============================================================ | | | 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 = 535993160 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.535993E+09 (real) CNSsolve>evaluate ($count = 2 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 2.00000 (real) CNSsolve>evaluate ($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_2" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:22-Jan-2010 14:14:18 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 3.924 -4.216 -0.319 1.00 4.40 COOR>ATOM 2 CB MET 1 4.667 -4.775 1.608 1.00 42.13 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 7.509000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -37.625000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 20.725000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -17.981000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 5.828000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -49.986000 CNSsolve>evaluate ($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 $XTRANS set to -57.4530 (real) CNSsolve>while ($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 $XTRANS set to -38.5970 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8090 (real) CNSsolve> while ($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 $YTRANS set to -18.9530 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -38.597000 -18.953000 -50.958000 ) COOR: selected 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: 1 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 $thickness) SELRPN: 203 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1893(MAXA= 200000) NBOND= 1908(MAXB= 200000) -> NTHETA= 3408(MAXT= 400000) NGRP= 130(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 1893 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2541(MAXA= 200000) NBOND= 2340(MAXB= 200000) -> NTHETA= 3624(MAXT= 400000) NGRP= 346(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2541 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2541 COOR: using atom subset. COOR: translation vector =( -38.597000 -18.953000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2541 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 14 atoms have been selected out of 2541 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2541 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 2541 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 2541 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2019(MAXA= 200000) NBOND= 1992(MAXB= 200000) -> NTHETA= 3450(MAXT= 400000) NGRP= 172(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 2019 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2667(MAXA= 200000) NBOND= 2424(MAXB= 200000) -> NTHETA= 3666(MAXT= 400000) NGRP= 388(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2667 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2667 COOR: using atom subset. COOR: translation vector =( -38.597000 -18.953000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2667 CNSsolve> ! all new water 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 2667 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2667 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 179 atoms have been selected out of 2667 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 555 atoms have been selected out of 2667 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2112(MAXA= 200000) NBOND= 2054(MAXB= 200000) -> NTHETA= 3481(MAXT= 400000) NGRP= 203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 93 atoms have been selected out of 2112 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2760(MAXA= 200000) NBOND= 2486(MAXB= 200000) -> NTHETA= 3697(MAXT= 400000) NGRP= 419(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2760 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2760 COOR: using atom subset. COOR: translation vector =( -38.597000 -18.953000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2760 CNSsolve> ! all new water 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 2760 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2760 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 2760 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 2760 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2118(MAXA= 200000) NBOND= 2058(MAXB= 200000) -> NTHETA= 3483(MAXT= 400000) NGRP= 205(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 2118 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2766(MAXA= 200000) NBOND= 2490(MAXB= 200000) -> NTHETA= 3699(MAXT= 400000) NGRP= 421(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2766 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2766 COOR: using atom subset. COOR: translation vector =( -38.597000 -18.953000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2766 CNSsolve> ! all new water 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 2766 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2766 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2766 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2766 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2118(MAXA= 200000) NBOND= 2058(MAXB= 200000) -> NTHETA= 3483(MAXT= 400000) NGRP= 205(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W115" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2118 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.970000E-01 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2766(MAXA= 200000) NBOND= 2490(MAXB= 200000) -> NTHETA= 3699(MAXT= 400000) NGRP= 421(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2766 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2766 COOR: using atom subset. COOR: translation vector =( -38.597000 -0.097000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2766 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 12 atoms have been selected out of 2766 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2766 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 171 atoms have been selected out of 2766 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 2766 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2217(MAXA= 200000) NBOND= 2124(MAXB= 200000) -> NTHETA= 3516(MAXT= 400000) NGRP= 238(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 2217 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -38.597000 -0.097000 -32.102000 ) COOR: selected 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: 83 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 $thickness) SELRPN: 74 atoms have been selected out of 2865 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 2865 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2394(MAXA= 200000) NBOND= 2242(MAXB= 200000) -> NTHETA= 3575(MAXT= 400000) NGRP= 297(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 2394 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3042(MAXA= 200000) NBOND= 2674(MAXB= 200000) -> NTHETA= 3791(MAXT= 400000) NGRP= 513(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3042 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3042 COOR: using atom subset. COOR: translation vector =( -38.597000 -0.097000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3042 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 62 atoms have been selected out of 3042 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3042 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 100 atoms have been selected out of 3042 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 3042 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2556(MAXA= 200000) NBOND= 2350(MAXB= 200000) -> NTHETA= 3629(MAXT= 400000) NGRP= 351(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 2556 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -38.597000 -0.097000 5.610000 ) COOR: selected 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 $thickness) SELRPN: 207 atoms have been selected out of 3204 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 621 atoms have been selected out of 3204 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2583(MAXA= 200000) NBOND= 2368(MAXB= 200000) -> NTHETA= 3638(MAXT= 400000) NGRP= 360(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 27 atoms have been selected out of 2583 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -38.597000 -0.097000 24.466000 ) COOR: selected 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 3231 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3231 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2583(MAXA= 200000) NBOND= 2368(MAXB= 200000) -> NTHETA= 3638(MAXT= 400000) NGRP= 360(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W125" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2583 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7590 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -38.597000 18.759000 -50.958000 ) COOR: selected 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: 0 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 $thickness) SELRPN: 214 atoms have been selected out of 3231 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 3231 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2589(MAXA= 200000) NBOND= 2372(MAXB= 200000) -> NTHETA= 3640(MAXT= 400000) NGRP= 362(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 2589 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3237(MAXA= 200000) NBOND= 2804(MAXB= 200000) -> NTHETA= 3856(MAXT= 400000) NGRP= 578(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3237 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3237 COOR: using atom subset. COOR: translation vector =( -38.597000 18.759000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3237 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 53 atoms have been selected out of 3237 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3237 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 102 atoms have been selected out of 3237 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 3237 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2772(MAXA= 200000) NBOND= 2494(MAXB= 200000) -> NTHETA= 3701(MAXT= 400000) NGRP= 423(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 2772 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3420(MAXA= 200000) NBOND= 2926(MAXB= 200000) -> NTHETA= 3917(MAXT= 400000) NGRP= 639(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3420 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3420 COOR: using atom subset. COOR: translation vector =( -38.597000 18.759000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3420 CNSsolve> ! all new water 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 3420 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3420 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 155 atoms have been selected out of 3420 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 3420 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 18.759000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 18.759000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W135" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 37.6150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 37.615000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 37.615000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 37.615000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 37.615000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -38.597000 37.615000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2572(MAXB= 200000) -> NTHETA= 3740(MAXT= 400000) NGRP= 462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W145" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -19.7410 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8090 (real) CNSsolve> while ($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 $YTRANS set to -18.9530 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3537(MAXA= 200000) NBOND= 3004(MAXB= 200000) -> NTHETA= 3956(MAXT= 400000) NGRP= 678(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -19.741000 -18.953000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 5 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2967(MAXA= 200000) NBOND= 2624(MAXB= 200000) -> NTHETA= 3766(MAXT= 400000) NGRP= 488(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 2967 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3615(MAXA= 200000) NBOND= 3056(MAXB= 200000) -> NTHETA= 3982(MAXT= 400000) NGRP= 704(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3615 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3615 COOR: using atom subset. COOR: translation vector =( -19.741000 -18.953000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3615 CNSsolve> ! all new water 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 3615 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3615 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 3615 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 3615 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3111(MAXA= 200000) NBOND= 2720(MAXB= 200000) -> NTHETA= 3814(MAXT= 400000) NGRP= 536(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 3111 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3759(MAXA= 200000) NBOND= 3152(MAXB= 200000) -> NTHETA= 4030(MAXT= 400000) NGRP= 752(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3759 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3759 COOR: using atom subset. COOR: translation vector =( -19.741000 -18.953000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3759 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 68 atoms have been selected out of 3759 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3759 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 89 atoms have been selected out of 3759 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 3759 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3288(MAXA= 200000) NBOND= 2838(MAXB= 200000) -> NTHETA= 3873(MAXT= 400000) NGRP= 595(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 3288 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3936(MAXA= 200000) NBOND= 3270(MAXB= 200000) -> NTHETA= 4089(MAXT= 400000) NGRP= 811(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3936 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3936 COOR: using atom subset. COOR: translation vector =( -19.741000 -18.953000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3936 CNSsolve> ! all new water 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 3936 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3936 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 167 atoms have been selected out of 3936 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 3936 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3405(MAXA= 200000) NBOND= 2916(MAXB= 200000) -> NTHETA= 3912(MAXT= 400000) NGRP= 634(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3405 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4053(MAXA= 200000) NBOND= 3348(MAXB= 200000) -> NTHETA= 4128(MAXT= 400000) NGRP= 850(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4053 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4053 COOR: using atom subset. COOR: translation vector =( -19.741000 -18.953000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4053 CNSsolve> ! all new water 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 4053 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4053 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4053 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4053 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3405(MAXA= 200000) NBOND= 2916(MAXB= 200000) -> NTHETA= 3912(MAXT= 400000) NGRP= 634(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W215" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3405 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.970000E-01 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4053(MAXA= 200000) NBOND= 3348(MAXB= 200000) -> NTHETA= 4128(MAXT= 400000) NGRP= 850(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4053 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4053 COOR: using atom subset. COOR: translation vector =( -19.741000 -0.097000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4053 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 52 atoms have been selected out of 4053 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4053 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 92 atoms have been selected out of 4053 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 432 atoms have been selected out of 4053 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3621(MAXA= 200000) NBOND= 3060(MAXB= 200000) -> NTHETA= 3984(MAXT= 400000) NGRP= 706(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 216 atoms have been selected out of 3621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4269(MAXA= 200000) NBOND= 3492(MAXB= 200000) -> NTHETA= 4200(MAXT= 400000) NGRP= 922(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4269 COOR: using atom subset. COOR: translation vector =( -19.741000 -0.097000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4269 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 151 atoms have been selected out of 4269 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 7 atoms have been selected out of 4269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4269 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3795(MAXA= 200000) NBOND= 3176(MAXB= 200000) -> NTHETA= 4042(MAXT= 400000) NGRP= 764(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3795 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4443(MAXA= 200000) NBOND= 3608(MAXB= 200000) -> NTHETA= 4258(MAXT= 400000) NGRP= 980(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4443 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4443 COOR: using atom subset. COOR: translation vector =( -19.741000 -0.097000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4443 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 200 atoms have been selected out of 4443 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4443 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4443 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 4443 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3843(MAXA= 200000) NBOND= 3208(MAXB= 200000) -> NTHETA= 4058(MAXT= 400000) NGRP= 780(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 3843 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4491(MAXA= 200000) NBOND= 3640(MAXB= 200000) -> NTHETA= 4274(MAXT= 400000) NGRP= 996(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4491 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4491 COOR: using atom subset. COOR: translation vector =( -19.741000 -0.097000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4491 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 28 atoms have been selected out of 4491 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4491 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 125 atoms have been selected out of 4491 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4491 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4032(MAXA= 200000) NBOND= 3334(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 843(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 4032 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4680(MAXA= 200000) NBOND= 3766(MAXB= 200000) -> NTHETA= 4337(MAXT= 400000) NGRP= 1059(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4680 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4680 COOR: using atom subset. COOR: translation vector =( -19.741000 -0.097000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4680 CNSsolve> ! all new water 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 4680 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4680 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4680 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4680 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4032(MAXA= 200000) NBOND= 3334(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 843(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W225" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4032 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7590 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4680(MAXA= 200000) NBOND= 3766(MAXB= 200000) -> NTHETA= 4337(MAXT= 400000) NGRP= 1059(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4680 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4680 COOR: using atom subset. COOR: translation vector =( -19.741000 18.759000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4680 CNSsolve> ! all new water 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 4680 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4680 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 4680 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 4680 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4044(MAXA= 200000) NBOND= 3342(MAXB= 200000) -> NTHETA= 4125(MAXT= 400000) NGRP= 847(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 4044 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4692(MAXA= 200000) NBOND= 3774(MAXB= 200000) -> NTHETA= 4341(MAXT= 400000) NGRP= 1063(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4692 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4692 COOR: using atom subset. COOR: translation vector =( -19.741000 18.759000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4692 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 68 atoms have been selected out of 4692 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4692 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 77 atoms have been selected out of 4692 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 4692 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4257(MAXA= 200000) NBOND= 3484(MAXB= 200000) -> NTHETA= 4196(MAXT= 400000) NGRP= 918(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 4257 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4905(MAXA= 200000) NBOND= 3916(MAXB= 200000) -> NTHETA= 4412(MAXT= 400000) NGRP= 1134(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4905 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4905 COOR: using atom subset. COOR: translation vector =( -19.741000 18.759000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4905 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 56 atoms have been selected out of 4905 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4905 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 91 atoms have been selected out of 4905 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 4905 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 18.759000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 18.759000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W235" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.6150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 37.615000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 37.615000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 37.615000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 37.615000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -19.741000 37.615000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W245" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -0.885000 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8090 (real) CNSsolve> while ($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 $YTRANS set to -18.9530 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -0.885000 -18.953000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water 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 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4464(MAXA= 200000) NBOND= 3622(MAXB= 200000) -> NTHETA= 4265(MAXT= 400000) NGRP= 987(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4464 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4054(MAXB= 200000) -> NTHETA= 4481(MAXT= 400000) NGRP= 1203(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5112 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5112 COOR: using atom subset. COOR: translation vector =( -0.885000 -18.953000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5112 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 5112 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 5112 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4485(MAXA= 200000) NBOND= 3636(MAXB= 200000) -> NTHETA= 4272(MAXT= 400000) NGRP= 994(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 4485 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5133(MAXA= 200000) NBOND= 4068(MAXB= 200000) -> NTHETA= 4488(MAXT= 400000) NGRP= 1210(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5133 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5133 COOR: using atom subset. COOR: translation vector =( -0.885000 -18.953000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 31 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 121 atoms have been selected out of 5133 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 5133 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3764(MAXB= 200000) -> NTHETA= 4336(MAXT= 400000) NGRP= 1058(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5325(MAXA= 200000) NBOND= 4196(MAXB= 200000) -> NTHETA= 4552(MAXT= 400000) NGRP= 1274(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( -0.885000 -18.953000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 13 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 171 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4773(MAXA= 200000) NBOND= 3828(MAXB= 200000) -> NTHETA= 4368(MAXT= 400000) NGRP= 1090(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 4773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5421(MAXA= 200000) NBOND= 4260(MAXB= 200000) -> NTHETA= 4584(MAXT= 400000) NGRP= 1306(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5421 COOR: using atom subset. COOR: translation vector =( -0.885000 -18.953000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5421 CNSsolve> ! all new water 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 5421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5421 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4773(MAXA= 200000) NBOND= 3828(MAXB= 200000) -> NTHETA= 4368(MAXT= 400000) NGRP= 1090(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W315" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.970000E-01 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5421(MAXA= 200000) NBOND= 4260(MAXB= 200000) -> NTHETA= 4584(MAXT= 400000) NGRP= 1306(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5421 COOR: using atom subset. COOR: translation vector =( -0.885000 -0.097000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5421 CNSsolve> ! all new water 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 5421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5421 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4782(MAXA= 200000) NBOND= 3834(MAXB= 200000) -> NTHETA= 4371(MAXT= 400000) NGRP= 1093(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 4782 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5430(MAXA= 200000) NBOND= 4266(MAXB= 200000) -> NTHETA= 4587(MAXT= 400000) NGRP= 1309(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5430 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5430 COOR: using atom subset. COOR: translation vector =( -0.885000 -0.097000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5430 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 3 atoms have been selected out of 5430 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5430 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 175 atoms have been selected out of 5430 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 5430 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4896(MAXA= 200000) NBOND= 3910(MAXB= 200000) -> NTHETA= 4409(MAXT= 400000) NGRP= 1131(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 4896 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5544(MAXA= 200000) NBOND= 4342(MAXB= 200000) -> NTHETA= 4625(MAXT= 400000) NGRP= 1347(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5544 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5544 COOR: using atom subset. COOR: translation vector =( -0.885000 -0.097000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5544 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 74 atoms have been selected out of 5544 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5544 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 68 atoms have been selected out of 5544 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 5544 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5118(MAXA= 200000) NBOND= 4058(MAXB= 200000) -> NTHETA= 4483(MAXT= 400000) NGRP= 1205(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 5118 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5766(MAXA= 200000) NBOND= 4490(MAXB= 200000) -> NTHETA= 4699(MAXT= 400000) NGRP= 1421(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5766 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5766 COOR: using atom subset. COOR: translation vector =( -0.885000 -0.097000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5766 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 36 atoms have been selected out of 5766 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5766 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 124 atoms have been selected out of 5766 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 480 atoms have been selected out of 5766 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5286(MAXA= 200000) NBOND= 4170(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1261(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 168 atoms have been selected out of 5286 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5934(MAXA= 200000) NBOND= 4602(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1477(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5934 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5934 COOR: using atom subset. COOR: translation vector =( -0.885000 -0.097000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5934 CNSsolve> ! all new water 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 5934 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5934 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5934 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5934 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5286(MAXA= 200000) NBOND= 4170(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1261(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W325" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5286 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7590 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5934(MAXA= 200000) NBOND= 4602(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1477(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5934 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5934 COOR: using atom subset. COOR: translation vector =( -0.885000 18.759000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5934 CNSsolve> ! all new water 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 5934 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5934 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5934 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5934 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5286(MAXA= 200000) NBOND= 4170(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1261(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5286 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5934(MAXA= 200000) NBOND= 4602(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1477(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5934 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5934 COOR: using atom subset. COOR: translation vector =( -0.885000 18.759000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5934 CNSsolve> ! all new water 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 5934 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5934 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 5934 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 5934 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5304(MAXA= 200000) NBOND= 4182(MAXB= 200000) -> NTHETA= 4545(MAXT= 400000) NGRP= 1267(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 5304 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5952(MAXA= 200000) NBOND= 4614(MAXB= 200000) -> NTHETA= 4761(MAXT= 400000) NGRP= 1483(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5952 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5952 COOR: using atom subset. COOR: translation vector =( -0.885000 18.759000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5952 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 5952 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5952 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 5952 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5952 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 18.759000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 18.759000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W335" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.6150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 37.615000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 37.615000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 37.615000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 37.615000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( -0.885000 37.615000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W345" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.9710 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8090 (real) CNSsolve> while ($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 $YTRANS set to -18.9530 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( 17.971000 -18.953000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( 17.971000 -18.953000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5346(MAXA= 200000) NBOND= 4210(MAXB= 200000) -> NTHETA= 4559(MAXT= 400000) NGRP= 1281(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5346 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5994(MAXA= 200000) NBOND= 4642(MAXB= 200000) -> NTHETA= 4775(MAXT= 400000) NGRP= 1497(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5994 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5994 COOR: using atom subset. COOR: translation vector =( 17.971000 -18.953000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5994 CNSsolve> ! all new water 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 5994 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5994 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5994 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5994 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5352(MAXA= 200000) NBOND= 4214(MAXB= 200000) -> NTHETA= 4561(MAXT= 400000) NGRP= 1283(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5352 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6000(MAXA= 200000) NBOND= 4646(MAXB= 200000) -> NTHETA= 4777(MAXT= 400000) NGRP= 1499(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6000 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6000 COOR: using atom subset. COOR: translation vector =( 17.971000 -18.953000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6000 CNSsolve> ! all new water 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 6000 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6000 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 6000 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 6000 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5373(MAXA= 200000) NBOND= 4228(MAXB= 200000) -> NTHETA= 4568(MAXT= 400000) NGRP= 1290(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 5373 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6021(MAXA= 200000) NBOND= 4660(MAXB= 200000) -> NTHETA= 4784(MAXT= 400000) NGRP= 1506(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6021 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6021 COOR: using atom subset. COOR: translation vector =( 17.971000 -18.953000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> ! all new water 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 6021 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6021 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6021 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5373(MAXA= 200000) NBOND= 4228(MAXB= 200000) -> NTHETA= 4568(MAXT= 400000) NGRP= 1290(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W415" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5373 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.970000E-01 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6021(MAXA= 200000) NBOND= 4660(MAXB= 200000) -> NTHETA= 4784(MAXT= 400000) NGRP= 1506(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6021 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6021 COOR: using atom subset. COOR: translation vector =( 17.971000 -0.097000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> ! all new water 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 6021 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6021 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6021 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5373(MAXA= 200000) NBOND= 4228(MAXB= 200000) -> NTHETA= 4568(MAXT= 400000) NGRP= 1290(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5373 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6021(MAXA= 200000) NBOND= 4660(MAXB= 200000) -> NTHETA= 4784(MAXT= 400000) NGRP= 1506(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6021 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6021 COOR: using atom subset. COOR: translation vector =( 17.971000 -0.097000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> ! all new water 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 6021 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6021 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6021 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5373(MAXA= 200000) NBOND= 4228(MAXB= 200000) -> NTHETA= 4568(MAXT= 400000) NGRP= 1290(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5373 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6021(MAXA= 200000) NBOND= 4660(MAXB= 200000) -> NTHETA= 4784(MAXT= 400000) NGRP= 1506(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6021 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6021 COOR: using atom subset. COOR: translation vector =( 17.971000 -0.097000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6021 CNSsolve> ! all new water 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 6021 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6021 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6021 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6021 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5388(MAXA= 200000) NBOND= 4238(MAXB= 200000) -> NTHETA= 4573(MAXT= 400000) NGRP= 1295(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5388 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6036(MAXA= 200000) NBOND= 4670(MAXB= 200000) -> NTHETA= 4789(MAXT= 400000) NGRP= 1511(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6036 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6036 COOR: using atom subset. COOR: translation vector =( 17.971000 -0.097000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6036 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 3 atoms have been selected out of 6036 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6036 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 196 atoms have been selected out of 6036 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6036 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 -0.097000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W425" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7590 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 18.759000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 18.759000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 18.759000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 18.759000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 18.759000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W435" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.6150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -69.8140 (real) CNSsolve> while ($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 $ZTRANS set to -50.9580 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 37.615000 -50.958000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -32.1020 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 37.615000 -32.102000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -13.2460 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 37.615000 -13.246000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 5.61000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 37.615000 5.610000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 24.4660 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6087(MAXA= 200000) NBOND= 4704(MAXB= 200000) -> NTHETA= 4806(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6087 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6087 COOR: using atom subset. COOR: translation vector =( 17.971000 37.615000 24.466000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> ! all new water 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 6087 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6087 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6087 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6087 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W445" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5439 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5439 atoms have been selected out of 5439 CNSsolve>show min (store1) (segid w*) SELRPN: 3582 atoms have been selected out of 5439 SHOW: minimum of selected elements = 1858.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3582 atoms have been selected out of 5439 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3582 atoms have been selected out of 5439 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3582 atoms have been selected out of 5439 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5439 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5439(MAXA= 200000) NBOND= 4272(MAXB= 200000) -> NTHETA= 4590(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1857 atoms have been selected out of 5439 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_2_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB_w/resa_2_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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 6 atoms have been selected out of 5439 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 5439 SELRPN: 6 atoms have been selected out of 5439 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 5439 SELRPN: 6 atoms have been selected out of 5439 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 5439 SELRPN: 6 atoms have been selected out of 5439 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 5439 SELRPN: 6 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 3 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 2 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 9 and name C ) (resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 10 and name N ) (resid 10 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 10 and name C ) (resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 11 and name N ) (resid 11 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 24 and name C ) (resid 25 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 25 and name N ) (resid 25 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 25 and name C ) (resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 26 and name N ) (resid 26 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 26 and name C ) (resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 27 and name N ) (resid 27 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 32 and name C ) (resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 33 and name N ) (resid 33 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 33 and name C ) (resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 34 and name N ) (resid 34 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 47 and name C ) (resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 48 and name N ) (resid 48 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 58 and name C ) (resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 59 and name N ) (resid 59 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 59 and name C ) (resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 60 and name N ) (resid 60 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5439 SELRPN: 1 atoms have been selected out of 5439 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 5439 SELRPN: 1 atoms have been selected out of 5439 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: 3582 atoms have been selected out of 5439 SELRPN: 3582 atoms have been selected out of 5439 SELRPN: 3582 atoms have been selected out of 5439 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 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 5439 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10746 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9261 exclusions and 4748 interactions(1-4) NBONDS: found 531411 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7264.548 grad(E)=10.354 E(BOND)=17.471 E(ANGL)=12.073 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=720.233 E(ELEC)=-8721.166 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7352.892 grad(E)=8.670 E(BOND)=22.085 E(ANGL)=18.914 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=712.040 E(ELEC)=-8812.773 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7479.982 grad(E)=7.901 E(BOND)=105.080 E(ANGL)=139.186 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=686.122 E(ELEC)=-9117.212 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7634.279 grad(E)=6.363 E(BOND)=221.187 E(ANGL)=67.274 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=665.225 E(ELEC)=-9294.805 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7702.696 grad(E)=6.801 E(BOND)=442.081 E(ANGL)=21.389 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=641.700 E(ELEC)=-9514.707 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7915.108 grad(E)=6.246 E(BOND)=480.114 E(ANGL)=23.332 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=641.959 E(ELEC)=-9767.356 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8058.213 grad(E)=8.537 E(BOND)=768.897 E(ANGL)=41.165 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=655.911 E(ELEC)=-10231.028 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8423.352 grad(E)=11.440 E(BOND)=631.659 E(ANGL)=96.375 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=694.088 E(ELEC)=-10552.315 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8423.460 grad(E)=11.602 E(BOND)=631.514 E(ANGL)=100.738 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=695.255 E(ELEC)=-10557.809 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8806.903 grad(E)=9.445 E(BOND)=614.233 E(ANGL)=93.710 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=743.793 E(ELEC)=-10965.481 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8808.282 grad(E)=9.076 E(BOND)=607.896 E(ANGL)=80.911 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=739.465 E(ELEC)=-10943.396 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8951.152 grad(E)=7.427 E(BOND)=378.984 E(ANGL)=60.500 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=733.118 E(ELEC)=-10830.596 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8959.563 grad(E)=6.339 E(BOND)=410.950 E(ANGL)=40.896 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=734.016 E(ELEC)=-10852.267 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9023.292 grad(E)=5.594 E(BOND)=328.468 E(ANGL)=24.507 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=732.927 E(ELEC)=-10816.036 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9043.712 grad(E)=6.216 E(BOND)=270.965 E(ANGL)=27.087 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=732.292 E(ELEC)=-10780.898 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9097.624 grad(E)=6.839 E(BOND)=207.715 E(ANGL)=112.957 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=723.099 E(ELEC)=-10848.236 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9103.085 grad(E)=6.027 E(BOND)=219.121 E(ANGL)=78.578 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=724.959 E(ELEC)=-10832.585 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9186.467 grad(E)=5.807 E(BOND)=178.843 E(ANGL)=76.868 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=723.026 E(ELEC)=-10872.046 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-9290.437 grad(E)=7.515 E(BOND)=176.175 E(ANGL)=84.829 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=728.115 E(ELEC)=-10986.397 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9499.124 grad(E)=8.191 E(BOND)=309.884 E(ANGL)=59.714 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=719.394 E(ELEC)=-11294.958 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9501.494 grad(E)=8.651 E(BOND)=336.088 E(ANGL)=67.107 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=720.334 E(ELEC)=-11331.865 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9601.374 grad(E)=7.668 E(BOND)=629.203 E(ANGL)=63.263 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=704.404 E(ELEC)=-11705.086 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9639.984 grad(E)=5.748 E(BOND)=494.382 E(ANGL)=27.839 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=707.355 E(ELEC)=-11576.402 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9681.440 grad(E)=5.351 E(BOND)=440.115 E(ANGL)=27.106 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=704.836 E(ELEC)=-11560.339 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9705.090 grad(E)=5.894 E(BOND)=388.803 E(ANGL)=34.014 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=701.477 E(ELEC)=-11536.226 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9754.168 grad(E)=6.998 E(BOND)=325.363 E(ANGL)=70.665 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=715.853 E(ELEC)=-11572.890 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9757.831 grad(E)=6.239 E(BOND)=335.472 E(ANGL)=52.591 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=712.518 E(ELEC)=-11565.252 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- NBONDS: found 531747 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9834.103 grad(E)=6.121 E(BOND)=299.432 E(ANGL)=62.943 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=738.378 E(ELEC)=-11641.698 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-9851.666 grad(E)=6.919 E(BOND)=297.612 E(ANGL)=84.765 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=764.725 E(ELEC)=-11705.610 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9894.868 grad(E)=7.339 E(BOND)=270.926 E(ANGL)=56.903 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=787.596 E(ELEC)=-11717.135 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9911.774 grad(E)=5.697 E(BOND)=275.563 E(ANGL)=39.928 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=778.908 E(ELEC)=-11713.014 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9955.552 grad(E)=5.371 E(BOND)=284.987 E(ANGL)=34.769 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=786.899 E(ELEC)=-11769.048 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10025.547 grad(E)=6.562 E(BOND)=389.060 E(ANGL)=50.362 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=827.176 E(ELEC)=-11998.987 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10025.848 grad(E)=8.937 E(BOND)=601.786 E(ANGL)=106.010 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=900.818 E(ELEC)=-12341.305 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10087.110 grad(E)=6.077 E(BOND)=472.540 E(ANGL)=46.462 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=860.100 E(ELEC)=-12173.054 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10157.825 grad(E)=5.606 E(BOND)=393.910 E(ANGL)=30.613 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=878.224 E(ELEC)=-12167.414 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10172.573 grad(E)=6.441 E(BOND)=356.661 E(ANGL)=35.302 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=892.146 E(ELEC)=-12163.524 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10237.806 grad(E)=6.424 E(BOND)=325.754 E(ANGL)=63.457 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=929.066 E(ELEC)=-12262.925 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-10243.644 grad(E)=5.739 E(BOND)=324.868 E(ANGL)=45.631 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=920.206 E(ELEC)=-12241.190 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10294.526 grad(E)=5.316 E(BOND)=266.399 E(ANGL)=48.272 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=907.306 E(ELEC)=-12223.344 | | E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- 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 5439 CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16317 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9261 exclusions and 4748 interactions(1-4) NBONDS: found 532097 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10294.526 grad(E)=5.316 E(BOND)=266.399 E(ANGL)=48.272 | | E(DIHE)=706.022 E(IMPR)=0.166 E(VDW )=907.306 E(ELEC)=-12223.344 | | E(HARM)=0.000 E(CDIH)=0.173 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10304.223 grad(E)=5.001 E(BOND)=264.439 E(ANGL)=47.507 | | E(DIHE)=705.775 E(IMPR)=0.167 E(VDW )=904.734 E(ELEC)=-12227.499 | | E(HARM)=0.002 E(CDIH)=0.164 E(NOE )=0.489 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10364.266 grad(E)=3.409 E(BOND)=269.563 E(ANGL)=44.245 | | E(DIHE)=703.577 E(IMPR)=0.224 E(VDW )=882.166 E(ELEC)=-12264.878 | | E(HARM)=0.152 E(CDIH)=0.111 E(NOE )=0.575 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10377.172 grad(E)=4.439 E(BOND)=298.949 E(ANGL)=45.951 | | E(DIHE)=702.009 E(IMPR)=0.325 E(VDW )=866.421 E(ELEC)=-12291.990 | | E(HARM)=0.416 E(CDIH)=0.102 E(NOE )=0.645 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10473.169 grad(E)=3.505 E(BOND)=322.380 E(ANGL)=47.380 | | E(DIHE)=698.990 E(IMPR)=1.149 E(VDW )=830.863 E(ELEC)=-12376.388 | | E(HARM)=1.408 E(CDIH)=0.381 E(NOE )=0.667 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10550.119 grad(E)=5.701 E(BOND)=448.749 E(ANGL)=70.825 | | E(DIHE)=693.065 E(IMPR)=5.017 E(VDW )=768.524 E(ELEC)=-12544.990 | | E(HARM)=6.103 E(CDIH)=1.869 E(NOE )=0.717 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-10691.974 grad(E)=6.515 E(BOND)=533.766 E(ANGL)=140.909 | | E(DIHE)=683.558 E(IMPR)=19.208 E(VDW )=688.922 E(ELEC)=-12782.582 | | E(HARM)=21.261 E(CDIH)=2.542 E(NOE )=0.441 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-10697.024 grad(E)=5.419 E(BOND)=501.991 E(ANGL)=124.781 | | E(DIHE)=684.985 E(IMPR)=16.402 E(VDW )=699.647 E(ELEC)=-12745.615 | | E(HARM)=18.180 E(CDIH)=2.126 E(NOE )=0.479 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10823.534 grad(E)=4.829 E(BOND)=435.066 E(ANGL)=200.211 | | E(DIHE)=676.649 E(IMPR)=32.767 E(VDW )=652.677 E(ELEC)=-12860.871 | | E(HARM)=36.579 E(CDIH)=3.072 E(NOE )=0.317 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10823.734 grad(E)=4.645 E(BOND)=434.126 E(ANGL)=196.375 | | E(DIHE)=676.946 E(IMPR)=32.046 E(VDW )=654.203 E(ELEC)=-12856.485 | | E(HARM)=35.732 E(CDIH)=3.002 E(NOE )=0.322 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10909.974 grad(E)=3.939 E(BOND)=357.722 E(ANGL)=245.833 | | E(DIHE)=672.100 E(IMPR)=43.846 E(VDW )=625.725 E(ELEC)=-12908.563 | | E(HARM)=51.473 E(CDIH)=1.620 E(NOE )=0.269 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10910.346 grad(E)=3.696 E(BOND)=358.028 E(ANGL)=241.941 | | E(DIHE)=672.383 E(IMPR)=43.064 E(VDW )=627.303 E(ELEC)=-12905.376 | | E(HARM)=50.392 E(CDIH)=1.646 E(NOE )=0.273 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10971.985 grad(E)=3.262 E(BOND)=318.300 E(ANGL)=248.315 | | E(DIHE)=669.927 E(IMPR)=46.573 E(VDW )=607.936 E(ELEC)=-12922.618 | | E(HARM)=58.902 E(CDIH)=0.426 E(NOE )=0.255 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-10973.385 grad(E)=3.752 E(BOND)=318.947 E(ANGL)=250.662 | | E(DIHE)=669.511 E(IMPR)=47.237 E(VDW )=604.757 E(ELEC)=-12925.635 | | E(HARM)=60.540 E(CDIH)=0.346 E(NOE )=0.252 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11033.314 grad(E)=3.637 E(BOND)=306.150 E(ANGL)=245.148 | | E(DIHE)=666.371 E(IMPR)=48.415 E(VDW )=584.110 E(ELEC)=-12954.670 | | E(HARM)=70.837 E(CDIH)=0.109 E(NOE )=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11033.455 grad(E)=3.471 E(BOND)=304.471 E(ANGL)=244.931 | | E(DIHE)=666.507 E(IMPR)=48.341 E(VDW )=584.989 E(ELEC)=-12953.327 | | E(HARM)=70.307 E(CDIH)=0.110 E(NOE )=0.217 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11100.789 grad(E)=3.073 E(BOND)=308.995 E(ANGL)=228.586 | | E(DIHE)=664.528 E(IMPR)=46.880 E(VDW )=573.899 E(ELEC)=-13002.798 | | E(HARM)=78.534 E(CDIH)=0.381 E(NOE )=0.205 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11108.529 grad(E)=4.157 E(BOND)=326.666 E(ANGL)=227.169 | | E(DIHE)=663.795 E(IMPR)=46.504 E(VDW )=569.702 E(ELEC)=-13026.300 | | E(HARM)=83.099 E(CDIH)=0.633 E(NOE )=0.203 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11173.451 grad(E)=3.758 E(BOND)=346.933 E(ANGL)=215.332 | | E(DIHE)=662.656 E(IMPR)=44.384 E(VDW )=565.663 E(ELEC)=-13107.321 | | E(HARM)=97.880 E(CDIH)=0.808 E(NOE )=0.213 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-11174.704 grad(E)=3.293 E(BOND)=338.316 E(ANGL)=214.685 | | E(DIHE)=662.715 E(IMPR)=44.517 E(VDW )=565.738 E(ELEC)=-13097.516 | | E(HARM)=95.863 E(CDIH)=0.767 E(NOE )=0.212 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11217.458 grad(E)=2.758 E(BOND)=349.581 E(ANGL)=203.882 | | E(DIHE)=661.674 E(IMPR)=42.944 E(VDW )=563.577 E(ELEC)=-13144.153 | | E(HARM)=104.284 E(CDIH)=0.536 E(NOE )=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11217.558 grad(E)=2.882 E(BOND)=351.823 E(ANGL)=203.610 | | E(DIHE)=661.628 E(IMPR)=42.880 E(VDW )=563.532 E(ELEC)=-13146.527 | | E(HARM)=104.751 E(CDIH)=0.529 E(NOE )=0.217 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11256.339 grad(E)=2.725 E(BOND)=369.262 E(ANGL)=190.529 | | E(DIHE)=660.454 E(IMPR)=41.267 E(VDW )=559.272 E(ELEC)=-13189.260 | | E(HARM)=111.685 E(CDIH)=0.270 E(NOE )=0.183 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11257.927 grad(E)=3.281 E(BOND)=379.705 E(ANGL)=188.642 | | E(DIHE)=660.189 E(IMPR)=40.928 E(VDW )=558.466 E(ELEC)=-13199.860 | | E(HARM)=113.571 E(CDIH)=0.257 E(NOE )=0.175 | ------------------------------------------------------------------------------- NBONDS: found 532319 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11308.352 grad(E)=2.656 E(BOND)=384.780 E(ANGL)=175.574 | | E(DIHE)=658.459 E(IMPR)=38.874 E(VDW )=553.174 E(ELEC)=-13242.981 | | E(HARM)=123.270 E(CDIH)=0.363 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-11311.671 grad(E)=3.309 E(BOND)=395.216 E(ANGL)=174.670 | | E(DIHE)=657.955 E(IMPR)=38.346 E(VDW )=551.957 E(ELEC)=-13257.278 | | E(HARM)=126.895 E(CDIH)=0.443 E(NOE )=0.123 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11359.369 grad(E)=3.336 E(BOND)=375.915 E(ANGL)=178.622 | | E(DIHE)=655.590 E(IMPR)=36.766 E(VDW )=546.072 E(ELEC)=-13295.823 | | E(HARM)=142.618 E(CDIH)=0.740 E(NOE )=0.132 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-11360.004 grad(E)=2.993 E(BOND)=374.089 E(ANGL)=176.975 | | E(DIHE)=655.807 E(IMPR)=36.867 E(VDW )=546.488 E(ELEC)=-13291.864 | | E(HARM)=140.839 E(CDIH)=0.665 E(NOE )=0.131 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11393.544 grad(E)=3.097 E(BOND)=350.052 E(ANGL)=185.904 | | E(DIHE)=653.830 E(IMPR)=36.284 E(VDW )=544.390 E(ELEC)=-13317.739 | | E(HARM)=153.011 E(CDIH)=0.578 E(NOE )=0.145 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11394.184 grad(E)=2.726 E(BOND)=349.370 E(ANGL)=184.040 | | E(DIHE)=654.056 E(IMPR)=36.318 E(VDW )=544.518 E(ELEC)=-13314.625 | | E(HARM)=151.442 E(CDIH)=0.554 E(NOE )=0.143 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11426.269 grad(E)=2.376 E(BOND)=330.172 E(ANGL)=185.741 | | E(DIHE)=652.615 E(IMPR)=35.944 E(VDW )=544.977 E(ELEC)=-13336.513 | | E(HARM)=160.195 E(CDIH)=0.466 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11426.980 grad(E)=2.710 E(BOND)=330.583 E(ANGL)=186.809 | | E(DIHE)=652.377 E(IMPR)=35.915 E(VDW )=545.192 E(ELEC)=-13340.304 | | E(HARM)=161.818 E(CDIH)=0.497 E(NOE )=0.134 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11465.454 grad(E)=2.670 E(BOND)=322.922 E(ANGL)=186.893 | | E(DIHE)=650.464 E(IMPR)=36.039 E(VDW )=546.843 E(ELEC)=-13381.542 | | E(HARM)=172.260 E(CDIH)=0.548 E(NOE )=0.120 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11467.041 grad(E)=3.220 E(BOND)=326.691 E(ANGL)=188.600 | | E(DIHE)=650.019 E(IMPR)=36.145 E(VDW )=547.531 E(ELEC)=-13391.837 | | E(HARM)=175.095 E(CDIH)=0.598 E(NOE )=0.116 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11512.650 grad(E)=2.639 E(BOND)=334.556 E(ANGL)=194.032 | | E(DIHE)=647.566 E(IMPR)=37.254 E(VDW )=552.937 E(ELEC)=-13469.690 | | E(HARM)=189.750 E(CDIH)=0.857 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11513.472 grad(E)=2.974 E(BOND)=339.909 E(ANGL)=196.386 | | E(DIHE)=647.222 E(IMPR)=37.491 E(VDW )=554.008 E(ELEC)=-13481.717 | | E(HARM)=192.224 E(CDIH)=0.920 E(NOE )=0.084 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11549.834 grad(E)=2.878 E(BOND)=362.900 E(ANGL)=202.860 | | E(DIHE)=645.009 E(IMPR)=39.194 E(VDW )=562.028 E(ELEC)=-13570.552 | | E(HARM)=208.159 E(CDIH)=0.505 E(NOE )=0.063 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11550.013 grad(E)=2.700 E(BOND)=359.538 E(ANGL)=201.939 | | E(DIHE)=645.144 E(IMPR)=39.062 E(VDW )=561.425 E(ELEC)=-13564.723 | | E(HARM)=207.043 E(CDIH)=0.495 E(NOE )=0.064 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11581.273 grad(E)=2.545 E(BOND)=372.731 E(ANGL)=201.287 | | E(DIHE)=643.724 E(IMPR)=39.803 E(VDW )=567.795 E(ELEC)=-13626.575 | | E(HARM)=219.436 E(CDIH)=0.457 E(NOE )=0.068 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11581.360 grad(E)=2.669 E(BOND)=374.756 E(ANGL)=201.509 | | E(DIHE)=643.650 E(IMPR)=39.855 E(VDW )=568.195 E(ELEC)=-13630.027 | | E(HARM)=220.169 E(CDIH)=0.464 E(NOE )=0.069 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16317 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11801.529 grad(E)=2.794 E(BOND)=374.756 E(ANGL)=201.509 | | E(DIHE)=643.650 E(IMPR)=39.855 E(VDW )=568.195 E(ELEC)=-13630.027 | | E(HARM)=0.000 E(CDIH)=0.464 E(NOE )=0.069 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11810.366 grad(E)=2.208 E(BOND)=370.304 E(ANGL)=200.327 | | E(DIHE)=643.470 E(IMPR)=39.874 E(VDW )=567.520 E(ELEC)=-13632.368 | | E(HARM)=0.006 E(CDIH)=0.432 E(NOE )=0.070 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11823.026 grad(E)=2.278 E(BOND)=370.089 E(ANGL)=198.199 | | E(DIHE)=642.892 E(IMPR)=39.954 E(VDW )=565.398 E(ELEC)=-13640.094 | | E(HARM)=0.102 E(CDIH)=0.359 E(NOE )=0.076 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11844.767 grad(E)=1.693 E(BOND)=365.086 E(ANGL)=196.000 | | E(DIHE)=642.365 E(IMPR)=40.390 E(VDW )=562.454 E(ELEC)=-13651.797 | | E(HARM)=0.307 E(CDIH)=0.346 E(NOE )=0.083 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11852.905 grad(E)=2.507 E(BOND)=370.481 E(ANGL)=197.239 | | E(DIHE)=641.863 E(IMPR)=40.960 E(VDW )=559.593 E(ELEC)=-13664.525 | | E(HARM)=0.755 E(CDIH)=0.639 E(NOE )=0.091 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11883.545 grad(E)=2.428 E(BOND)=365.556 E(ANGL)=210.077 | | E(DIHE)=641.201 E(IMPR)=43.415 E(VDW )=554.614 E(ELEC)=-13701.766 | | E(HARM)=2.410 E(CDIH)=0.850 E(NOE )=0.098 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11883.567 grad(E)=2.494 E(BOND)=365.943 E(ANGL)=210.670 | | E(DIHE)=641.189 E(IMPR)=43.491 E(VDW )=554.503 E(ELEC)=-13702.791 | | E(HARM)=2.473 E(CDIH)=0.858 E(NOE )=0.098 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11910.488 grad(E)=2.416 E(BOND)=370.978 E(ANGL)=237.655 | | E(DIHE)=639.955 E(IMPR)=47.547 E(VDW )=551.629 E(ELEC)=-13764.669 | | E(HARM)=5.614 E(CDIH)=0.708 E(NOE )=0.094 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11910.848 grad(E)=2.153 E(BOND)=368.381 E(ANGL)=234.092 | | E(DIHE)=640.063 E(IMPR)=47.095 E(VDW )=551.810 E(ELEC)=-13758.293 | | E(HARM)=5.213 E(CDIH)=0.695 E(NOE )=0.094 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11933.529 grad(E)=1.969 E(BOND)=371.800 E(ANGL)=251.480 | | E(DIHE)=639.157 E(IMPR)=50.720 E(VDW )=552.711 E(ELEC)=-13808.251 | | E(HARM)=8.107 E(CDIH)=0.665 E(NOE )=0.080 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11933.855 grad(E)=2.212 E(BOND)=374.290 E(ANGL)=254.296 | | E(DIHE)=639.040 E(IMPR)=51.239 E(VDW )=552.927 E(ELEC)=-13815.006 | | E(HARM)=8.569 E(CDIH)=0.712 E(NOE )=0.078 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11958.431 grad(E)=2.222 E(BOND)=385.358 E(ANGL)=268.058 | | E(DIHE)=638.230 E(IMPR)=55.268 E(VDW )=556.977 E(ELEC)=-13875.875 | | E(HARM)=12.932 E(CDIH)=0.556 E(NOE )=0.065 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11958.560 grad(E)=2.389 E(BOND)=387.536 E(ANGL)=269.454 | | E(DIHE)=638.170 E(IMPR)=55.599 E(VDW )=557.355 E(ELEC)=-13880.635 | | E(HARM)=13.330 E(CDIH)=0.567 E(NOE )=0.064 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11986.185 grad(E)=2.102 E(BOND)=396.436 E(ANGL)=284.788 | | E(DIHE)=636.733 E(IMPR)=59.810 E(VDW )=561.904 E(ELEC)=-13946.163 | | E(HARM)=19.596 E(CDIH)=0.646 E(NOE )=0.064 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11986.562 grad(E)=2.359 E(BOND)=399.781 E(ANGL)=287.608 | | E(DIHE)=636.559 E(IMPR)=60.391 E(VDW )=562.616 E(ELEC)=-13954.795 | | E(HARM)=20.553 E(CDIH)=0.661 E(NOE )=0.065 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12014.055 grad(E)=2.308 E(BOND)=401.205 E(ANGL)=305.745 | | E(DIHE)=634.766 E(IMPR)=64.534 E(VDW )=567.755 E(ELEC)=-14018.185 | | E(HARM)=29.479 E(CDIH)=0.539 E(NOE )=0.107 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12014.057 grad(E)=2.327 E(BOND)=401.369 E(ANGL)=305.957 | | E(DIHE)=634.752 E(IMPR)=64.570 E(VDW )=567.806 E(ELEC)=-14018.722 | | E(HARM)=29.564 E(CDIH)=0.539 E(NOE )=0.108 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12035.130 grad(E)=2.544 E(BOND)=403.773 E(ANGL)=322.605 | | E(DIHE)=633.463 E(IMPR)=67.658 E(VDW )=572.227 E(ELEC)=-14075.334 | | E(HARM)=39.979 E(CDIH)=0.307 E(NOE )=0.191 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-12036.153 grad(E)=2.053 E(BOND)=399.639 E(ANGL)=318.917 | | E(DIHE)=633.673 E(IMPR)=67.089 E(VDW )=571.327 E(ELEC)=-14065.263 | | E(HARM)=37.969 E(CDIH)=0.322 E(NOE )=0.173 | ------------------------------------------------------------------------------- NBONDS: found 532713 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12060.540 grad(E)=1.964 E(BOND)=394.654 E(ANGL)=322.545 | | E(DIHE)=632.510 E(IMPR)=68.210 E(VDW )=572.346 E(ELEC)=-14096.590 | | E(HARM)=45.074 E(CDIH)=0.473 E(NOE )=0.238 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12065.658 grad(E)=3.025 E(BOND)=400.267 E(ANGL)=327.026 | | E(DIHE)=631.727 E(IMPR)=69.084 E(VDW )=573.464 E(ELEC)=-14119.216 | | E(HARM)=50.756 E(CDIH)=0.937 E(NOE )=0.296 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12107.565 grad(E)=2.314 E(BOND)=389.107 E(ANGL)=329.026 | | E(DIHE)=629.583 E(IMPR)=70.299 E(VDW )=577.551 E(ELEC)=-14171.058 | | E(HARM)=65.727 E(CDIH)=1.740 E(NOE )=0.460 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12116.470 grad(E)=3.322 E(BOND)=394.949 E(ANGL)=334.984 | | E(DIHE)=628.195 E(IMPR)=71.399 E(VDW )=581.637 E(ELEC)=-14209.161 | | E(HARM)=78.354 E(CDIH)=2.561 E(NOE )=0.612 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12169.752 grad(E)=2.782 E(BOND)=389.825 E(ANGL)=339.871 | | E(DIHE)=625.511 E(IMPR)=72.613 E(VDW )=595.382 E(ELEC)=-14308.807 | | E(HARM)=112.730 E(CDIH)=2.089 E(NOE )=1.034 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12169.840 grad(E)=2.892 E(BOND)=391.089 E(ANGL)=340.478 | | E(DIHE)=625.409 E(IMPR)=72.686 E(VDW )=596.085 E(ELEC)=-14313.088 | | E(HARM)=114.373 E(CDIH)=2.073 E(NOE )=1.054 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12208.817 grad(E)=2.924 E(BOND)=405.767 E(ANGL)=340.327 | | E(DIHE)=623.766 E(IMPR)=71.675 E(VDW )=607.001 E(ELEC)=-14404.095 | | E(HARM)=144.509 E(CDIH)=0.818 E(NOE )=1.415 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12208.858 grad(E)=2.832 E(BOND)=404.373 E(ANGL)=340.142 | | E(DIHE)=623.813 E(IMPR)=71.697 E(VDW )=606.614 E(ELEC)=-14401.208 | | E(HARM)=143.486 E(CDIH)=0.821 E(NOE )=1.403 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12242.497 grad(E)=2.709 E(BOND)=428.509 E(ANGL)=329.493 | | E(DIHE)=622.451 E(IMPR)=69.598 E(VDW )=616.996 E(ELEC)=-14484.377 | | E(HARM)=172.607 E(CDIH)=0.532 E(NOE )=1.693 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12242.824 grad(E)=2.449 E(BOND)=423.785 E(ANGL)=329.947 | | E(DIHE)=622.561 E(IMPR)=69.753 E(VDW )=615.984 E(ELEC)=-14476.893 | | E(HARM)=169.838 E(CDIH)=0.535 E(NOE )=1.665 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12272.041 grad(E)=2.096 E(BOND)=434.564 E(ANGL)=318.450 | | E(DIHE)=622.025 E(IMPR)=67.733 E(VDW )=620.468 E(ELEC)=-14527.483 | | E(HARM)=190.001 E(CDIH)=0.451 E(NOE )=1.749 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12272.721 grad(E)=2.431 E(BOND)=439.754 E(ANGL)=317.271 | | E(DIHE)=621.952 E(IMPR)=67.432 E(VDW )=621.389 E(ELEC)=-14536.507 | | E(HARM)=193.785 E(CDIH)=0.439 E(NOE )=1.764 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12300.342 grad(E)=2.471 E(BOND)=435.402 E(ANGL)=311.846 | | E(DIHE)=621.198 E(IMPR)=65.845 E(VDW )=626.368 E(ELEC)=-14581.545 | | E(HARM)=218.567 E(CDIH)=0.273 E(NOE )=1.704 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12300.442 grad(E)=2.327 E(BOND)=434.499 E(ANGL)=311.798 | | E(DIHE)=621.232 E(IMPR)=65.913 E(VDW )=626.027 E(ELEC)=-14578.986 | | E(HARM)=217.092 E(CDIH)=0.277 E(NOE )=1.707 | ------------------------------------------------------------------------------- NBONDS: found 533223 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12322.604 grad(E)=2.323 E(BOND)=411.118 E(ANGL)=303.486 | | E(DIHE)=620.540 E(IMPR)=65.343 E(VDW )=633.641 E(ELEC)=-14597.559 | | E(HARM)=239.111 E(CDIH)=0.162 E(NOE )=1.554 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12322.962 grad(E)=2.049 E(BOND)=411.679 E(ANGL)=303.869 | | E(DIHE)=620.605 E(IMPR)=65.375 E(VDW )=632.693 E(ELEC)=-14595.465 | | E(HARM)=236.539 E(CDIH)=0.172 E(NOE )=1.571 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12343.263 grad(E)=1.669 E(BOND)=392.183 E(ANGL)=298.200 | | E(DIHE)=620.172 E(IMPR)=65.489 E(VDW )=638.853 E(ELEC)=-14611.111 | | E(HARM)=251.259 E(CDIH)=0.276 E(NOE )=1.414 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12343.821 grad(E)=1.950 E(BOND)=390.901 E(ANGL)=297.687 | | E(DIHE)=620.101 E(IMPR)=65.550 E(VDW )=640.182 E(ELEC)=-14614.194 | | E(HARM)=254.265 E(CDIH)=0.303 E(NOE )=1.384 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12359.798 grad(E)=2.183 E(BOND)=388.018 E(ANGL)=294.192 | | E(DIHE)=619.678 E(IMPR)=66.216 E(VDW )=646.975 E(ELEC)=-14646.158 | | E(HARM)=269.476 E(CDIH)=0.639 E(NOE )=1.166 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-12360.183 grad(E)=1.878 E(BOND)=386.572 E(ANGL)=294.191 | | E(DIHE)=619.728 E(IMPR)=66.104 E(VDW )=645.988 E(ELEC)=-14641.872 | | E(HARM)=267.367 E(CDIH)=0.545 E(NOE )=1.194 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12377.286 grad(E)=1.565 E(BOND)=397.417 E(ANGL)=292.225 | | E(DIHE)=619.012 E(IMPR)=66.552 E(VDW )=649.053 E(ELEC)=-14681.676 | | E(HARM)=278.050 E(CDIH)=1.101 E(NOE )=0.980 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (mass = 100) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (fbeta = 0) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5439 atoms have been selected out of 5439 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 = $kharm) (not name h* ) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62506 -0.69568 -20.56292 velocity [A/ps] : 0.01811 0.01730 0.00306 ang. mom. [amu A/ps] :-139048.35017 -29551.72724 147738.10777 kin. ener. [Kcal/mol] : 0.41395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62506 -0.69568 -20.56292 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)=-11025.359 E(kin)=1629.976 temperature=100.538 | | Etotal =-12655.335 grad(E)=1.646 E(BOND)=397.417 E(ANGL)=292.225 | | E(DIHE)=619.012 E(IMPR)=66.552 E(VDW )=649.053 E(ELEC)=-14681.676 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=0.980 | ------------------------------------------------------------------------------- NBONDS: found 533597 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-9876.863 E(kin)=1357.614 temperature=83.739 | | Etotal =-11234.477 grad(E)=13.577 E(BOND)=816.674 E(ANGL)=537.588 | | E(DIHE)=620.420 E(IMPR)=87.664 E(VDW )=672.899 E(ELEC)=-14496.476 | | E(HARM)=525.638 E(CDIH)=1.018 E(NOE )=0.097 | ------------------------------------------------------------------------------- NBONDS: found 533934 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-9643.373 E(kin)=1560.287 temperature=96.240 | | Etotal =-11203.660 grad(E)=15.306 E(BOND)=737.434 E(ANGL)=680.343 | | E(DIHE)=616.908 E(IMPR)=99.273 E(VDW )=703.592 E(ELEC)=-14579.156 | | E(HARM)=536.350 E(CDIH)=1.022 E(NOE )=0.575 | ------------------------------------------------------------------------------- NBONDS: found 534144 intra-atom interactions NBONDS: found 534094 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-9803.341 E(kin)=1496.739 temperature=92.320 | | Etotal =-11300.080 grad(E)=15.686 E(BOND)=847.295 E(ANGL)=609.946 | | E(DIHE)=618.649 E(IMPR)=90.130 E(VDW )=754.611 E(ELEC)=-14701.147 | | E(HARM)=477.033 E(CDIH)=1.809 E(NOE )=1.594 | ------------------------------------------------------------------------------- NBONDS: found 533843 intra-atom interactions NBONDS: found 533817 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-9810.641 E(kin)=1729.352 temperature=106.668 | | Etotal =-11539.993 grad(E)=12.600 E(BOND)=670.574 E(ANGL)=545.400 | | E(DIHE)=621.014 E(IMPR)=85.316 E(VDW )=680.827 E(ELEC)=-14646.447 | | E(HARM)=500.597 E(CDIH)=1.794 E(NOE )=0.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62689 -0.69366 -20.56430 velocity [A/ps] : -0.00540 -0.01477 0.00701 ang. mom. [amu A/ps] : -53757.84214 37538.42882 35922.08730 kin. ener. [Kcal/mol] : 0.19274 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 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 = $kharm) (not name h* ) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62689 -0.69366 -20.56430 velocity [A/ps] : 0.02558 -0.01367 0.02959 ang. mom. [amu A/ps] : 278898.88248 102444.99129-267293.52365 kin. ener. [Kcal/mol] : 1.11566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62689 -0.69366 -20.56430 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)=-8829.277 E(kin)=3211.313 temperature=198.076 | | Etotal =-12040.591 grad(E)=12.342 E(BOND)=670.574 E(ANGL)=545.400 | | E(DIHE)=621.014 E(IMPR)=85.316 E(VDW )=680.827 E(ELEC)=-14646.447 | | E(HARM)=0.000 E(CDIH)=1.794 E(NOE )=0.931 | ------------------------------------------------------------------------------- NBONDS: found 533914 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7055.978 E(kin)=2830.775 temperature=174.604 | | Etotal =-9886.753 grad(E)=20.838 E(BOND)=1207.544 E(ANGL)=845.362 | | E(DIHE)=625.889 E(IMPR)=101.538 E(VDW )=722.913 E(ELEC)=-14386.325 | | E(HARM)=991.411 E(CDIH)=3.357 E(NOE )=1.558 | ------------------------------------------------------------------------------- NBONDS: found 534209 intra-atom interactions NBONDS: found 534499 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-6597.597 E(kin)=3065.106 temperature=189.058 | | Etotal =-9662.703 grad(E)=22.290 E(BOND)=1209.881 E(ANGL)=1009.927 | | E(DIHE)=617.332 E(IMPR)=108.839 E(VDW )=711.887 E(ELEC)=-14258.841 | | E(HARM)=934.727 E(CDIH)=1.728 E(NOE )=1.819 | ------------------------------------------------------------------------------- %atoms "WAT1-1046-TIP3-H1 " and "WAT1-1072-TIP3-H2 " only 1.46 A apart NBONDS: found 534599 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 534549 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-6647.916 E(kin)=3053.847 temperature=188.364 | | Etotal =-9701.764 grad(E)=23.053 E(BOND)=1333.889 E(ANGL)=966.306 | | E(DIHE)=620.649 E(IMPR)=98.937 E(VDW )=819.372 E(ELEC)=-14427.228 | | E(HARM)=884.215 E(CDIH)=0.934 E(NOE )=1.161 | ------------------------------------------------------------------------------- NBONDS: found 534219 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-6704.395 E(kin)=3560.390 temperature=219.608 | | Etotal =-10264.785 grad(E)=19.365 E(BOND)=934.180 E(ANGL)=806.463 | | E(DIHE)=624.958 E(IMPR)=98.688 E(VDW )=729.040 E(ELEC)=-14274.112 | | E(HARM)=814.097 E(CDIH)=1.435 E(NOE )=0.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62763 -0.69212 -20.56111 velocity [A/ps] : -0.02092 -0.01570 -0.00721 ang. mom. [amu A/ps] : 179890.10820 83098.56326 -70978.78553 kin. ener. [Kcal/mol] : 0.47847 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 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 = $kharm) (not name h* ) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62763 -0.69212 -20.56111 velocity [A/ps] : 0.00354 -0.00762 0.02598 ang. mom. [amu A/ps] : -30435.39691 -69265.46461 289698.96616 kin. ener. [Kcal/mol] : 0.48462 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62763 -0.69212 -20.56111 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)=-6231.376 E(kin)=4847.506 temperature=298.998 | | Etotal =-11078.882 grad(E)=18.994 E(BOND)=934.180 E(ANGL)=806.463 | | E(DIHE)=624.958 E(IMPR)=98.688 E(VDW )=729.040 E(ELEC)=-14274.112 | | E(HARM)=0.000 E(CDIH)=1.435 E(NOE )=0.466 | ------------------------------------------------------------------------------- NBONDS: found 534103 intra-atom interactions NBONDS: found 534168 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-3883.632 E(kin)=4345.288 temperature=268.021 | | Etotal =-8228.920 grad(E)=26.801 E(BOND)=1750.736 E(ANGL)=1183.466 | | E(DIHE)=632.814 E(IMPR)=112.313 E(VDW )=711.207 E(ELEC)=-14040.264 | | E(HARM)=1414.689 E(CDIH)=3.933 E(NOE )=2.184 | ------------------------------------------------------------------------------- NBONDS: found 534654 intra-atom interactions NBONDS: found 534951 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3351.616 E(kin)=4635.332 temperature=285.911 | | Etotal =-7986.948 grad(E)=28.831 E(BOND)=1644.272 E(ANGL)=1400.522 | | E(DIHE)=636.746 E(IMPR)=131.265 E(VDW )=752.577 E(ELEC)=-13796.099 | | E(HARM)=1237.748 E(CDIH)=4.658 E(NOE )=1.362 | ------------------------------------------------------------------------------- NBONDS: found 534952 intra-atom interactions NBONDS: found 534747 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3352.760 E(kin)=4642.569 temperature=286.357 | | Etotal =-7995.329 grad(E)=29.265 E(BOND)=1881.899 E(ANGL)=1280.264 | | E(DIHE)=632.195 E(IMPR)=108.449 E(VDW )=820.733 E(ELEC)=-13999.442 | | E(HARM)=1271.002 E(CDIH)=5.316 E(NOE )=4.255 | ------------------------------------------------------------------------------- NBONDS: found 534480 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3436.858 E(kin)=5262.945 temperature=324.623 | | Etotal =-8699.803 grad(E)=25.520 E(BOND)=1349.614 E(ANGL)=1155.998 | | E(DIHE)=637.031 E(IMPR)=118.927 E(VDW )=794.081 E(ELEC)=-13920.465 | | E(HARM)=1162.645 E(CDIH)=1.100 E(NOE )=1.267 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62934 -0.69388 -20.56295 velocity [A/ps] : 0.01377 0.01137 0.00061 ang. mom. [amu A/ps] : 37184.29094 -91740.13198 -11104.92546 kin. ener. [Kcal/mol] : 0.20751 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 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 = $kharm) (not name h* ) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62934 -0.69388 -20.56295 velocity [A/ps] : -0.00734 0.00684 0.06198 ang. mom. [amu A/ps] :-327139.19370 -69089.60652 129243.06721 kin. ener. [Kcal/mol] : 2.56252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62934 -0.69388 -20.56295 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)=-3325.115 E(kin)=6537.333 temperature=403.228 | | Etotal =-9862.448 grad(E)=25.044 E(BOND)=1349.614 E(ANGL)=1155.998 | | E(DIHE)=637.031 E(IMPR)=118.927 E(VDW )=794.081 E(ELEC)=-13920.465 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=1.267 | ------------------------------------------------------------------------------- NBONDS: found 534521 intra-atom interactions NBONDS: found 534798 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-760.219 E(kin)=5861.534 temperature=361.544 | | Etotal =-6621.753 grad(E)=32.001 E(BOND)=2245.706 E(ANGL)=1533.858 | | E(DIHE)=636.158 E(IMPR)=123.145 E(VDW )=731.701 E(ELEC)=-13660.201 | | E(HARM)=1764.412 E(CDIH)=2.454 E(NOE )=1.014 | ------------------------------------------------------------------------------- NBONDS: found 535115 intra-atom interactions NBONDS: found 535493 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-66.227 E(kin)=6296.181 temperature=388.354 | | Etotal =-6362.408 grad(E)=33.179 E(BOND)=2092.325 E(ANGL)=1825.310 | | E(DIHE)=643.797 E(IMPR)=143.926 E(VDW )=763.365 E(ELEC)=-13413.061 | | E(HARM)=1573.500 E(CDIH)=5.670 E(NOE )=2.760 | ------------------------------------------------------------------------------- %atoms "WAT1-364 -TIP3-H2 " and "WAT1-587 -TIP3-OH2 " only 1.49 A apart NBONDS: found 535559 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 535509 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=0.434 E(kin)=6322.400 temperature=389.971 | | Etotal =-6321.966 grad(E)=34.003 E(BOND)=2337.783 E(ANGL)=1698.529 | | E(DIHE)=640.600 E(IMPR)=127.818 E(VDW )=885.689 E(ELEC)=-13664.632 | | E(HARM)=1644.308 E(CDIH)=4.773 E(NOE )=3.167 | ------------------------------------------------------------------------------- %atoms "WAT1-605 -TIP3-H1 " and "WAT1-621 -TIP3-H1 " only 1.50 A apart NBONDS: found 535148 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 534765 intra-atom interactions %atoms "WAT1-664 -TIP3-H2 " and "WAT1-667 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-931 -TIP3-OH2 " and "WAT1-1079-TIP3-H2 " only 1.49 A apart NBONDS: found 534362 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-203.755 E(kin)=7013.673 temperature=432.609 | | Etotal =-7217.427 grad(E)=30.264 E(BOND)=1713.869 E(ANGL)=1480.982 | | E(DIHE)=641.105 E(IMPR)=124.198 E(VDW )=806.187 E(ELEC)=-13437.678 | | E(HARM)=1448.248 E(CDIH)=3.991 E(NOE )=1.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62655 -0.69010 -20.56850 velocity [A/ps] : -0.04040 -0.01929 -0.03699 ang. mom. [amu A/ps] : 59868.68312 -17127.60948 -14431.00918 kin. ener. [Kcal/mol] : 2.19189 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 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 = $kharm) (not name h* ) SELRPN: 2137 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62655 -0.69010 -20.56850 velocity [A/ps] : 0.02057 -0.03243 0.03101 ang. mom. [amu A/ps] : 38467.36898-328546.26485 -26884.68693 kin. ener. [Kcal/mol] : 1.58376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62655 -0.69010 -20.56850 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)=-486.955 E(kin)=8178.720 temperature=504.470 | | Etotal =-8665.675 grad(E)=29.846 E(BOND)=1713.869 E(ANGL)=1480.982 | | E(DIHE)=641.105 E(IMPR)=124.198 E(VDW )=806.187 E(ELEC)=-13437.678 | | E(HARM)=0.000 E(CDIH)=3.991 E(NOE )=1.671 | ------------------------------------------------------------------------------- %atoms "WAT1-664 -TIP3-H2 " and "WAT1-667 -TIP3-H1 " only 1.48 A apart NBONDS: found 534590 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -25 -VAL -HG23" and " -51 -LEU -HD11" only 1.41 A apart NBONDS: found 534894 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2447.694 E(kin)=7414.297 temperature=457.320 | | Etotal =-4966.603 grad(E)=35.523 E(BOND)=2648.842 E(ANGL)=1864.040 | | E(DIHE)=650.366 E(IMPR)=150.380 E(VDW )=716.206 E(ELEC)=-13240.324 | | E(HARM)=2228.210 E(CDIH)=8.991 E(NOE )=6.686 | ------------------------------------------------------------------------------- NBONDS: found 535185 intra-atom interactions NBONDS: found 535294 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3299.679 E(kin)=7989.637 temperature=492.807 | | Etotal =-4689.958 grad(E)=36.875 E(BOND)=2682.418 E(ANGL)=2127.661 | | E(DIHE)=641.549 E(IMPR)=151.161 E(VDW )=701.926 E(ELEC)=-12916.032 | | E(HARM)=1911.292 E(CDIH)=5.888 E(NOE )=4.181 | ------------------------------------------------------------------------------- %atoms "WAT1-348 -TIP3-H2 " and "WAT1-350 -TIP3-H2 " only 1.45 A apart NBONDS: found 535188 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-531 -TIP3-H1 " and "WAT1-536 -TIP3-H2 " only 1.37 A apart NBONDS: found 534570 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3296.078 E(kin)=7867.617 temperature=485.281 | | Etotal =-4571.539 grad(E)=38.545 E(BOND)=2807.070 E(ANGL)=2088.649 | | E(DIHE)=637.938 E(IMPR)=147.285 E(VDW )=812.102 E(ELEC)=-13045.865 | | E(HARM)=1971.391 E(CDIH)=5.967 E(NOE )=3.924 | ------------------------------------------------------------------------------- %atoms "WAT1-1010-TIP3-H1 " and "WAT1-1148-TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1017-TIP3-H1 " and "WAT1-1021-TIP3-H2 " only 1.49 A apart NBONDS: found 534198 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-609 -TIP3-H1 " and "WAT1-641 -TIP3-H2 " only 1.50 A apart NBONDS: found 533949 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3226.727 E(kin)=8573.716 temperature=528.834 | | Etotal =-5346.989 grad(E)=35.863 E(BOND)=2258.566 E(ANGL)=1970.853 | | E(DIHE)=644.654 E(IMPR)=149.200 E(VDW )=867.913 E(ELEC)=-13035.875 | | E(HARM)=1783.203 E(CDIH)=11.196 E(NOE )=3.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.05623 0.00504 0.00436 ang. mom. [amu A/ps] : 228814.73583 433730.02573-364834.44179 kin. ener. [Kcal/mol] : 2.08396 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refy=y) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (refz=z) (all) SELRPN: 5439 atoms have been selected out of 5439 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.00779 0.04871 0.02680 ang. mom. [amu A/ps] : 327522.18519 70563.73831-303231.17284 kin. ener. [Kcal/mol] : 2.04866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 9261 exclusions and 4748 interactions(1-4) %atoms "WAT1-194 -TIP3-H2 " and "WAT1-226 -TIP3-H2 " only 1.40 A apart NBONDS: found 533869 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1524.882 E(kin)=8010.420 temperature=494.089 | | Etotal =-6485.538 grad(E)=35.360 E(BOND)=2258.566 E(ANGL)=1970.853 | | E(DIHE)=1289.307 E(IMPR)=149.200 E(VDW )=867.913 E(ELEC)=-13035.875 | | E(HARM)=0.000 E(CDIH)=11.196 E(NOE )=3.301 | ------------------------------------------------------------------------------- %atoms "WAT1-445 -TIP3-H1 " and "WAT1-474 -TIP3-OH2 " only 1.47 A apart NBONDS: found 533773 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-957 -TIP3-H2 " and "WAT1-960 -TIP3-H2 " only 1.45 A apart NBONDS: found 533624 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-624 -TIP3-H2 " and "WAT1-644 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-957 -TIP3-H2 " and "WAT1-960 -TIP3-H2 " only 1.30 A apart NBONDS: found 533972 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=2117.206 E(kin)=8108.961 temperature=500.167 | | Etotal =-5991.755 grad(E)=35.913 E(BOND)=2473.340 E(ANGL)=2132.947 | | E(DIHE)=1229.972 E(IMPR)=166.379 E(VDW )=703.067 E(ELEC)=-12718.442 | | E(HARM)=0.000 E(CDIH)=8.090 E(NOE )=12.893 | ------------------------------------------------------------------------------- %atoms " -26 -ASP -OD1 " and "WAT1-1006-TIP3-H2 " only 1.50 A apart %atoms "WAT1-624 -TIP3-H2 " and "WAT1-644 -TIP3-H2 " only 1.45 A apart NBONDS: found 534307 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-122 -TIP3-H1 " and "WAT1-129 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-983 -TIP3-H2 " and "WAT1-999 -TIP3-H2 " only 1.44 A apart NBONDS: found 534707 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -109 -LEU -HD12" and " -111 -HIS -HN " only 1.46 A apart %atoms "WAT1-122 -TIP3-H1 " and "WAT1-129 -TIP3-H2 " only 1.46 A apart NBONDS: found 535033 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=2007.077 E(kin)=8022.126 temperature=494.811 | | Etotal =-6015.049 grad(E)=35.095 E(BOND)=2495.996 E(ANGL)=2072.025 | | E(DIHE)=1216.560 E(IMPR)=175.441 E(VDW )=557.317 E(ELEC)=-12553.687 | | E(HARM)=0.000 E(CDIH)=6.942 E(NOE )=14.358 | ------------------------------------------------------------------------------- %atoms " -28 -ILE -HG12" and " -33 -THR -HG23" only 1.49 A apart %atoms " -109 -LEU -HD12" and " -111 -HIS -HN " only 1.34 A apart NBONDS: found 535679 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -53 -ASP -OD1 " and "WAT1-78 -TIP3-H2 " only 1.48 A apart %atoms " -87 -ASN -HB2 " and "WAT1-277 -TIP3-H1 " only 1.26 A apart %atoms " -109 -LEU -HD12" and " -111 -HIS -HN " only 1.47 A apart %atoms "WAT1-968 -TIP3-H2 " and "WAT1-1106-TIP3-H1 " only 1.49 A apart NBONDS: found 536206 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -87 -ASN -HB2 " and "WAT1-277 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-842 -TIP3-H1 " and "WAT1-868 -TIP3-OH2 " only 1.48 A apart NBONDS: found 536856 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=2130.197 E(kin)=8265.582 temperature=509.828 | | Etotal =-6135.385 grad(E)=36.422 E(BOND)=2326.618 E(ANGL)=2199.980 | | E(DIHE)=1233.139 E(IMPR)=189.326 E(VDW )=327.158 E(ELEC)=-12444.046 | | E(HARM)=0.000 E(CDIH)=12.423 E(NOE )=20.015 | ------------------------------------------------------------------------------- %atoms " -63 -GLU -OE1 " and "WAT1-672 -TIP3-H2 " only 1.46 A apart %atoms " -82 -ASP -OD2 " and "WAT1-316 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-320 -TIP3-OH2 " and "WAT1-344 -TIP3-H2 " only 1.45 A apart NBONDS: found 537944 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-106 -TIP3-H1 " and "WAT1-111 -TIP3-OH2 " only 1.48 A apart NBONDS: found 538900 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-658 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-442 -TIP3-H2 " and "WAT1-507 -TIP3-H2 " only 1.40 A apart NBONDS: found 539709 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -98 -LYS -HG2 " and " -98 -LYS -HZ2 " only 1.32 A apart NBONDS: found 540816 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1984.496 E(kin)=8127.402 temperature=501.305 | | Etotal =-6142.906 grad(E)=35.419 E(BOND)=2417.845 E(ANGL)=2129.926 | | E(DIHE)=1244.687 E(IMPR)=207.244 E(VDW )=301.803 E(ELEC)=-12477.430 | | E(HARM)=0.000 E(CDIH)=13.098 E(NOE )=19.921 | ------------------------------------------------------------------------------- NBONDS: found 541776 intra-atom interactions %atoms " -108 -ASN -O " and "WAT1-615 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-801 -TIP3-OH2 " and "WAT1-822 -TIP3-H2 " only 1.44 A apart NBONDS: found 543215 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -93 -ALA -HB3 " and "WAT1-787 -TIP3-H2 " only 1.50 A apart NBONDS: found 544894 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1826.246 E(kin)=7953.517 temperature=490.579 | | Etotal =-6127.271 grad(E)=36.605 E(BOND)=2545.242 E(ANGL)=2178.347 | | E(DIHE)=1246.370 E(IMPR)=216.363 E(VDW )=463.161 E(ELEC)=-12812.496 | | E(HARM)=0.000 E(CDIH)=12.575 E(NOE )=23.167 | ------------------------------------------------------------------------------- %atoms " -36 -LEU -HA " and "WAT1-428 -TIP3-H1 " only 1.47 A apart %atoms " -93 -ALA -HB3 " and "WAT1-787 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-176 -TIP3-OH2 " and "WAT1-177 -TIP3-H1 " only 1.49 A apart NBONDS: found 546626 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-543 -TIP3-H2 " and "WAT1-583 -TIP3-OH2 " only 1.48 A apart NBONDS: found 547935 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -39 -TYR -O " and "WAT1-410 -TIP3-H1 " only 1.49 A apart %atoms " -53 -ASP -OD1 " and "WAT1-64 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-649 -TIP3-H2 " and "WAT1-1121-TIP3-H2 " only 1.47 A apart NBONDS: found 549574 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1704.784 E(kin)=8255.557 temperature=509.209 | | Etotal =-6550.772 grad(E)=34.687 E(BOND)=2322.601 E(ANGL)=2075.117 | | E(DIHE)=1245.398 E(IMPR)=202.623 E(VDW )=525.820 E(ELEC)=-12949.146 | | E(HARM)=0.000 E(CDIH)=8.822 E(NOE )=17.993 | ------------------------------------------------------------------------------- %atoms " -115 -HIS -HB2 " and "WAT1-361 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1088-TIP3-OH2 " and "WAT1-1098-TIP3-H2 " only 1.46 A apart %atoms "WAT1-1101-TIP3-OH2 " and "WAT1-1107-TIP3-H2 " only 1.48 A apart NBONDS: found 551385 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -57 -ALA -HB1 " and "WAT1-78 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-315 -TIP3-OH2 " and "WAT1-335 -TIP3-H2 " only 1.47 A apart NBONDS: found 552842 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -57 -ALA -HB1 " and "WAT1-78 -TIP3-H2 " only 1.20 A apart %atoms "WAT1-98 -TIP3-H1 " and "WAT1-107 -TIP3-H2 " only 1.37 A apart %atoms "WAT1-610 -TIP3-H2 " and "WAT1-635 -TIP3-H2 " only 1.48 A apart NBONDS: found 554592 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1476.021 E(kin)=8152.419 temperature=502.848 | | Etotal =-6676.398 grad(E)=35.313 E(BOND)=2473.110 E(ANGL)=2084.591 | | E(DIHE)=1220.403 E(IMPR)=199.801 E(VDW )=460.443 E(ELEC)=-13151.038 | | E(HARM)=0.000 E(CDIH)=5.606 E(NOE )=30.686 | ------------------------------------------------------------------------------- %atoms " -31 -LYS -O " and "WAT1-1046-TIP3-H2 " only 1.47 A apart %atoms " -57 -ALA -HB1 " and "WAT1-78 -TIP3-H2 " only 1.43 A apart %atoms " -109 -LEU -HD23" and "WAT1-617 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-610 -TIP3-H2 " and "WAT1-635 -TIP3-H2 " only 1.34 A apart NBONDS: found 556100 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -66 -ARG -HE " and " -66 -ARG -HH21" only 1.41 A apart %atoms " -109 -LEU -HD23" and "WAT1-617 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-29 -TIP3-OH2 " and "WAT1-403 -TIP3-H2 " only 1.49 A apart NBONDS: found 557558 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -48 -TRP -HZ3 " and "WAT1-200 -TIP3-H1 " only 1.45 A apart %atoms " -79 -PHE -HE2 " and "WAT1-816 -TIP3-H2 " only 1.47 A apart %atoms " -96 -GLN -OE1 " and "WAT1-788 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-605 -TIP3-H2 " and "WAT1-621 -TIP3-H2 " only 1.48 A apart NBONDS: found 559169 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1384.263 E(kin)=8110.786 temperature=500.280 | | Etotal =-6726.524 grad(E)=35.151 E(BOND)=2388.863 E(ANGL)=2126.672 | | E(DIHE)=1204.681 E(IMPR)=220.834 E(VDW )=509.201 E(ELEC)=-13201.684 | | E(HARM)=0.000 E(CDIH)=4.747 E(NOE )=20.163 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HZ3 " and "WAT1-200 -TIP3-H1 " only 1.13 A apart %atoms " -107 -SER -HB2 " and "WAT1-638 -TIP3-H1 " only 1.45 A apart NBONDS: found 560999 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -48 -TRP -HZ3 " and "WAT1-200 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-615 -TIP3-H2 " and "WAT1-618 -TIP3-H2 " only 1.40 A apart NBONDS: found 562784 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -48 -TRP -HZ3 " and "WAT1-200 -TIP3-H1 " only 1.36 A apart %atoms " -49 -GLN -OE1 " and "WAT1-195 -TIP3-H2 " only 1.50 A apart %atoms " -57 -ALA -O " and "WAT1-465 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-657 -TIP3-H2 " and "WAT1-658 -TIP3-H2 " only 1.45 A apart NBONDS: found 564463 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -48 -TRP -HZ3 " and "WAT1-200 -TIP3-H1 " only 1.35 A apart NBONDS: found 566265 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1234.106 E(kin)=8227.763 temperature=507.495 | | Etotal =-6993.657 grad(E)=34.798 E(BOND)=2258.538 E(ANGL)=2132.663 | | E(DIHE)=1212.989 E(IMPR)=209.210 E(VDW )=555.732 E(ELEC)=-13389.707 | | E(HARM)=0.000 E(CDIH)=6.596 E(NOE )=20.321 | ------------------------------------------------------------------------------- %atoms " -97 -GLY -O " and "WAT1-820 -TIP3-H2 " only 1.47 A apart NBONDS: found 567681 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -45 -ALA -HB2 " and "WAT1-54 -TIP3-H2 " only 1.40 A apart %atoms " -89 -GLN -O " and "WAT1-751 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-94 -TIP3-H1 " and "WAT1-127 -TIP3-H2 " only 1.46 A apart NBONDS: found 569410 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -50 -GLN -HG2 " and "WAT1-80 -TIP3-H2 " only 1.35 A apart %atoms " -86 -GLN -OE1 " and "WAT1-326 -TIP3-H1 " only 1.47 A apart NBONDS: found 571056 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1109.339 E(kin)=8130.539 temperature=501.498 | | Etotal =-7021.199 grad(E)=34.812 E(BOND)=2269.104 E(ANGL)=2143.410 | | E(DIHE)=1198.185 E(IMPR)=216.757 E(VDW )=537.267 E(ELEC)=-13406.353 | | E(HARM)=0.000 E(CDIH)=2.724 E(NOE )=17.707 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.47 A apart NBONDS: found 572938 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-881 -TIP3-H1 " and "WAT1-929 -TIP3-H2 " only 1.47 A apart NBONDS: found 574443 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-572 -TIP3-H1 " and "WAT1-579 -TIP3-H1 " only 1.44 A apart NBONDS: found 575969 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=1016.356 E(kin)=8031.305 temperature=495.377 | | Etotal =-7014.949 grad(E)=34.556 E(BOND)=2357.608 E(ANGL)=2017.349 | | E(DIHE)=1211.075 E(IMPR)=209.049 E(VDW )=483.810 E(ELEC)=-13323.970 | | E(HARM)=0.000 E(CDIH)=8.084 E(NOE )=22.046 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.35 A apart %atoms " -58 -LYS -HZ3 " and "WAT1-453 -TIP3-H2 " only 1.39 A apart %atoms "WAT1-952 -TIP3-H2 " and "WAT1-964 -TIP3-OH2 " only 1.50 A apart NBONDS: found 577549 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.30 A apart NBONDS: found 578905 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.26 A apart %atoms " -44 -ARG -HH12" and " -44 -ARG -HH22" only 1.48 A apart %atoms "WAT1-851 -TIP3-H1 " and "WAT1-860 -TIP3-H2 " only 1.47 A apart NBONDS: found 580149 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=1133.325 E(kin)=8093.678 temperature=499.225 | | Etotal =-6960.353 grad(E)=35.097 E(BOND)=2336.295 E(ANGL)=2116.534 | | E(DIHE)=1218.604 E(IMPR)=191.188 E(VDW )=415.201 E(ELEC)=-13261.835 | | E(HARM)=0.000 E(CDIH)=7.558 E(NOE )=16.102 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-565 -TIP3-H1 " and "WAT1-568 -TIP3-OH2 " only 1.48 A apart NBONDS: found 582199 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -33 -THR -HG21" and "WAT1-992 -TIP3-H2 " only 1.45 A apart %atoms " -42 -TRP -HH2 " and "WAT1-213 -TIP3-H1 " only 1.50 A apart %atoms " -72 -GLN -HB1 " and "WAT1-818 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-733 -TIP3-H2 " and "WAT1-764 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-808 -TIP3-H2 " and "WAT1-813 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-955 -TIP3-H1 " and "WAT1-960 -TIP3-OH2 " only 1.46 A apart NBONDS: found 583801 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -4 -SER -HB2 " and "WAT1-945 -TIP3-H1 " only 1.50 A apart %atoms " -72 -GLN -HB1 " and "WAT1-818 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-352 -TIP3-H1 " and "WAT1-362 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-733 -TIP3-H2 " and "WAT1-764 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1045-TIP3-H2 " and "WAT1-1066-TIP3-H2 " only 1.44 A apart NBONDS: found 585804 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=1102.482 E(kin)=8186.955 temperature=504.978 | | Etotal =-7084.472 grad(E)=34.263 E(BOND)=2350.634 E(ANGL)=2088.477 | | E(DIHE)=1207.586 E(IMPR)=194.459 E(VDW )=405.431 E(ELEC)=-13354.087 | | E(HARM)=0.000 E(CDIH)=6.329 E(NOE )=16.698 | ------------------------------------------------------------------------------- %atoms " -54 -GLU -OE2 " and "WAT1-424 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-265 -TIP3-H1 " and "WAT1-267 -TIP3-H2 " only 1.38 A apart NBONDS: found 587698 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -72 -GLN -HB1 " and "WAT1-818 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-1 -TIP3-H1 " and "WAT1-37 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-621 -TIP3-H1 " and "WAT1-637 -TIP3-H2 " only 1.49 A apart NBONDS: found 588823 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -41 -PHE -HE1 " and "WAT1-173 -TIP3-H1 " only 1.47 A apart %atoms " -72 -GLN -HB1 " and "WAT1-818 -TIP3-H1 " only 1.38 A apart %atoms " -104 -PHE -O " and "WAT1-981 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-621 -TIP3-H1 " and "WAT1-637 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-648 -TIP3-H1 " and "WAT1-864 -TIP3-OH2 " only 1.47 A apart NBONDS: found 590598 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -41 -PHE -HE1 " and "WAT1-173 -TIP3-H1 " only 1.48 A apart %atoms " -89 -GLN -O " and "WAT1-751 -TIP3-H1 " only 1.45 A apart NBONDS: found 592505 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=916.275 E(kin)=8100.937 temperature=499.672 | | Etotal =-7184.662 grad(E)=34.401 E(BOND)=2290.574 E(ANGL)=2075.373 | | E(DIHE)=1211.000 E(IMPR)=209.253 E(VDW )=413.066 E(ELEC)=-13412.002 | | E(HARM)=0.000 E(CDIH)=9.417 E(NOE )=18.655 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG22" and "WAT1-910 -TIP3-H2 " only 1.50 A apart %atoms " -54 -GLU -OE1 " and "WAT1-453 -TIP3-H2 " only 1.41 A apart %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-246 -TIP3-H2 " and "WAT1-280 -TIP3-H1 " only 1.44 A apart NBONDS: found 594182 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -6 -VAL -HG22" and "WAT1-910 -TIP3-H2 " only 1.37 A apart %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.22 A apart %atoms "WAT1-246 -TIP3-H2 " and "WAT1-280 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-539 -TIP3-H1 " and "WAT1-564 -TIP3-H2 " only 1.48 A apart NBONDS: found 595789 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -6 -VAL -HG22" and "WAT1-910 -TIP3-H2 " only 1.38 A apart %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.22 A apart %atoms " -94 -GLU -HG2 " and "WAT1-778 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-293 -TIP3-H1 " and "WAT1-750 -TIP3-H2 " only 1.50 A apart NBONDS: found 597291 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=846.261 E(kin)=8104.408 temperature=499.886 | | Etotal =-7258.147 grad(E)=34.406 E(BOND)=2243.153 E(ANGL)=2133.289 | | E(DIHE)=1207.969 E(IMPR)=208.198 E(VDW )=435.377 E(ELEC)=-13513.367 | | E(HARM)=0.000 E(CDIH)=5.468 E(NOE )=21.765 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.24 A apart %atoms " -94 -GLU -HG2 " and "WAT1-778 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1070-TIP3-H1 " and "WAT1-1122-TIP3-H2 " only 1.49 A apart NBONDS: found 598814 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.28 A apart NBONDS: found 600677 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.32 A apart %atoms " -63 -GLU -OE2 " and "WAT1-685 -TIP3-H2 " only 1.50 A apart %atoms " -101 -GLU -OE2 " and "WAT1-656 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-98 -TIP3-H1 " and "WAT1-101 -TIP3-OH2 " only 1.49 A apart NBONDS: found 602431 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=818.913 E(kin)=8078.336 temperature=498.278 | | Etotal =-7259.422 grad(E)=34.392 E(BOND)=2247.876 E(ANGL)=2101.282 | | E(DIHE)=1181.772 E(IMPR)=215.745 E(VDW )=445.173 E(ELEC)=-13469.517 | | E(HARM)=0.000 E(CDIH)=6.884 E(NOE )=11.361 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.45 A apart %atoms " -61 -ILE -HG22" and "WAT1-720 -TIP3-H2 " only 1.40 A apart %atoms " -82 -ASP -OD1 " and "WAT1-810 -TIP3-H2 " only 1.46 A apart %atoms " -103 -VAL -HG11" and "WAT1-1010-TIP3-H1 " only 1.46 A apart %atoms "WAT1-1103-TIP3-H1 " and "WAT1-1119-TIP3-H2 " only 1.49 A apart NBONDS: found 604032 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -55 -LEU -HD21" and " -61 -ILE -HG12" only 1.50 A apart %atoms " -56 -GLU -HB2 " and "WAT1-477 -TIP3-H2 " only 1.42 A apart %atoms " -61 -ILE -HG22" and "WAT1-720 -TIP3-H2 " only 1.31 A apart %atoms " -86 -GLN -OE1 " and "WAT1-326 -TIP3-H1 " only 1.47 A apart %atoms " -96 -GLN -O " and "WAT1-784 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-814 -TIP3-H1 " and "WAT1-828 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1025-TIP3-H1 " and "WAT1-1044-TIP3-OH2 " only 1.50 A apart NBONDS: found 605834 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -86 -GLN -OE1 " and "WAT1-326 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-669 -TIP3-H2 " and "WAT1-686 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-1103-TIP3-OH2 " and "WAT1-1182-TIP3-H2 " only 1.46 A apart NBONDS: found 607397 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=714.818 E(kin)=8146.467 temperature=502.481 | | Etotal =-7431.649 grad(E)=34.098 E(BOND)=2210.879 E(ANGL)=2060.899 | | E(DIHE)=1199.463 E(IMPR)=176.028 E(VDW )=466.118 E(ELEC)=-13577.898 | | E(HARM)=0.000 E(CDIH)=11.462 E(NOE )=21.399 | ------------------------------------------------------------------------------- %atoms " -87 -ASN -O " and "WAT1-245 -TIP3-H2 " only 1.50 A apart %atoms " -89 -GLN -OE1 " and "WAT1-295 -TIP3-H2 " only 1.48 A apart %atoms " -101 -GLU -OE2 " and "WAT1-653 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-87 -TIP3-H2 " and "WAT1-511 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-821 -TIP3-OH2 " and "WAT1-826 -TIP3-H2 " only 1.43 A apart NBONDS: found 609226 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -11 -ILE -HG23" and "WAT1-1086-TIP3-H2 " only 1.40 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-190 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-1101-TIP3-H1 " and "WAT1-1137-TIP3-OH2 " only 1.49 A apart NBONDS: found 610771 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -11 -ILE -HG23" and "WAT1-1086-TIP3-H2 " only 1.35 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-190 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-741 -TIP3-H2 " and "WAT1-783 -TIP3-H2 " only 1.42 A apart NBONDS: found 612529 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=657.016 E(kin)=8159.322 temperature=503.274 | | Etotal =-7502.306 grad(E)=34.031 E(BOND)=2247.756 E(ANGL)=2052.062 | | E(DIHE)=1193.949 E(IMPR)=194.819 E(VDW )=344.768 E(ELEC)=-13560.141 | | E(HARM)=0.000 E(CDIH)=5.895 E(NOE )=18.585 | ------------------------------------------------------------------------------- %atoms " -11 -ILE -HG23" and "WAT1-1086-TIP3-H2 " only 1.26 A apart %atoms "WAT1-31 -TIP3-OH2 " and "WAT1-386 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-741 -TIP3-H2 " and "WAT1-783 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-898 -TIP3-H1 " and "WAT1-1165-TIP3-H2 " only 1.38 A apart %atoms "WAT1-989 -TIP3-H2 " and "WAT1-1148-TIP3-OH2 " only 1.44 A apart NBONDS: found 614159 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -11 -ILE -HG23" and "WAT1-1086-TIP3-H2 " only 1.33 A apart %atoms " -40 -PHE -HE1 " and "WAT1-471 -TIP3-H1 " only 1.40 A apart %atoms " -53 -ASP -OD2 " and "WAT1-78 -TIP3-H1 " only 1.46 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.49 A apart %atoms " -81 -GLN -OE1 " and "WAT1-183 -TIP3-H2 " only 1.45 A apart %atoms " -98 -LYS -O " and "WAT1-822 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-274 -TIP3-OH2 " and "WAT1-775 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-898 -TIP3-H1 " and "WAT1-1165-TIP3-H2 " only 1.46 A apart NBONDS: found 615659 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -11 -ILE -HG23" and "WAT1-1086-TIP3-H2 " only 1.49 A apart %atoms " -40 -PHE -HE1 " and "WAT1-471 -TIP3-H1 " only 1.47 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.36 A apart %atoms " -75 -GLU -HG2 " and "WAT1-661 -TIP3-H2 " only 1.34 A apart %atoms "WAT1-85 -TIP3-H1 " and "WAT1-477 -TIP3-H2 " only 1.50 A apart NBONDS: found 617105 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=672.374 E(kin)=8007.883 temperature=493.933 | | Etotal =-7335.509 grad(E)=34.466 E(BOND)=2276.428 E(ANGL)=2115.104 | | E(DIHE)=1172.152 E(IMPR)=194.427 E(VDW )=425.067 E(ELEC)=-13550.028 | | E(HARM)=0.000 E(CDIH)=11.203 E(NOE )=20.138 | ------------------------------------------------------------------------------- %atoms " -8 -THR -HG1 " and "WAT1-915 -TIP3-H2 " only 1.46 A apart %atoms " -34 -SER -OG " and "WAT1-884 -TIP3-H2 " only 1.46 A apart %atoms " -34 -SER -HG " and " -35 -PRO -HD2 " only 1.46 A apart %atoms " -44 -ARG -HH12" and " -44 -ARG -HH22" only 1.41 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.30 A apart %atoms " -75 -GLU -HG2 " and "WAT1-661 -TIP3-H2 " only 1.50 A apart %atoms " -88 -LYS -O " and "WAT1-766 -TIP3-H1 " only 1.50 A apart %atoms " -116 -HIS -OT2 " and "WAT1-137 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-263 -TIP3-H1 " and "WAT1-745 -TIP3-H2 " only 1.28 A apart %atoms "WAT1-654 -TIP3-OH2 " and "WAT1-1037-TIP3-H1 " only 1.50 A apart %atoms "WAT1-1090-TIP3-H1 " and "WAT1-1131-TIP3-OH2 " only 1.43 A apart NBONDS: found 618427 intra-atom interactions NBONDS: found 11 nonbonded violations %atoms " -10 -PHE -HZ " and "WAT1-717 -TIP3-H2 " only 1.50 A apart %atoms " -44 -ARG -HH12" and " -44 -ARG -HH22" only 1.49 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-263 -TIP3-H1 " and "WAT1-745 -TIP3-H2 " only 1.47 A apart NBONDS: found 619849 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -10 -PHE -HZ " and "WAT1-717 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-696 -TIP3-H2 " and "WAT1-697 -TIP3-H2 " only 1.45 A apart NBONDS: found 621304 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=628.113 E(kin)=8131.904 temperature=501.582 | | Etotal =-7503.791 grad(E)=34.103 E(BOND)=2303.007 E(ANGL)=2133.714 | | E(DIHE)=1189.131 E(IMPR)=214.410 E(VDW )=432.520 E(ELEC)=-13801.798 | | E(HARM)=0.000 E(CDIH)=5.762 E(NOE )=19.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.07579 0.00457 0.03045 ang. mom. [amu A/ps] :-255031.96969 207177.28556 257780.93254 kin. ener. [Kcal/mol] : 4.35007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 9261 exclusions and 4748 interactions(1-4) %atoms " -10 -PHE -HZ " and "WAT1-717 -TIP3-H2 " only 1.44 A apart %atoms " -104 -PHE -O " and "WAT1-981 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-696 -TIP3-H2 " and "WAT1-697 -TIP3-H2 " only 1.47 A apart NBONDS: found 621870 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1729.601 E(kin)=8233.507 temperature=507.849 | | Etotal =-6503.906 grad(E)=34.623 E(BOND)=2303.007 E(ANGL)=2431.829 | | E(DIHE)=1783.696 E(IMPR)=321.615 E(VDW )=432.520 E(ELEC)=-13801.798 | | E(HARM)=0.000 E(CDIH)=5.762 E(NOE )=19.462 | ------------------------------------------------------------------------------- NBONDS: found 621647 intra-atom interactions %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.45 A apart %atoms " -105 -SER -OG " and "WAT1-981 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-715 -TIP3-H2 " and "WAT1-1110-TIP3-H1 " only 1.49 A apart NBONDS: found 621246 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -63 -GLU -HG1 " and " -66 -ARG -HE " only 1.32 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.47 A apart NBONDS: found 620900 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1491.713 E(kin)=8232.636 temperature=507.796 | | Etotal =-6740.923 grad(E)=35.827 E(BOND)=2322.808 E(ANGL)=2220.967 | | E(DIHE)=1712.970 E(IMPR)=254.395 E(VDW )=331.087 E(ELEC)=-13605.524 | | E(HARM)=0.000 E(CDIH)=4.900 E(NOE )=17.476 | ------------------------------------------------------------------------------- %atoms " -39 -TYR -O " and "WAT1-410 -TIP3-H1 " only 1.48 A apart %atoms " -63 -GLU -HG1 " and " -66 -ARG -HE " only 1.43 A apart %atoms " -68 -ASN -HA " and "WAT1-660 -TIP3-H1 " only 1.46 A apart %atoms " -89 -GLN -OE1 " and "WAT1-295 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-487 -TIP3-OH2 " and "WAT1-499 -TIP3-H1 " only 1.49 A apart NBONDS: found 620462 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -66 -ARG -HD1 " and "WAT1-720 -TIP3-H2 " only 1.44 A apart %atoms " -97 -GLY -O " and "WAT1-844 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1000-TIP3-OH2 " and "WAT1-1068-TIP3-H2 " only 1.47 A apart %atoms "WAT1-1039-TIP3-H2 " and "WAT1-1041-TIP3-OH2 " only 1.48 A apart NBONDS: found 620181 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -66 -ARG -HD1 " and "WAT1-720 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-252 -TIP3-H1 " and "WAT1-282 -TIP3-OH2 " only 1.50 A apart NBONDS: found 619707 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1351.512 E(kin)=8241.133 temperature=508.320 | | Etotal =-6889.621 grad(E)=33.484 E(BOND)=2401.179 E(ANGL)=1970.606 | | E(DIHE)=1723.069 E(IMPR)=224.541 E(VDW )=414.978 E(ELEC)=-13650.420 | | E(HARM)=0.000 E(CDIH)=9.531 E(NOE )=16.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.01891 -0.01405 -0.04062 ang. mom. [amu A/ps] :-439893.87471 -71585.54063 106427.12394 kin. ener. [Kcal/mol] : 1.43347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=1232.295 E(kin)=7730.213 temperature=476.806 | | Etotal =-6497.918 grad(E)=34.027 E(BOND)=2401.179 E(ANGL)=2250.038 | | E(DIHE)=1723.069 E(IMPR)=336.812 E(VDW )=414.978 E(ELEC)=-13650.420 | | E(HARM)=0.000 E(CDIH)=9.531 E(NOE )=16.895 | ------------------------------------------------------------------------------- %atoms " -66 -ARG -HD1 " and "WAT1-720 -TIP3-H2 " only 1.50 A apart NBONDS: found 619520 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -68 -ASN -OD1 " and "WAT1-707 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1139-TIP3-H2 " and "WAT1-1192-TIP3-H1 " only 1.45 A apart NBONDS: found 619367 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=810.488 E(kin)=7661.295 temperature=472.555 | | Etotal =-6850.807 grad(E)=35.701 E(BOND)=2349.080 E(ANGL)=2138.364 | | E(DIHE)=1710.971 E(IMPR)=294.217 E(VDW )=319.516 E(ELEC)=-13686.117 | | E(HARM)=0.000 E(CDIH)=6.406 E(NOE )=16.757 | ------------------------------------------------------------------------------- %atoms " -63 -GLU -HG1 " and " -66 -ARG -HE " only 1.40 A apart %atoms "WAT1-761 -TIP3-OH2 " and "WAT1-763 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1123-TIP3-H2 " and "WAT1-1130-TIP3-OH2 " only 1.48 A apart NBONDS: found 619217 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -3 -ALA -HB3 " and "WAT1-1038-TIP3-H1 " only 1.43 A apart %atoms " -10 -PHE -HD2 " and "WAT1-658 -TIP3-H2 " only 1.49 A apart %atoms " -61 -ILE -O " and "WAT1-489 -TIP3-H2 " only 1.46 A apart %atoms " -63 -GLU -HG1 " and " -66 -ARG -HE " only 1.50 A apart %atoms "WAT1-255 -TIP3-H1 " and "WAT1-279 -TIP3-H1 " only 1.48 A apart NBONDS: found 619208 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-658 -TIP3-H2 " only 1.49 A apart %atoms " -33 -THR -OG1 " and "WAT1-992 -TIP3-H2 " only 1.49 A apart %atoms " -65 -ASP -OD2 " and "WAT1-657 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-255 -TIP3-H1 " and "WAT1-279 -TIP3-H1 " only 1.30 A apart NBONDS: found 619308 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=741.340 E(kin)=7699.761 temperature=474.927 | | Etotal =-6958.421 grad(E)=33.802 E(BOND)=2536.155 E(ANGL)=1965.482 | | E(DIHE)=1715.955 E(IMPR)=287.445 E(VDW )=329.034 E(ELEC)=-13816.991 | | E(HARM)=0.000 E(CDIH)=7.748 E(NOE )=16.750 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.01360 -0.00449 -0.06815 ang. mom. [amu A/ps] :-258665.03756 14746.68016 256801.34601 kin. ener. [Kcal/mol] : 3.15220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=783.566 E(kin)=7307.143 temperature=450.711 | | Etotal =-6523.577 grad(E)=34.516 E(BOND)=2536.155 E(ANGL)=2256.604 | | E(DIHE)=1715.955 E(IMPR)=431.167 E(VDW )=329.034 E(ELEC)=-13816.991 | | E(HARM)=0.000 E(CDIH)=7.748 E(NOE )=16.750 | ------------------------------------------------------------------------------- %atoms " -3 -ALA -HB3 " and "WAT1-1038-TIP3-H1 " only 1.48 A apart %atoms " -10 -PHE -HD2 " and "WAT1-658 -TIP3-H2 " only 1.46 A apart NBONDS: found 619354 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-658 -TIP3-H2 " only 1.45 A apart NBONDS: found 619835 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-312 -TIP3-H2 " and "WAT1-331 -TIP3-H2 " only 1.43 A apart NBONDS: found 619995 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=233.753 E(kin)=7281.266 temperature=449.114 | | Etotal =-7047.513 grad(E)=34.819 E(BOND)=2345.160 E(ANGL)=1991.375 | | E(DIHE)=1703.301 E(IMPR)=342.790 E(VDW )=243.673 E(ELEC)=-13689.497 | | E(HARM)=0.000 E(CDIH)=2.504 E(NOE )=13.182 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG13" and "WAT1-1138-TIP3-H2 " only 1.47 A apart %atoms " -87 -ASN -O " and "WAT1-245 -TIP3-H2 " only 1.47 A apart NBONDS: found 620371 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -56 -GLU -HA " and "WAT1-720 -TIP3-H2 " only 1.32 A apart %atoms " -78 -ASN -OD1 " and "WAT1-183 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-496 -TIP3-H2 " and "WAT1-499 -TIP3-OH2 " only 1.47 A apart NBONDS: found 620642 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -56 -GLU -HA " and "WAT1-720 -TIP3-H2 " only 1.24 A apart %atoms " -63 -GLU -HG1 " and " -66 -ARG -HE " only 1.49 A apart %atoms "WAT1-10 -TIP3-H1 " and "WAT1-119 -TIP3-H1 " only 1.47 A apart NBONDS: found 621029 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-40.521 E(kin)=7302.913 temperature=450.450 | | Etotal =-7343.434 grad(E)=33.550 E(BOND)=2492.058 E(ANGL)=1740.859 | | E(DIHE)=1698.891 E(IMPR)=328.255 E(VDW )=289.123 E(ELEC)=-13910.602 | | E(HARM)=0.000 E(CDIH)=3.482 E(NOE )=14.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.03088 0.03441 0.00255 ang. mom. [amu A/ps] : -3509.07726 218000.78396 616226.53610 kin. ener. [Kcal/mol] : 1.39359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-89.254 E(kin)=6828.506 temperature=421.188 | | Etotal =-6917.760 grad(E)=34.334 E(BOND)=2492.058 E(ANGL)=2002.405 | | E(DIHE)=1698.891 E(IMPR)=492.383 E(VDW )=289.123 E(ELEC)=-13910.602 | | E(HARM)=0.000 E(CDIH)=3.482 E(NOE )=14.500 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HA " and "WAT1-720 -TIP3-H2 " only 1.26 A apart %atoms "WAT1-430 -TIP3-H1 " and "WAT1-445 -TIP3-OH2 " only 1.48 A apart NBONDS: found 621437 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -56 -GLU -HA " and "WAT1-720 -TIP3-H2 " only 1.37 A apart NBONDS: found 621676 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-573.832 E(kin)=6870.646 temperature=423.787 | | Etotal =-7444.478 grad(E)=34.693 E(BOND)=2368.363 E(ANGL)=1835.182 | | E(DIHE)=1686.465 E(IMPR)=314.943 E(VDW )=322.381 E(ELEC)=-13993.143 | | E(HARM)=0.000 E(CDIH)=5.702 E(NOE )=15.631 | ------------------------------------------------------------------------------- %atoms " -59 -HIS -O " and "WAT1-497 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-908 -TIP3-OH2 " and "WAT1-912 -TIP3-H1 " only 1.50 A apart NBONDS: found 622111 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -59 -HIS -O " and "WAT1-497 -TIP3-H2 " only 1.47 A apart NBONDS: found 622626 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -54 -GLU -OE2 " and "WAT1-424 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-1037-TIP3-H1 " and "WAT1-1130-TIP3-H1 " only 1.47 A apart NBONDS: found 623136 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-767.683 E(kin)=6841.027 temperature=421.960 | | Etotal =-7608.710 grad(E)=33.227 E(BOND)=2492.380 E(ANGL)=1665.459 | | E(DIHE)=1699.867 E(IMPR)=325.913 E(VDW )=466.529 E(ELEC)=-14279.903 | | E(HARM)=0.000 E(CDIH)=6.541 E(NOE )=14.504 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00615 -0.00173 0.00518 ang. mom. [amu A/ps] : 141337.77389 -1634.07978-330738.85985 kin. ener. [Kcal/mol] : 0.04401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-714.627 E(kin)=6481.903 temperature=399.809 | | Etotal =-7196.530 grad(E)=34.182 E(BOND)=2492.380 E(ANGL)=1914.683 | | E(DIHE)=1699.867 E(IMPR)=488.870 E(VDW )=466.529 E(ELEC)=-14279.903 | | E(HARM)=0.000 E(CDIH)=6.541 E(NOE )=14.504 | ------------------------------------------------------------------------------- %atoms "WAT1-1186-TIP3-OH2 " and "WAT1-1188-TIP3-H1 " only 1.48 A apart NBONDS: found 623318 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 623171 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1361.023 E(kin)=6535.133 temperature=403.092 | | Etotal =-7896.156 grad(E)=34.336 E(BOND)=2233.880 E(ANGL)=1756.215 | | E(DIHE)=1696.085 E(IMPR)=310.180 E(VDW )=412.355 E(ELEC)=-14322.369 | | E(HARM)=0.000 E(CDIH)=1.522 E(NOE )=15.977 | ------------------------------------------------------------------------------- %atoms "WAT1-3 -TIP3-H1 " and "WAT1-12 -TIP3-H2 " only 1.49 A apart NBONDS: found 623073 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-66 -TIP3-OH2 " and "WAT1-179 -TIP3-H1 " only 1.49 A apart NBONDS: found 623156 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -5 -THR -OG1 " and "WAT1-945 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-984 -TIP3-H2 " and "WAT1-988 -TIP3-H1 " only 1.45 A apart NBONDS: found 623378 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1588.913 E(kin)=6517.901 temperature=402.029 | | Etotal =-8106.814 grad(E)=32.272 E(BOND)=2288.585 E(ANGL)=1606.703 | | E(DIHE)=1710.237 E(IMPR)=282.957 E(VDW )=443.225 E(ELEC)=-14455.782 | | E(HARM)=0.000 E(CDIH)=6.794 E(NOE )=10.468 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.02942 0.00632 0.02277 ang. mom. [amu A/ps] : -44582.62990-254183.73606 19473.11639 kin. ener. [Kcal/mol] : 0.92565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-1569.310 E(kin)=6155.028 temperature=379.647 | | Etotal =-7724.338 grad(E)=33.437 E(BOND)=2288.585 E(ANGL)=1847.701 | | E(DIHE)=1710.237 E(IMPR)=424.435 E(VDW )=443.225 E(ELEC)=-14455.782 | | E(HARM)=0.000 E(CDIH)=6.794 E(NOE )=10.468 | ------------------------------------------------------------------------------- NBONDS: found 623360 intra-atom interactions NBONDS: found 623450 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2267.408 E(kin)=6020.523 temperature=371.351 | | Etotal =-8287.931 grad(E)=33.396 E(BOND)=2123.286 E(ANGL)=1726.013 | | E(DIHE)=1711.644 E(IMPR)=308.404 E(VDW )=450.769 E(ELEC)=-14618.383 | | E(HARM)=0.000 E(CDIH)=0.623 E(NOE )=9.713 | ------------------------------------------------------------------------------- NBONDS: found 624045 intra-atom interactions %atoms " -71 -ASN -OD1 " and "WAT1-650 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-88 -TIP3-H1 " and "WAT1-102 -TIP3-OH2 " only 1.50 A apart NBONDS: found 624191 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-1043-TIP3-H2 " and "WAT1-1130-TIP3-H2 " only 1.42 A apart NBONDS: found 624321 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2393.546 E(kin)=6147.103 temperature=379.158 | | Etotal =-8540.649 grad(E)=31.808 E(BOND)=2204.281 E(ANGL)=1509.366 | | E(DIHE)=1715.502 E(IMPR)=321.729 E(VDW )=558.317 E(ELEC)=-14867.263 | | E(HARM)=0.000 E(CDIH)=5.205 E(NOE )=12.214 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.00698 -0.01388 -0.01815 ang. mom. [amu A/ps] :-330430.57206-238345.13987 -16300.98155 kin. ener. [Kcal/mol] : 0.37101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-2434.320 E(kin)=5715.890 temperature=352.561 | | Etotal =-8150.209 grad(E)=33.261 E(BOND)=2204.281 E(ANGL)=1738.941 | | E(DIHE)=1715.502 E(IMPR)=482.594 E(VDW )=558.317 E(ELEC)=-14867.263 | | E(HARM)=0.000 E(CDIH)=5.205 E(NOE )=12.214 | ------------------------------------------------------------------------------- NBONDS: found 624942 intra-atom interactions NBONDS: found 625248 intra-atom interactions NBONDS: found 625604 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3064.558 E(kin)=5694.143 temperature=351.219 | | Etotal =-8758.701 grad(E)=33.281 E(BOND)=2019.217 E(ANGL)=1591.600 | | E(DIHE)=1707.169 E(IMPR)=302.938 E(VDW )=549.343 E(ELEC)=-14941.581 | | E(HARM)=0.000 E(CDIH)=3.814 E(NOE )=8.799 | ------------------------------------------------------------------------------- %atoms "WAT1-1097-TIP3-H2 " and "WAT1-1105-TIP3-H2 " only 1.49 A apart NBONDS: found 626134 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -82 -ASP -OD1 " and "WAT1-810 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1097-TIP3-H2 " and "WAT1-1105-TIP3-H2 " only 1.48 A apart NBONDS: found 626784 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3359.708 E(kin)=5748.972 temperature=354.601 | | Etotal =-9108.679 grad(E)=30.699 E(BOND)=2038.751 E(ANGL)=1332.222 | | E(DIHE)=1717.622 E(IMPR)=316.961 E(VDW )=584.363 E(ELEC)=-15108.252 | | E(HARM)=0.000 E(CDIH)=1.490 E(NOE )=8.163 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.05342 0.00468 -0.03834 ang. mom. [amu A/ps] : -7709.67205-392404.71643-264841.09372 kin. ener. [Kcal/mol] : 2.82475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-3490.648 E(kin)=5280.324 temperature=325.695 | | Etotal =-8770.972 grad(E)=32.330 E(BOND)=2038.751 E(ANGL)=1536.130 | | E(DIHE)=1717.622 E(IMPR)=450.761 E(VDW )=584.363 E(ELEC)=-15108.252 | | E(HARM)=0.000 E(CDIH)=1.490 E(NOE )=8.163 | ------------------------------------------------------------------------------- NBONDS: found 627350 intra-atom interactions NBONDS: found 627662 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4096.690 E(kin)=5230.655 temperature=322.631 | | Etotal =-9327.345 grad(E)=32.503 E(BOND)=1938.762 E(ANGL)=1433.387 | | E(DIHE)=1700.737 E(IMPR)=299.363 E(VDW )=561.583 E(ELEC)=-15270.397 | | E(HARM)=0.000 E(CDIH)=2.217 E(NOE )=7.002 | ------------------------------------------------------------------------------- NBONDS: found 627980 intra-atom interactions NBONDS: found 628723 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4261.206 E(kin)=5347.060 temperature=329.811 | | Etotal =-9608.266 grad(E)=30.273 E(BOND)=1945.975 E(ANGL)=1234.609 | | E(DIHE)=1702.430 E(IMPR)=299.048 E(VDW )=591.655 E(ELEC)=-15399.445 | | E(HARM)=0.000 E(CDIH)=6.236 E(NOE )=11.226 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.01385 0.00706 -0.01164 ang. mom. [amu A/ps] : 158992.71937 59500.36054 -6613.82321 kin. ener. [Kcal/mol] : 0.24495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-4449.968 E(kin)=4863.032 temperature=299.956 | | Etotal =-9313.000 grad(E)=32.101 E(BOND)=1945.975 E(ANGL)=1420.943 | | E(DIHE)=1702.430 E(IMPR)=407.981 E(VDW )=591.655 E(ELEC)=-15399.445 | | E(HARM)=0.000 E(CDIH)=6.236 E(NOE )=11.226 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.36 A apart NBONDS: found 629328 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -44 -ARG -O " and "WAT1-169 -TIP3-H1 " only 1.49 A apart %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.41 A apart NBONDS: found 629307 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4947.558 E(kin)=4900.076 temperature=302.241 | | Etotal =-9847.633 grad(E)=31.812 E(BOND)=1760.265 E(ANGL)=1355.653 | | E(DIHE)=1712.136 E(IMPR)=292.877 E(VDW )=550.458 E(ELEC)=-15533.617 | | E(HARM)=0.000 E(CDIH)=5.005 E(NOE )=9.589 | ------------------------------------------------------------------------------- NBONDS: found 629543 intra-atom interactions NBONDS: found 629959 intra-atom interactions %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.49 A apart NBONDS: found 630797 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5155.397 E(kin)=4954.427 temperature=305.593 | | Etotal =-10109.824 grad(E)=29.791 E(BOND)=1800.660 E(ANGL)=1174.946 | | E(DIHE)=1727.381 E(IMPR)=285.961 E(VDW )=694.458 E(ELEC)=-15802.348 | | E(HARM)=0.000 E(CDIH)=4.419 E(NOE )=4.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.01561 -0.00039 0.02688 ang. mom. [amu A/ps] : 96002.40948 65352.65320-192027.91590 kin. ener. [Kcal/mol] : 0.62794 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-5352.419 E(kin)=4471.722 temperature=275.819 | | Etotal =-9824.141 grad(E)=32.189 E(BOND)=1800.660 E(ANGL)=1353.094 | | E(DIHE)=1727.381 E(IMPR)=393.495 E(VDW )=694.458 E(ELEC)=-15802.348 | | E(HARM)=0.000 E(CDIH)=4.419 E(NOE )=4.700 | ------------------------------------------------------------------------------- NBONDS: found 630912 intra-atom interactions %atoms " -88 -LYS -O " and "WAT1-766 -TIP3-H1 " only 1.46 A apart NBONDS: found 631063 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5808.412 E(kin)=4553.630 temperature=280.872 | | Etotal =-10362.042 grad(E)=31.184 E(BOND)=1739.492 E(ANGL)=1185.097 | | E(DIHE)=1730.636 E(IMPR)=286.132 E(VDW )=637.890 E(ELEC)=-15951.058 | | E(HARM)=0.000 E(CDIH)=3.433 E(NOE )=6.335 | ------------------------------------------------------------------------------- %atoms " -50 -GLN -OE1 " and "WAT1-66 -TIP3-H2 " only 1.48 A apart NBONDS: found 631638 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -105 -SER -OG " and "WAT1-981 -TIP3-H2 " only 1.50 A apart NBONDS: found 632538 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6030.648 E(kin)=4475.712 temperature=276.066 | | Etotal =-10506.360 grad(E)=30.510 E(BOND)=1756.748 E(ANGL)=1117.914 | | E(DIHE)=1719.021 E(IMPR)=272.226 E(VDW )=744.566 E(ELEC)=-16129.041 | | E(HARM)=0.000 E(CDIH)=4.481 E(NOE )=7.727 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00845 -0.02610 0.00540 ang. mom. [amu A/ps] : 216457.76685-108747.08375 127025.98349 kin. ener. [Kcal/mol] : 0.50818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-6149.408 E(kin)=4085.385 temperature=251.990 | | Etotal =-10234.793 grad(E)=33.409 E(BOND)=1756.748 E(ANGL)=1290.416 | | E(DIHE)=1719.021 E(IMPR)=371.290 E(VDW )=744.566 E(ELEC)=-16129.041 | | E(HARM)=0.000 E(CDIH)=4.481 E(NOE )=7.727 | ------------------------------------------------------------------------------- %atoms " -74 -THR -HG23" and "WAT1-226 -TIP3-H1 " only 1.38 A apart NBONDS: found 633089 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -74 -THR -HG23" and "WAT1-226 -TIP3-H1 " only 1.39 A apart NBONDS: found 633481 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6757.012 E(kin)=4067.075 temperature=250.860 | | Etotal =-10824.087 grad(E)=32.476 E(BOND)=1622.677 E(ANGL)=1193.253 | | E(DIHE)=1730.902 E(IMPR)=262.869 E(VDW )=726.471 E(ELEC)=-16368.274 | | E(HARM)=0.000 E(CDIH)=3.795 E(NOE )=4.220 | ------------------------------------------------------------------------------- NBONDS: found 634117 intra-atom interactions %atoms " -88 -LYS -O " and "WAT1-766 -TIP3-H1 " only 1.49 A apart NBONDS: found 634866 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6970.330 E(kin)=4140.399 temperature=255.383 | | Etotal =-11110.729 grad(E)=30.429 E(BOND)=1603.826 E(ANGL)=1064.822 | | E(DIHE)=1731.187 E(IMPR)=255.077 E(VDW )=830.401 E(ELEC)=-16604.955 | | E(HARM)=0.000 E(CDIH)=3.132 E(NOE )=5.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.01088 0.02221 -0.00468 ang. mom. [amu A/ps] : 4039.37268 69379.12861 117532.16542 kin. ener. [Kcal/mol] : 0.41172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-7300.721 E(kin)=3618.515 temperature=223.193 | | Etotal =-10919.235 grad(E)=32.985 E(BOND)=1603.826 E(ANGL)=1228.081 | | E(DIHE)=1731.187 E(IMPR)=283.312 E(VDW )=830.401 E(ELEC)=-16604.955 | | E(HARM)=0.000 E(CDIH)=3.132 E(NOE )=5.780 | ------------------------------------------------------------------------------- NBONDS: found 635732 intra-atom interactions NBONDS: found 636314 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7695.427 E(kin)=3658.565 temperature=225.663 | | Etotal =-11353.992 grad(E)=32.315 E(BOND)=1507.411 E(ANGL)=1078.090 | | E(DIHE)=1724.368 E(IMPR)=231.487 E(VDW )=811.454 E(ELEC)=-16715.684 | | E(HARM)=0.000 E(CDIH)=3.776 E(NOE )=5.106 | ------------------------------------------------------------------------------- %atoms " -105 -SER -OG " and "WAT1-981 -TIP3-H2 " only 1.47 A apart NBONDS: found 637196 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7897.336 E(kin)=3688.066 temperature=227.483 | | Etotal =-11585.402 grad(E)=30.558 E(BOND)=1533.933 E(ANGL)=964.891 | | E(DIHE)=1718.823 E(IMPR)=239.397 E(VDW )=965.086 E(ELEC)=-17017.899 | | E(HARM)=0.000 E(CDIH)=2.697 E(NOE )=7.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00029 -0.01282 0.01447 ang. mom. [amu A/ps] :-245116.02460 205802.37001 12788.34919 kin. ener. [Kcal/mol] : 0.24299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-8190.524 E(kin)=3304.793 temperature=203.842 | | Etotal =-11495.318 grad(E)=31.931 E(BOND)=1533.933 E(ANGL)=1054.975 | | E(DIHE)=1718.823 E(IMPR)=239.397 E(VDW )=965.086 E(ELEC)=-17017.899 | | E(HARM)=0.000 E(CDIH)=2.697 E(NOE )=7.671 | ------------------------------------------------------------------------------- NBONDS: found 638456 intra-atom interactions NBONDS: found 638650 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8604.273 E(kin)=3284.194 temperature=202.572 | | Etotal =-11888.467 grad(E)=30.767 E(BOND)=1418.073 E(ANGL)=985.682 | | E(DIHE)=1711.803 E(IMPR)=194.402 E(VDW )=960.892 E(ELEC)=-17167.902 | | E(HARM)=0.000 E(CDIH)=3.050 E(NOE )=5.533 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.49 A apart NBONDS: found 639407 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8816.642 E(kin)=3281.018 temperature=202.376 | | Etotal =-12097.661 grad(E)=30.090 E(BOND)=1464.523 E(ANGL)=854.333 | | E(DIHE)=1713.356 E(IMPR)=223.366 E(VDW )=1006.970 E(ELEC)=-17372.435 | | E(HARM)=0.000 E(CDIH)=1.473 E(NOE )=10.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00042 -0.00591 0.01208 ang. mom. [amu A/ps] : -200.18111 161919.18573 201417.27116 kin. ener. [Kcal/mol] : 0.11775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-9233.870 E(kin)=2863.790 temperature=176.641 | | Etotal =-12097.661 grad(E)=30.090 E(BOND)=1464.523 E(ANGL)=854.333 | | E(DIHE)=1713.356 E(IMPR)=223.366 E(VDW )=1006.970 E(ELEC)=-17372.435 | | E(HARM)=0.000 E(CDIH)=1.473 E(NOE )=10.754 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.42 A apart %atoms " -88 -LYS -O " and "WAT1-766 -TIP3-H1 " only 1.49 A apart NBONDS: found 640277 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.40 A apart NBONDS: found 640940 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9543.633 E(kin)=2855.238 temperature=176.113 | | Etotal =-12398.872 grad(E)=28.943 E(BOND)=1301.697 E(ANGL)=851.373 | | E(DIHE)=1705.658 E(IMPR)=199.931 E(VDW )=990.672 E(ELEC)=-17455.488 | | E(HARM)=0.000 E(CDIH)=3.362 E(NOE )=3.924 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.50 A apart NBONDS: found 641715 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 642820 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9669.461 E(kin)=2841.584 temperature=175.271 | | Etotal =-12511.046 grad(E)=29.145 E(BOND)=1351.397 E(ANGL)=814.794 | | E(DIHE)=1714.254 E(IMPR)=223.832 E(VDW )=1098.662 E(ELEC)=-17723.782 | | E(HARM)=0.000 E(CDIH)=1.823 E(NOE )=7.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.01627 0.00843 0.01752 ang. mom. [amu A/ps] : -11214.06118-334907.58484 100931.75128 kin. ener. [Kcal/mol] : 0.41766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-10098.526 E(kin)=2412.520 temperature=148.806 | | Etotal =-12511.046 grad(E)=29.145 E(BOND)=1351.397 E(ANGL)=814.794 | | E(DIHE)=1714.254 E(IMPR)=223.832 E(VDW )=1098.662 E(ELEC)=-17723.782 | | E(HARM)=0.000 E(CDIH)=1.823 E(NOE )=7.973 | ------------------------------------------------------------------------------- NBONDS: found 643724 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10444.127 E(kin)=2483.396 temperature=153.178 | | Etotal =-12927.523 grad(E)=27.187 E(BOND)=1204.964 E(ANGL)=762.090 | | E(DIHE)=1705.967 E(IMPR)=184.298 E(VDW )=1050.425 E(ELEC)=-17842.293 | | E(HARM)=0.000 E(CDIH)=2.069 E(NOE )=4.958 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.44 A apart NBONDS: found 644494 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.46 A apart NBONDS: found 645670 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10570.545 E(kin)=2464.108 temperature=151.988 | | Etotal =-13034.653 grad(E)=27.687 E(BOND)=1253.115 E(ANGL)=717.125 | | E(DIHE)=1710.538 E(IMPR)=191.449 E(VDW )=1137.087 E(ELEC)=-18055.112 | | E(HARM)=0.000 E(CDIH)=2.254 E(NOE )=8.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.00892 -0.02464 -0.01212 ang. mom. [amu A/ps] : 56734.85950-139595.95351 -81702.36138 kin. ener. [Kcal/mol] : 0.54183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-11022.681 E(kin)=2011.971 temperature=124.100 | | Etotal =-13034.653 grad(E)=27.687 E(BOND)=1253.115 E(ANGL)=717.125 | | E(DIHE)=1710.538 E(IMPR)=191.449 E(VDW )=1137.087 E(ELEC)=-18055.112 | | E(HARM)=0.000 E(CDIH)=2.254 E(NOE )=8.893 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.45 A apart NBONDS: found 645811 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11404.397 E(kin)=2050.199 temperature=126.458 | | Etotal =-13454.596 grad(E)=25.592 E(BOND)=1125.597 E(ANGL)=653.606 | | E(DIHE)=1698.760 E(IMPR)=163.742 E(VDW )=1081.294 E(ELEC)=-18184.939 | | E(HARM)=0.000 E(CDIH)=1.201 E(NOE )=6.143 | ------------------------------------------------------------------------------- NBONDS: found 646787 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11516.530 E(kin)=2028.289 temperature=125.107 | | Etotal =-13544.819 grad(E)=26.509 E(BOND)=1122.630 E(ANGL)=661.999 | | E(DIHE)=1698.165 E(IMPR)=176.551 E(VDW )=1282.489 E(ELEC)=-18494.647 | | E(HARM)=0.000 E(CDIH)=0.794 E(NOE )=7.198 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.00171 0.00585 0.00571 ang. mom. [amu A/ps] : -6334.68340-101565.88473 103507.11759 kin. ener. [Kcal/mol] : 0.04529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-11939.066 E(kin)=1605.753 temperature=99.044 | | Etotal =-13544.819 grad(E)=26.509 E(BOND)=1122.630 E(ANGL)=661.999 | | E(DIHE)=1698.165 E(IMPR)=176.551 E(VDW )=1282.489 E(ELEC)=-18494.647 | | E(HARM)=0.000 E(CDIH)=0.794 E(NOE )=7.198 | ------------------------------------------------------------------------------- NBONDS: found 648047 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12320.816 E(kin)=1642.730 temperature=101.325 | | Etotal =-13963.545 grad(E)=23.143 E(BOND)=1019.466 E(ANGL)=543.937 | | E(DIHE)=1689.051 E(IMPR)=139.013 E(VDW )=1185.393 E(ELEC)=-18548.060 | | E(HARM)=0.000 E(CDIH)=1.950 E(NOE )=5.704 | ------------------------------------------------------------------------------- NBONDS: found 649192 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12376.501 E(kin)=1623.191 temperature=100.120 | | Etotal =-13999.692 grad(E)=24.464 E(BOND)=1077.946 E(ANGL)=558.137 | | E(DIHE)=1688.059 E(IMPR)=154.404 E(VDW )=1275.077 E(ELEC)=-18761.124 | | E(HARM)=0.000 E(CDIH)=1.218 E(NOE )=6.589 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00708 0.00058 0.01109 ang. mom. [amu A/ps] : -34241.84635 -7469.63812 108528.33580 kin. ener. [Kcal/mol] : 0.11273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-12775.017 E(kin)=1224.676 temperature=75.539 | | Etotal =-13999.692 grad(E)=24.464 E(BOND)=1077.946 E(ANGL)=558.137 | | E(DIHE)=1688.059 E(IMPR)=154.404 E(VDW )=1275.077 E(ELEC)=-18761.124 | | E(HARM)=0.000 E(CDIH)=1.218 E(NOE )=6.589 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.40 A apart NBONDS: found 650568 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13178.008 E(kin)=1249.283 temperature=77.057 | | Etotal =-14427.291 grad(E)=20.644 E(BOND)=927.736 E(ANGL)=456.769 | | E(DIHE)=1682.630 E(IMPR)=122.524 E(VDW )=1299.254 E(ELEC)=-18922.879 | | E(HARM)=0.000 E(CDIH)=1.022 E(NOE )=5.653 | ------------------------------------------------------------------------------- NBONDS: found 651246 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13284.568 E(kin)=1208.945 temperature=74.569 | | Etotal =-14493.513 grad(E)=21.999 E(BOND)=919.444 E(ANGL)=477.503 | | E(DIHE)=1686.091 E(IMPR)=133.014 E(VDW )=1370.898 E(ELEC)=-19085.537 | | E(HARM)=0.000 E(CDIH)=0.913 E(NOE )=4.160 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : 0.00313 0.00472 -0.00645 ang. mom. [amu A/ps] : 77731.06295 -35172.14925 38686.46398 kin. ener. [Kcal/mol] : 0.04788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-13682.883 E(kin)=810.630 temperature=50.000 | | Etotal =-14493.513 grad(E)=21.999 E(BOND)=919.444 E(ANGL)=477.503 | | E(DIHE)=1686.091 E(IMPR)=133.014 E(VDW )=1370.898 E(ELEC)=-19085.537 | | E(HARM)=0.000 E(CDIH)=0.913 E(NOE )=4.160 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14080.333 E(kin)=844.456 temperature=52.087 | | Etotal =-14924.789 grad(E)=17.498 E(BOND)=810.708 E(ANGL)=373.651 | | E(DIHE)=1678.080 E(IMPR)=103.376 E(VDW )=1322.170 E(ELEC)=-19218.149 | | E(HARM)=0.000 E(CDIH)=0.729 E(NOE )=4.645 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.49 A apart NBONDS: found 652481 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14154.201 E(kin)=811.356 temperature=50.045 | | Etotal =-14965.557 grad(E)=18.810 E(BOND)=843.488 E(ANGL)=369.470 | | E(DIHE)=1671.085 E(IMPR)=107.406 E(VDW )=1384.385 E(ELEC)=-19346.873 | | E(HARM)=0.000 E(CDIH)=0.685 E(NOE )=4.797 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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 5439 SELRPN: 1857 atoms have been selected out of 5439 SELRPN: 1857 atoms have been selected out of 5439 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 SELRPN: 5439 atoms have been selected out of 5439 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 SELRPN: 116 atoms have been selected out of 5439 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5439 atoms have been selected out of 5439 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] : -19.62505 -0.68818 -20.57162 velocity [A/ps] : -0.00214 0.00294 0.00108 ang. mom. [amu A/ps] : -16062.55094 -86452.40034 -98476.12636 kin. ener. [Kcal/mol] : 0.00936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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)=-14558.964 E(kin)=406.593 temperature=25.079 | | Etotal =-14965.557 grad(E)=18.810 E(BOND)=843.488 E(ANGL)=369.470 | | E(DIHE)=1671.085 E(IMPR)=107.406 E(VDW )=1384.385 E(ELEC)=-19346.873 | | E(HARM)=0.000 E(CDIH)=0.685 E(NOE )=4.797 | ------------------------------------------------------------------------------- NBONDS: found 653866 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14947.770 E(kin)=448.156 temperature=27.643 | | Etotal =-15395.926 grad(E)=12.920 E(BOND)=723.132 E(ANGL)=262.196 | | E(DIHE)=1664.561 E(IMPR)=81.475 E(VDW )=1349.976 E(ELEC)=-19481.836 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=4.194 | ------------------------------------------------------------------------------- NBONDS: found 654959 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15029.068 E(kin)=402.070 temperature=24.800 | | Etotal =-15431.139 grad(E)=14.008 E(BOND)=720.590 E(ANGL)=273.231 | | E(DIHE)=1663.827 E(IMPR)=83.431 E(VDW )=1440.043 E(ELEC)=-19616.453 | | E(HARM)=0.000 E(CDIH)=0.420 E(NOE )=3.772 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.62505 -0.68818 -20.57162 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= 16317 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15431.139 grad(E)=14.008 E(BOND)=720.590 E(ANGL)=273.231 | | E(DIHE)=1663.827 E(IMPR)=83.431 E(VDW )=1440.043 E(ELEC)=-19616.453 | | E(HARM)=0.000 E(CDIH)=0.420 E(NOE )=3.772 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15444.845 grad(E)=13.409 E(BOND)=715.668 E(ANGL)=266.217 | | E(DIHE)=1663.794 E(IMPR)=81.673 E(VDW )=1439.988 E(ELEC)=-19616.363 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=3.769 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15541.041 grad(E)=8.623 E(BOND)=679.426 E(ANGL)=216.318 | | E(DIHE)=1663.547 E(IMPR)=71.574 E(VDW )=1439.557 E(ELEC)=-19615.546 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=3.742 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15593.693 grad(E)=7.618 E(BOND)=652.486 E(ANGL)=186.209 | | E(DIHE)=1663.368 E(IMPR)=75.423 E(VDW )=1439.124 E(ELEC)=-19614.342 | | E(HARM)=0.000 E(CDIH)=0.335 E(NOE )=3.704 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-15624.886 grad(E)=8.591 E(BOND)=627.396 E(ANGL)=176.528 | | E(DIHE)=1663.353 E(IMPR)=79.357 E(VDW )=1437.844 E(ELEC)=-19613.394 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=3.684 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15629.271 grad(E)=6.045 E(BOND)=632.406 E(ANGL)=177.381 | | E(DIHE)=1663.351 E(IMPR)=69.050 E(VDW )=1438.152 E(ELEC)=-19613.640 | | E(HARM)=0.000 E(CDIH)=0.341 E(NOE )=3.689 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15661.909 grad(E)=3.532 E(BOND)=613.021 E(ANGL)=170.658 | | E(DIHE)=1663.347 E(IMPR)=63.387 E(VDW )=1436.916 E(ELEC)=-19613.260 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=3.691 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15670.509 grad(E)=4.054 E(BOND)=603.928 E(ANGL)=171.723 | | E(DIHE)=1663.360 E(IMPR)=63.414 E(VDW )=1435.994 E(ELEC)=-19612.945 | | E(HARM)=0.000 E(CDIH)=0.322 E(NOE )=3.696 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-15688.408 grad(E)=4.196 E(BOND)=592.397 E(ANGL)=165.142 | | E(DIHE)=1663.247 E(IMPR)=64.967 E(VDW )=1434.501 E(ELEC)=-19612.721 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=3.713 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15688.430 grad(E)=4.051 E(BOND)=592.599 E(ANGL)=165.237 | | E(DIHE)=1663.250 E(IMPR)=64.607 E(VDW )=1434.549 E(ELEC)=-19612.728 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=3.712 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15696.197 grad(E)=4.576 E(BOND)=589.678 E(ANGL)=162.545 | | E(DIHE)=1663.108 E(IMPR)=64.508 E(VDW )=1432.697 E(ELEC)=-19612.847 | | E(HARM)=0.000 E(CDIH)=0.370 E(NOE )=3.744 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15699.857 grad(E)=2.530 E(BOND)=589.078 E(ANGL)=162.235 | | E(DIHE)=1663.154 E(IMPR)=61.054 E(VDW )=1433.334 E(ELEC)=-19612.803 | | E(HARM)=0.000 E(CDIH)=0.359 E(NOE )=3.731 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15706.537 grad(E)=1.592 E(BOND)=586.706 E(ANGL)=160.335 | | E(DIHE)=1663.091 E(IMPR)=60.124 E(VDW )=1432.363 E(ELEC)=-19613.242 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=3.743 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15708.752 grad(E)=1.937 E(BOND)=585.739 E(ANGL)=160.302 | | E(DIHE)=1663.037 E(IMPR)=60.334 E(VDW )=1431.433 E(ELEC)=-19613.681 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=3.755 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15715.240 grad(E)=1.708 E(BOND)=583.527 E(ANGL)=159.279 | | E(DIHE)=1662.989 E(IMPR)=60.082 E(VDW )=1429.661 E(ELEC)=-19614.860 | | E(HARM)=0.000 E(CDIH)=0.312 E(NOE )=3.770 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15715.651 grad(E)=2.171 E(BOND)=583.275 E(ANGL)=159.449 | | E(DIHE)=1662.977 E(IMPR)=60.699 E(VDW )=1429.107 E(ELEC)=-19615.240 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=3.776 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15723.159 grad(E)=2.479 E(BOND)=581.649 E(ANGL)=158.300 | | E(DIHE)=1662.814 E(IMPR)=60.778 E(VDW )=1426.611 E(ELEC)=-19617.410 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=3.797 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15723.218 grad(E)=2.711 E(BOND)=581.669 E(ANGL)=158.337 | | E(DIHE)=1662.799 E(IMPR)=61.115 E(VDW )=1426.381 E(ELEC)=-19617.619 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=3.799 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15729.440 grad(E)=2.778 E(BOND)=581.762 E(ANGL)=158.375 | | E(DIHE)=1662.680 E(IMPR)=60.768 E(VDW )=1423.688 E(ELEC)=-19620.852 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=3.833 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15729.643 grad(E)=2.323 E(BOND)=581.513 E(ANGL)=158.165 | | E(DIHE)=1662.697 E(IMPR)=60.142 E(VDW )=1424.076 E(ELEC)=-19620.367 | | E(HARM)=0.000 E(CDIH)=0.304 E(NOE )=3.828 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15735.131 grad(E)=1.964 E(BOND)=581.498 E(ANGL)=158.324 | | E(DIHE)=1662.570 E(IMPR)=59.339 E(VDW )=1422.303 E(ELEC)=-19623.324 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=3.854 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15735.281 grad(E)=2.303 E(BOND)=581.689 E(ANGL)=158.584 | | E(DIHE)=1662.546 E(IMPR)=59.659 E(VDW )=1421.973 E(ELEC)=-19623.899 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=3.860 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15741.166 grad(E)=2.292 E(BOND)=582.713 E(ANGL)=158.666 | | E(DIHE)=1662.357 E(IMPR)=59.200 E(VDW )=1419.923 E(ELEC)=-19628.222 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=3.886 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15741.190 grad(E)=2.440 E(BOND)=582.840 E(ANGL)=158.743 | | E(DIHE)=1662.345 E(IMPR)=59.401 E(VDW )=1419.793 E(ELEC)=-19628.510 | | E(HARM)=0.000 E(CDIH)=0.312 E(NOE )=3.888 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-15749.865 grad(E)=1.836 E(BOND)=584.025 E(ANGL)=157.381 | | E(DIHE)=1662.305 E(IMPR)=58.316 E(VDW )=1417.552 E(ELEC)=-19633.666 | | E(HARM)=0.000 E(CDIH)=0.320 E(NOE )=3.902 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15752.302 grad(E)=2.700 E(BOND)=586.430 E(ANGL)=157.979 | | E(DIHE)=1662.279 E(IMPR)=59.132 E(VDW )=1415.801 E(ELEC)=-19638.173 | | E(HARM)=0.000 E(CDIH)=0.331 E(NOE )=3.919 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15761.453 grad(E)=3.734 E(BOND)=588.506 E(ANGL)=158.164 | | E(DIHE)=1661.987 E(IMPR)=61.520 E(VDW )=1412.316 E(ELEC)=-19648.213 | | E(HARM)=0.000 E(CDIH)=0.324 E(NOE )=3.942 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15761.748 grad(E)=3.148 E(BOND)=587.852 E(ANGL)=157.777 | | E(DIHE)=1662.027 E(IMPR)=60.274 E(VDW )=1412.776 E(ELEC)=-19646.716 | | E(HARM)=0.000 E(CDIH)=0.324 E(NOE )=3.938 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-15770.021 grad(E)=2.530 E(BOND)=590.519 E(ANGL)=158.707 | | E(DIHE)=1661.734 E(IMPR)=59.202 E(VDW )=1410.262 E(ELEC)=-19654.720 | | E(HARM)=0.000 E(CDIH)=0.323 E(NOE )=3.952 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15770.151 grad(E)=2.224 E(BOND)=589.980 E(ANGL)=158.391 | | E(DIHE)=1661.765 E(IMPR)=58.778 E(VDW )=1410.503 E(ELEC)=-19653.840 | | E(HARM)=0.000 E(CDIH)=0.323 E(NOE )=3.950 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15776.149 grad(E)=1.355 E(BOND)=590.119 E(ANGL)=156.847 | | E(DIHE)=1661.702 E(IMPR)=58.027 E(VDW )=1409.344 E(ELEC)=-19656.470 | | E(HARM)=0.000 E(CDIH)=0.334 E(NOE )=3.947 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15777.518 grad(E)=1.682 E(BOND)=591.263 E(ANGL)=156.832 | | E(DIHE)=1661.663 E(IMPR)=58.312 E(VDW )=1408.569 E(ELEC)=-19658.448 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=3.948 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15781.621 grad(E)=1.880 E(BOND)=590.791 E(ANGL)=155.098 | | E(DIHE)=1661.628 E(IMPR)=58.576 E(VDW )=1407.578 E(ELEC)=-19659.585 | | E(HARM)=0.000 E(CDIH)=0.355 E(NOE )=3.938 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15781.623 grad(E)=1.831 E(BOND)=590.777 E(ANGL)=155.107 | | E(DIHE)=1661.628 E(IMPR)=58.526 E(VDW )=1407.601 E(ELEC)=-19659.555 | | E(HARM)=0.000 E(CDIH)=0.355 E(NOE )=3.938 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15783.708 grad(E)=2.860 E(BOND)=589.880 E(ANGL)=154.909 | | E(DIHE)=1661.566 E(IMPR)=59.679 E(VDW )=1406.640 E(ELEC)=-19660.664 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.933 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15784.375 grad(E)=1.819 E(BOND)=590.004 E(ANGL)=154.757 | | E(DIHE)=1661.585 E(IMPR)=58.356 E(VDW )=1406.938 E(ELEC)=-19660.300 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=3.935 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15788.514 grad(E)=1.298 E(BOND)=588.739 E(ANGL)=154.428 | | E(DIHE)=1661.517 E(IMPR)=57.814 E(VDW )=1406.135 E(ELEC)=-19661.423 | | E(HARM)=0.000 E(CDIH)=0.343 E(NOE )=3.934 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15790.077 grad(E)=1.854 E(BOND)=588.236 E(ANGL)=155.138 | | E(DIHE)=1661.458 E(IMPR)=58.123 E(VDW )=1405.346 E(ELEC)=-19662.649 | | E(HARM)=0.000 E(CDIH)=0.337 E(NOE )=3.935 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15794.845 grad(E)=2.455 E(BOND)=587.403 E(ANGL)=154.800 | | E(DIHE)=1661.388 E(IMPR)=59.167 E(VDW )=1403.959 E(ELEC)=-19665.847 | | E(HARM)=0.000 E(CDIH)=0.346 E(NOE )=3.939 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15794.976 grad(E)=2.093 E(BOND)=587.332 E(ANGL)=154.614 | | E(DIHE)=1661.395 E(IMPR)=58.667 E(VDW )=1404.131 E(ELEC)=-19665.398 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=3.938 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-15797.486 grad(E)=2.496 E(BOND)=587.788 E(ANGL)=155.012 | | E(DIHE)=1661.319 E(IMPR)=59.067 E(VDW )=1403.249 E(ELEC)=-19668.210 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=3.936 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15798.269 grad(E)=1.529 E(BOND)=587.344 E(ANGL)=154.517 | | E(DIHE)=1661.340 E(IMPR)=58.029 E(VDW )=1403.506 E(ELEC)=-19667.291 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.936 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-15800.933 grad(E)=1.082 E(BOND)=586.591 E(ANGL)=154.282 | | E(DIHE)=1661.312 E(IMPR)=57.757 E(VDW )=1403.209 E(ELEC)=-19668.345 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=3.932 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-15801.911 grad(E)=1.529 E(BOND)=586.320 E(ANGL)=154.674 | | E(DIHE)=1661.288 E(IMPR)=58.112 E(VDW )=1402.933 E(ELEC)=-19669.477 | | E(HARM)=0.000 E(CDIH)=0.310 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15803.167 grad(E)=2.997 E(BOND)=585.523 E(ANGL)=154.545 | | E(DIHE)=1661.336 E(IMPR)=60.071 E(VDW )=1402.439 E(ELEC)=-19671.302 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=3.926 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-15804.109 grad(E)=1.708 E(BOND)=585.634 E(ANGL)=154.357 | | E(DIHE)=1661.314 E(IMPR)=58.327 E(VDW )=1402.613 E(ELEC)=-19670.582 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=3.926 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-15807.005 grad(E)=1.111 E(BOND)=585.182 E(ANGL)=153.557 | | E(DIHE)=1661.340 E(IMPR)=57.855 E(VDW )=1402.383 E(ELEC)=-19671.558 | | E(HARM)=0.000 E(CDIH)=0.313 E(NOE )=3.923 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15807.329 grad(E)=1.421 E(BOND)=585.222 E(ANGL)=153.524 | | E(DIHE)=1661.357 E(IMPR)=58.036 E(VDW )=1402.301 E(ELEC)=-19672.009 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=3.922 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-15810.650 grad(E)=1.060 E(BOND)=584.791 E(ANGL)=152.711 | | E(DIHE)=1661.298 E(IMPR)=57.784 E(VDW )=1402.177 E(ELEC)=-19673.651 | | E(HARM)=0.000 E(CDIH)=0.324 E(NOE )=3.915 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15811.708 grad(E)=1.568 E(BOND)=585.069 E(ANGL)=152.783 | | E(DIHE)=1661.249 E(IMPR)=58.044 E(VDW )=1402.135 E(ELEC)=-19675.229 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15814.216 grad(E)=2.449 E(BOND)=586.508 E(ANGL)=153.526 | | E(DIHE)=1661.128 E(IMPR)=58.958 E(VDW )=1402.185 E(ELEC)=-19680.720 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=3.899 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15814.776 grad(E)=1.651 E(BOND)=585.825 E(ANGL)=152.990 | | E(DIHE)=1661.162 E(IMPR)=57.981 E(VDW )=1402.136 E(ELEC)=-19679.081 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.902 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-15817.368 grad(E)=1.626 E(BOND)=587.458 E(ANGL)=153.691 | | E(DIHE)=1661.015 E(IMPR)=57.666 E(VDW )=1402.312 E(ELEC)=-19683.691 | | E(HARM)=0.000 E(CDIH)=0.289 E(NOE )=3.892 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15817.432 grad(E)=1.390 E(BOND)=587.159 E(ANGL)=153.488 | | E(DIHE)=1661.034 E(IMPR)=57.496 E(VDW )=1402.279 E(ELEC)=-19683.073 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=3.893 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-15820.028 grad(E)=1.182 E(BOND)=587.742 E(ANGL)=153.112 | | E(DIHE)=1660.881 E(IMPR)=57.357 E(VDW )=1402.621 E(ELEC)=-19685.921 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=3.886 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15820.465 grad(E)=1.705 E(BOND)=588.363 E(ANGL)=153.210 | | E(DIHE)=1660.791 E(IMPR)=57.786 E(VDW )=1402.863 E(ELEC)=-19687.657 | | E(HARM)=0.000 E(CDIH)=0.296 E(NOE )=3.883 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-15823.304 grad(E)=1.688 E(BOND)=589.343 E(ANGL)=153.165 | | E(DIHE)=1660.676 E(IMPR)=57.766 E(VDW )=1403.438 E(ELEC)=-19691.861 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=3.876 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15823.316 grad(E)=1.583 E(BOND)=589.252 E(ANGL)=153.134 | | E(DIHE)=1660.682 E(IMPR)=57.656 E(VDW )=1403.398 E(ELEC)=-19691.609 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=3.876 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-15826.541 grad(E)=1.102 E(BOND)=589.285 E(ANGL)=152.704 | | E(DIHE)=1660.517 E(IMPR)=57.351 E(VDW )=1403.929 E(ELEC)=-19694.482 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=3.877 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15826.889 grad(E)=1.431 E(BOND)=589.637 E(ANGL)=152.877 | | E(DIHE)=1660.446 E(IMPR)=57.569 E(VDW )=1404.211 E(ELEC)=-19695.779 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.877 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15828.445 grad(E)=2.427 E(BOND)=589.945 E(ANGL)=152.095 | | E(DIHE)=1660.246 E(IMPR)=58.441 E(VDW )=1405.060 E(ELEC)=-19698.388 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=3.889 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-15828.880 grad(E)=1.590 E(BOND)=589.702 E(ANGL)=152.198 | | E(DIHE)=1660.308 E(IMPR)=57.548 E(VDW )=1404.770 E(ELEC)=-19697.560 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=3.885 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-15831.157 grad(E)=1.021 E(BOND)=589.733 E(ANGL)=151.577 | | E(DIHE)=1660.238 E(IMPR)=56.919 E(VDW )=1405.346 E(ELEC)=-19699.141 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.897 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-15831.205 grad(E)=1.162 E(BOND)=589.816 E(ANGL)=151.562 | | E(DIHE)=1660.227 E(IMPR)=56.971 E(VDW )=1405.452 E(ELEC)=-19699.406 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.899 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-15833.049 grad(E)=0.821 E(BOND)=589.276 E(ANGL)=151.405 | | E(DIHE)=1660.214 E(IMPR)=56.609 E(VDW )=1405.820 E(ELEC)=-19700.553 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=3.910 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15833.619 grad(E)=1.159 E(BOND)=589.070 E(ANGL)=151.639 | | E(DIHE)=1660.206 E(IMPR)=56.710 E(VDW )=1406.201 E(ELEC)=-19701.635 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=3.921 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15836.051 grad(E)=1.243 E(BOND)=588.415 E(ANGL)=151.968 | | E(DIHE)=1660.055 E(IMPR)=56.385 E(VDW )=1407.047 E(ELEC)=-19704.125 | | E(HARM)=0.000 E(CDIH)=0.254 E(NOE )=3.949 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15836.052 grad(E)=1.258 E(BOND)=588.415 E(ANGL)=151.981 | | E(DIHE)=1660.053 E(IMPR)=56.393 E(VDW )=1407.059 E(ELEC)=-19704.156 | | E(HARM)=0.000 E(CDIH)=0.254 E(NOE )=3.949 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15837.927 grad(E)=1.831 E(BOND)=587.518 E(ANGL)=152.202 | | E(DIHE)=1659.997 E(IMPR)=56.588 E(VDW )=1407.931 E(ELEC)=-19706.383 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.981 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15838.031 grad(E)=1.472 E(BOND)=587.593 E(ANGL)=152.048 | | E(DIHE)=1660.006 E(IMPR)=56.316 E(VDW )=1407.758 E(ELEC)=-19705.969 | | E(HARM)=0.000 E(CDIH)=0.242 E(NOE )=3.974 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-15839.963 grad(E)=1.160 E(BOND)=586.924 E(ANGL)=151.916 | | E(DIHE)=1659.940 E(IMPR)=55.836 E(VDW )=1408.531 E(ELEC)=-19707.343 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.993 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15839.964 grad(E)=1.133 E(BOND)=586.930 E(ANGL)=151.908 | | E(DIHE)=1659.941 E(IMPR)=55.824 E(VDW )=1408.512 E(ELEC)=-19707.311 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.993 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-15841.573 grad(E)=0.851 E(BOND)=585.998 E(ANGL)=151.558 | | E(DIHE)=1659.813 E(IMPR)=55.742 E(VDW )=1409.012 E(ELEC)=-19707.922 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=3.997 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15841.894 grad(E)=1.206 E(BOND)=585.572 E(ANGL)=151.568 | | E(DIHE)=1659.727 E(IMPR)=55.982 E(VDW )=1409.374 E(ELEC)=-19708.341 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=4.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15842.265 grad(E)=2.142 E(BOND)=584.820 E(ANGL)=151.598 | | E(DIHE)=1659.504 E(IMPR)=56.976 E(VDW )=1410.227 E(ELEC)=-19709.603 | | E(HARM)=0.000 E(CDIH)=0.216 E(NOE )=3.997 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15842.961 grad(E)=1.055 E(BOND)=585.046 E(ANGL)=151.466 | | E(DIHE)=1659.602 E(IMPR)=55.914 E(VDW )=1409.834 E(ELEC)=-19709.040 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=3.998 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-15844.248 grad(E)=0.750 E(BOND)=584.809 E(ANGL)=151.132 | | E(DIHE)=1659.536 E(IMPR)=55.719 E(VDW )=1410.156 E(ELEC)=-19709.812 | | E(HARM)=0.000 E(CDIH)=0.220 E(NOE )=3.991 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15844.875 grad(E)=1.040 E(BOND)=584.821 E(ANGL)=151.073 | | E(DIHE)=1659.453 E(IMPR)=55.799 E(VDW )=1410.617 E(ELEC)=-19710.843 | | E(HARM)=0.000 E(CDIH)=0.223 E(NOE )=3.982 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15846.310 grad(E)=1.549 E(BOND)=585.020 E(ANGL)=151.600 | | E(DIHE)=1659.344 E(IMPR)=55.956 E(VDW )=1411.308 E(ELEC)=-19713.726 | | E(HARM)=0.000 E(CDIH)=0.222 E(NOE )=3.967 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15846.388 grad(E)=1.248 E(BOND)=584.916 E(ANGL)=151.424 | | E(DIHE)=1659.363 E(IMPR)=55.739 E(VDW )=1411.172 E(ELEC)=-19713.193 | | E(HARM)=0.000 E(CDIH)=0.222 E(NOE )=3.970 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-15847.686 grad(E)=1.277 E(BOND)=585.520 E(ANGL)=152.191 | | E(DIHE)=1659.283 E(IMPR)=55.581 E(VDW )=1411.738 E(ELEC)=-19716.179 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=3.960 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15847.713 grad(E)=1.108 E(BOND)=585.414 E(ANGL)=152.060 | | E(DIHE)=1659.292 E(IMPR)=55.487 E(VDW )=1411.664 E(ELEC)=-19715.809 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=3.961 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-15849.154 grad(E)=0.812 E(BOND)=586.026 E(ANGL)=152.250 | | E(DIHE)=1659.240 E(IMPR)=55.163 E(VDW )=1412.100 E(ELEC)=-19718.105 | | E(HARM)=0.000 E(CDIH)=0.213 E(NOE )=3.959 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15849.398 grad(E)=1.120 E(BOND)=586.547 E(ANGL)=152.543 | | E(DIHE)=1659.211 E(IMPR)=55.261 E(VDW )=1412.384 E(ELEC)=-19719.511 | | E(HARM)=0.000 E(CDIH)=0.210 E(NOE )=3.957 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15850.761 grad(E)=1.404 E(BOND)=587.808 E(ANGL)=152.237 | | E(DIHE)=1659.099 E(IMPR)=55.366 E(VDW )=1413.236 E(ELEC)=-19722.673 | | E(HARM)=0.000 E(CDIH)=0.207 E(NOE )=3.958 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15850.813 grad(E)=1.165 E(BOND)=587.558 E(ANGL)=152.232 | | E(DIHE)=1659.117 E(IMPR)=55.188 E(VDW )=1413.093 E(ELEC)=-19722.166 | | E(HARM)=0.000 E(CDIH)=0.207 E(NOE )=3.958 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-15852.314 grad(E)=0.923 E(BOND)=588.348 E(ANGL)=151.911 | | E(DIHE)=1659.045 E(IMPR)=54.887 E(VDW )=1413.787 E(ELEC)=-19724.460 | | E(HARM)=0.000 E(CDIH)=0.206 E(NOE )=3.963 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15852.319 grad(E)=0.980 E(BOND)=588.421 E(ANGL)=151.914 | | E(DIHE)=1659.041 E(IMPR)=54.911 E(VDW )=1413.835 E(ELEC)=-19724.610 | | E(HARM)=0.000 E(CDIH)=0.206 E(NOE )=3.963 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-15853.597 grad(E)=0.958 E(BOND)=588.568 E(ANGL)=151.667 | | E(DIHE)=1658.935 E(IMPR)=54.916 E(VDW )=1414.318 E(ELEC)=-19726.178 | | E(HARM)=0.000 E(CDIH)=0.210 E(NOE )=3.967 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15853.649 grad(E)=1.170 E(BOND)=588.662 E(ANGL)=151.669 | | E(DIHE)=1658.909 E(IMPR)=55.051 E(VDW )=1414.443 E(ELEC)=-19726.564 | | E(HARM)=0.000 E(CDIH)=0.212 E(NOE )=3.968 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-15854.845 grad(E)=0.969 E(BOND)=589.059 E(ANGL)=151.783 | | E(DIHE)=1658.701 E(IMPR)=54.929 E(VDW )=1415.104 E(ELEC)=-19728.616 | | E(HARM)=0.000 E(CDIH)=0.220 E(NOE )=3.975 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15854.857 grad(E)=0.875 E(BOND)=588.999 E(ANGL)=151.747 | | E(DIHE)=1658.719 E(IMPR)=54.873 E(VDW )=1415.042 E(ELEC)=-19728.430 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=3.974 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-15855.907 grad(E)=0.635 E(BOND)=589.139 E(ANGL)=151.480 | | E(DIHE)=1658.672 E(IMPR)=54.813 E(VDW )=1415.417 E(ELEC)=-19729.632 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=3.979 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-15856.357 grad(E)=0.921 E(BOND)=589.569 E(ANGL)=151.476 | | E(DIHE)=1658.618 E(IMPR)=54.953 E(VDW )=1415.897 E(ELEC)=-19731.087 | | E(HARM)=0.000 E(CDIH)=0.232 E(NOE )=3.985 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15857.199 grad(E)=1.723 E(BOND)=589.543 E(ANGL)=151.632 | | E(DIHE)=1658.583 E(IMPR)=55.680 E(VDW )=1416.788 E(ELEC)=-19733.669 | | E(HARM)=0.000 E(CDIH)=0.236 E(NOE )=4.009 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-15857.400 grad(E)=1.165 E(BOND)=589.475 E(ANGL)=151.489 | | E(DIHE)=1658.592 E(IMPR)=55.184 E(VDW )=1416.506 E(ELEC)=-19732.882 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=4.002 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-15858.557 grad(E)=0.886 E(BOND)=589.181 E(ANGL)=151.625 | | E(DIHE)=1658.545 E(IMPR)=55.094 E(VDW )=1417.150 E(ELEC)=-19734.407 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=4.021 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15858.572 grad(E)=0.985 E(BOND)=589.169 E(ANGL)=151.672 | | E(DIHE)=1658.539 E(IMPR)=55.154 E(VDW )=1417.233 E(ELEC)=-19734.595 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=4.023 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-15859.815 grad(E)=0.640 E(BOND)=588.659 E(ANGL)=151.306 | | E(DIHE)=1658.456 E(IMPR)=55.051 E(VDW )=1417.784 E(ELEC)=-19735.337 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=4.035 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-15860.193 grad(E)=0.828 E(BOND)=588.414 E(ANGL)=151.236 | | E(DIHE)=1658.382 E(IMPR)=55.201 E(VDW )=1418.327 E(ELEC)=-19736.029 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=4.046 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15861.426 grad(E)=0.923 E(BOND)=587.487 E(ANGL)=150.859 | | E(DIHE)=1658.331 E(IMPR)=55.328 E(VDW )=1419.056 E(ELEC)=-19736.767 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=4.049 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15861.433 grad(E)=0.997 E(BOND)=587.432 E(ANGL)=150.856 | | E(DIHE)=1658.327 E(IMPR)=55.380 E(VDW )=1419.120 E(ELEC)=-19736.828 | | E(HARM)=0.000 E(CDIH)=0.232 E(NOE )=4.049 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15862.410 grad(E)=1.213 E(BOND)=586.725 E(ANGL)=150.550 | | E(DIHE)=1658.293 E(IMPR)=55.598 E(VDW )=1420.102 E(ELEC)=-19737.970 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=4.048 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15862.456 grad(E)=0.985 E(BOND)=586.809 E(ANGL)=150.557 | | E(DIHE)=1658.299 E(IMPR)=55.434 E(VDW )=1419.925 E(ELEC)=-19737.770 | | E(HARM)=0.000 E(CDIH)=0.242 E(NOE )=4.048 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-15863.475 grad(E)=0.807 E(BOND)=586.466 E(ANGL)=150.671 | | E(DIHE)=1658.251 E(IMPR)=55.303 E(VDW )=1420.953 E(ELEC)=-19739.421 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=4.050 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15863.475 grad(E)=0.828 E(BOND)=586.462 E(ANGL)=150.681 | | E(DIHE)=1658.249 E(IMPR)=55.313 E(VDW )=1420.981 E(ELEC)=-19739.465 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=4.050 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-15864.452 grad(E)=0.686 E(BOND)=586.640 E(ANGL)=150.711 | | E(DIHE)=1658.270 E(IMPR)=55.161 E(VDW )=1421.806 E(ELEC)=-19741.349 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=4.051 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-15864.589 grad(E)=0.957 E(BOND)=586.831 E(ANGL)=150.844 | | E(DIHE)=1658.282 E(IMPR)=55.244 E(VDW )=1422.261 E(ELEC)=-19742.364 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=4.051 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-15865.192 grad(E)=1.351 E(BOND)=587.638 E(ANGL)=151.233 | | E(DIHE)=1658.224 E(IMPR)=55.381 E(VDW )=1423.608 E(ELEC)=-19745.584 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=4.048 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15865.352 grad(E)=0.876 E(BOND)=587.336 E(ANGL)=151.051 | | E(DIHE)=1658.241 E(IMPR)=55.104 E(VDW )=1423.179 E(ELEC)=-19744.572 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=4.049 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-15866.230 grad(E)=0.684 E(BOND)=587.685 E(ANGL)=151.125 | | E(DIHE)=1658.142 E(IMPR)=55.060 E(VDW )=1423.978 E(ELEC)=-19746.518 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=4.043 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15866.375 grad(E)=0.960 E(BOND)=587.984 E(ANGL)=151.281 | | E(DIHE)=1658.083 E(IMPR)=55.208 E(VDW )=1424.471 E(ELEC)=-19747.694 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=4.039 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-15867.357 grad(E)=1.009 E(BOND)=588.614 E(ANGL)=151.265 | | E(DIHE)=1657.981 E(IMPR)=55.390 E(VDW )=1425.818 E(ELEC)=-19750.702 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=4.022 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15867.359 grad(E)=0.968 E(BOND)=588.583 E(ANGL)=151.258 | | E(DIHE)=1657.985 E(IMPR)=55.358 E(VDW )=1425.764 E(ELEC)=-19750.584 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=4.022 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-15868.404 grad(E)=0.731 E(BOND)=589.176 E(ANGL)=151.099 | | E(DIHE)=1657.923 E(IMPR)=55.324 E(VDW )=1427.098 E(ELEC)=-19753.295 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=4.003 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15868.408 grad(E)=0.778 E(BOND)=589.231 E(ANGL)=151.108 | | E(DIHE)=1657.919 E(IMPR)=55.351 E(VDW )=1427.189 E(ELEC)=-19753.477 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=4.002 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-15869.215 grad(E)=0.773 E(BOND)=589.534 E(ANGL)=151.024 | | E(DIHE)=1657.860 E(IMPR)=55.476 E(VDW )=1428.031 E(ELEC)=-19755.405 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.992 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15869.248 grad(E)=0.942 E(BOND)=589.640 E(ANGL)=151.043 | | E(DIHE)=1657.846 E(IMPR)=55.597 E(VDW )=1428.240 E(ELEC)=-19755.876 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.989 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-15870.146 grad(E)=0.775 E(BOND)=590.215 E(ANGL)=151.133 | | E(DIHE)=1657.772 E(IMPR)=55.553 E(VDW )=1429.387 E(ELEC)=-19758.458 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=3.978 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15870.151 grad(E)=0.831 E(BOND)=590.271 E(ANGL)=151.154 | | E(DIHE)=1657.767 E(IMPR)=55.585 E(VDW )=1429.474 E(ELEC)=-19758.652 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=3.977 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-15871.067 grad(E)=0.576 E(BOND)=590.712 E(ANGL)=151.319 | | E(DIHE)=1657.761 E(IMPR)=55.428 E(VDW )=1430.513 E(ELEC)=-19761.041 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=3.967 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-15871.165 grad(E)=0.746 E(BOND)=590.991 E(ANGL)=151.493 | | E(DIHE)=1657.761 E(IMPR)=55.484 E(VDW )=1430.991 E(ELEC)=-19762.121 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.963 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15871.970 grad(E)=1.015 E(BOND)=591.285 E(ANGL)=151.770 | | E(DIHE)=1657.716 E(IMPR)=55.581 E(VDW )=1432.332 E(ELEC)=-19764.884 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=3.952 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15871.970 grad(E)=0.999 E(BOND)=591.278 E(ANGL)=151.762 | | E(DIHE)=1657.716 E(IMPR)=55.573 E(VDW )=1432.311 E(ELEC)=-19764.841 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=3.953 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-15872.832 grad(E)=0.820 E(BOND)=591.452 E(ANGL)=152.005 | | E(DIHE)=1657.643 E(IMPR)=55.428 E(VDW )=1433.674 E(ELEC)=-19767.260 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=3.942 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15872.837 grad(E)=0.880 E(BOND)=591.476 E(ANGL)=152.037 | | E(DIHE)=1657.638 E(IMPR)=55.453 E(VDW )=1433.780 E(ELEC)=-19767.445 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=3.941 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-15873.856 grad(E)=0.606 E(BOND)=591.128 E(ANGL)=152.020 | | E(DIHE)=1657.585 E(IMPR)=55.299 E(VDW )=1434.909 E(ELEC)=-19769.012 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=3.934 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15874.251 grad(E)=0.820 E(BOND)=590.979 E(ANGL)=152.293 | | E(DIHE)=1657.530 E(IMPR)=55.307 E(VDW )=1436.200 E(ELEC)=-19770.765 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=3.927 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15875.262 grad(E)=1.212 E(BOND)=590.200 E(ANGL)=151.805 | | E(DIHE)=1657.401 E(IMPR)=55.622 E(VDW )=1438.371 E(ELEC)=-19772.851 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=3.910 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15875.295 grad(E)=1.021 E(BOND)=590.276 E(ANGL)=151.821 | | E(DIHE)=1657.419 E(IMPR)=55.493 E(VDW )=1438.037 E(ELEC)=-19772.535 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-15875.865 grad(E)=1.248 E(BOND)=589.774 E(ANGL)=151.679 | | E(DIHE)=1657.296 E(IMPR)=55.677 E(VDW )=1439.909 E(ELEC)=-19774.386 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=3.897 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15876.013 grad(E)=0.797 E(BOND)=589.881 E(ANGL)=151.666 | | E(DIHE)=1657.334 E(IMPR)=55.408 E(VDW )=1439.320 E(ELEC)=-19773.809 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=3.902 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-15876.708 grad(E)=0.573 E(BOND)=589.580 E(ANGL)=151.680 | | E(DIHE)=1657.292 E(IMPR)=55.341 E(VDW )=1440.087 E(ELEC)=-19774.874 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=3.896 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15877.091 grad(E)=0.792 E(BOND)=589.338 E(ANGL)=151.934 | | E(DIHE)=1657.234 E(IMPR)=55.432 E(VDW )=1441.234 E(ELEC)=-19776.443 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=3.888 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15878.110 grad(E)=1.056 E(BOND)=589.340 E(ANGL)=152.291 | | E(DIHE)=1657.126 E(IMPR)=55.539 E(VDW )=1443.104 E(ELEC)=-19779.671 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=3.876 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15878.112 grad(E)=1.009 E(BOND)=589.330 E(ANGL)=152.263 | | E(DIHE)=1657.131 E(IMPR)=55.510 E(VDW )=1443.021 E(ELEC)=-19779.529 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=3.876 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-15879.090 grad(E)=0.939 E(BOND)=589.563 E(ANGL)=152.552 | | E(DIHE)=1656.957 E(IMPR)=55.524 E(VDW )=1444.813 E(ELEC)=-19782.651 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=3.870 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15879.092 grad(E)=0.900 E(BOND)=589.546 E(ANGL)=152.531 | | E(DIHE)=1656.964 E(IMPR)=55.500 E(VDW )=1444.739 E(ELEC)=-19782.524 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=3.870 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-15880.155 grad(E)=0.711 E(BOND)=589.659 E(ANGL)=152.303 | | E(DIHE)=1656.891 E(IMPR)=55.469 E(VDW )=1446.029 E(ELEC)=-19784.664 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=3.872 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15880.310 grad(E)=0.986 E(BOND)=589.826 E(ANGL)=152.305 | | E(DIHE)=1656.852 E(IMPR)=55.643 E(VDW )=1446.755 E(ELEC)=-19785.853 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=3.873 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15881.464 grad(E)=1.148 E(BOND)=589.947 E(ANGL)=152.124 | | E(DIHE)=1656.845 E(IMPR)=55.775 E(VDW )=1448.702 E(ELEC)=-19789.037 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=3.888 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15881.467 grad(E)=1.089 E(BOND)=589.930 E(ANGL)=152.121 | | E(DIHE)=1656.845 E(IMPR)=55.731 E(VDW )=1448.601 E(ELEC)=-19788.875 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=3.887 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-15882.915 grad(E)=0.810 E(BOND)=590.010 E(ANGL)=151.967 | | E(DIHE)=1656.801 E(IMPR)=55.522 E(VDW )=1450.468 E(ELEC)=-19791.882 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=3.906 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15883.013 grad(E)=1.019 E(BOND)=590.133 E(ANGL)=152.023 | | E(DIHE)=1656.788 E(IMPR)=55.623 E(VDW )=1451.107 E(ELEC)=-19792.894 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=3.913 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15884.393 grad(E)=1.242 E(BOND)=590.572 E(ANGL)=151.824 | | E(DIHE)=1656.655 E(IMPR)=55.736 E(VDW )=1453.342 E(ELEC)=-19796.754 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=3.937 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15884.393 grad(E)=1.266 E(BOND)=590.586 E(ANGL)=151.826 | | E(DIHE)=1656.652 E(IMPR)=55.753 E(VDW )=1453.386 E(ELEC)=-19796.829 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=3.938 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-15885.699 grad(E)=1.099 E(BOND)=591.392 E(ANGL)=151.970 | | E(DIHE)=1656.545 E(IMPR)=55.649 E(VDW )=1455.613 E(ELEC)=-19801.129 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=3.962 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15885.703 grad(E)=1.041 E(BOND)=591.337 E(ANGL)=151.949 | | E(DIHE)=1656.550 E(IMPR)=55.611 E(VDW )=1455.497 E(ELEC)=-19800.908 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=3.960 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-15887.038 grad(E)=0.734 E(BOND)=591.786 E(ANGL)=151.892 | | E(DIHE)=1656.529 E(IMPR)=55.500 E(VDW )=1456.872 E(ELEC)=-19803.896 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=3.974 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-15887.498 grad(E)=1.033 E(BOND)=592.501 E(ANGL)=152.149 | | E(DIHE)=1656.511 E(IMPR)=55.695 E(VDW )=1458.310 E(ELEC)=-19806.962 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=3.988 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15888.539 grad(E)=1.692 E(BOND)=593.757 E(ANGL)=152.025 | | E(DIHE)=1656.393 E(IMPR)=56.311 E(VDW )=1461.116 E(ELEC)=-19812.458 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=4.010 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-15888.751 grad(E)=1.161 E(BOND)=593.296 E(ANGL)=151.953 | | E(DIHE)=1656.426 E(IMPR)=55.831 E(VDW )=1460.288 E(ELEC)=-19810.855 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=4.003 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-15890.103 grad(E)=0.904 E(BOND)=593.824 E(ANGL)=151.878 | | E(DIHE)=1656.330 E(IMPR)=55.719 E(VDW )=1462.211 E(ELEC)=-19814.378 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15890.111 grad(E)=0.976 E(BOND)=593.893 E(ANGL)=151.899 | | E(DIHE)=1656.323 E(IMPR)=55.762 E(VDW )=1462.377 E(ELEC)=-19814.678 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=4.020 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-15891.466 grad(E)=0.734 E(BOND)=593.703 E(ANGL)=151.742 | | E(DIHE)=1656.281 E(IMPR)=55.540 E(VDW )=1463.797 E(ELEC)=-19816.848 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=4.033 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-15891.735 grad(E)=1.040 E(BOND)=593.746 E(ANGL)=151.840 | | E(DIHE)=1656.255 E(IMPR)=55.652 E(VDW )=1464.788 E(ELEC)=-19818.340 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=4.042 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15892.817 grad(E)=1.622 E(BOND)=593.343 E(ANGL)=151.792 | | E(DIHE)=1656.224 E(IMPR)=55.891 E(VDW )=1467.269 E(ELEC)=-19821.673 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=4.061 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15892.953 grad(E)=1.188 E(BOND)=593.363 E(ANGL)=151.723 | | E(DIHE)=1656.231 E(IMPR)=55.594 E(VDW )=1466.640 E(ELEC)=-19820.838 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=4.056 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-15894.218 grad(E)=0.962 E(BOND)=592.889 E(ANGL)=151.783 | | E(DIHE)=1656.210 E(IMPR)=55.469 E(VDW )=1468.536 E(ELEC)=-19823.446 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.068 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15894.220 grad(E)=1.000 E(BOND)=592.880 E(ANGL)=151.796 | | E(DIHE)=1656.210 E(IMPR)=55.491 E(VDW )=1468.615 E(ELEC)=-19823.553 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.068 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-15895.599 grad(E)=0.715 E(BOND)=592.546 E(ANGL)=151.542 | | E(DIHE)=1656.160 E(IMPR)=55.419 E(VDW )=1470.016 E(ELEC)=-19825.626 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=4.070 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15896.137 grad(E)=1.023 E(BOND)=592.475 E(ANGL)=151.618 | | E(DIHE)=1656.108 E(IMPR)=55.654 E(VDW )=1471.630 E(ELEC)=-19827.970 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.072 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15897.666 grad(E)=1.563 E(BOND)=592.097 E(ANGL)=151.907 | | E(DIHE)=1655.944 E(IMPR)=56.058 E(VDW )=1474.682 E(ELEC)=-19832.719 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=4.071 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15897.732 grad(E)=1.288 E(BOND)=592.084 E(ANGL)=151.772 | | E(DIHE)=1655.971 E(IMPR)=55.839 E(VDW )=1474.158 E(ELEC)=-19831.916 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=4.071 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-15898.908 grad(E)=1.357 E(BOND)=591.991 E(ANGL)=152.317 | | E(DIHE)=1655.786 E(IMPR)=55.724 E(VDW )=1476.785 E(ELEC)=-19835.879 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=4.069 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15898.995 grad(E)=1.042 E(BOND)=591.952 E(ANGL)=152.145 | | E(DIHE)=1655.823 E(IMPR)=55.542 E(VDW )=1476.231 E(ELEC)=-19835.053 | | E(HARM)=0.000 E(CDIH)=0.296 E(NOE )=4.069 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-15900.225 grad(E)=0.765 E(BOND)=591.749 E(ANGL)=151.922 | | E(DIHE)=1655.730 E(IMPR)=55.403 E(VDW )=1477.565 E(ELEC)=-19836.947 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=4.065 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-15900.612 grad(E)=1.115 E(BOND)=591.773 E(ANGL)=151.959 | | E(DIHE)=1655.644 E(IMPR)=55.570 E(VDW )=1478.868 E(ELEC)=-19838.765 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=4.061 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-206 -TIP3-H1 " only 1.46 A apart NBONDS: found 657149 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15901.683 grad(E)=1.501 E(BOND)=591.679 E(ANGL)=151.905 | | E(DIHE)=1655.536 E(IMPR)=55.906 E(VDW )=1481.412 E(ELEC)=-19842.422 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=4.041 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15901.821 grad(E)=1.087 E(BOND)=591.639 E(ANGL)=151.849 | | E(DIHE)=1655.562 E(IMPR)=55.555 E(VDW )=1480.759 E(ELEC)=-19841.497 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=4.046 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-15903.278 grad(E)=0.825 E(BOND)=591.577 E(ANGL)=151.756 | | E(DIHE)=1655.488 E(IMPR)=55.443 E(VDW )=1482.518 E(ELEC)=-19844.343 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=4.025 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15903.389 grad(E)=1.052 E(BOND)=591.668 E(ANGL)=151.856 | | E(DIHE)=1655.463 E(IMPR)=55.558 E(VDW )=1483.169 E(ELEC)=-19845.376 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=4.017 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15904.647 grad(E)=1.364 E(BOND)=592.250 E(ANGL)=151.734 | | E(DIHE)=1655.348 E(IMPR)=55.873 E(VDW )=1485.413 E(ELEC)=-19849.509 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.987 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15904.673 grad(E)=1.187 E(BOND)=592.144 E(ANGL)=151.717 | | E(DIHE)=1655.362 E(IMPR)=55.722 E(VDW )=1485.128 E(ELEC)=-19848.994 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.991 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-15906.231 grad(E)=0.815 E(BOND)=592.997 E(ANGL)=151.668 | | E(DIHE)=1655.231 E(IMPR)=55.379 E(VDW )=1487.162 E(ELEC)=-19852.894 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.967 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15906.305 grad(E)=0.983 E(BOND)=593.315 E(ANGL)=151.754 | | E(DIHE)=1655.197 E(IMPR)=55.435 E(VDW )=1487.728 E(ELEC)=-19853.954 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=3.961 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-15907.828 grad(E)=0.688 E(BOND)=593.914 E(ANGL)=151.674 | | E(DIHE)=1655.181 E(IMPR)=55.243 E(VDW )=1489.545 E(ELEC)=-19857.578 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=3.943 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15908.055 grad(E)=0.920 E(BOND)=594.459 E(ANGL)=151.870 | | E(DIHE)=1655.174 E(IMPR)=55.288 E(VDW )=1490.599 E(ELEC)=-19859.625 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=3.933 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15909.007 grad(E)=1.706 E(BOND)=595.073 E(ANGL)=151.899 | | E(DIHE)=1655.103 E(IMPR)=55.785 E(VDW )=1493.062 E(ELEC)=-19864.085 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.917 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-15909.166 grad(E)=1.213 E(BOND)=594.826 E(ANGL)=151.805 | | E(DIHE)=1655.122 E(IMPR)=55.406 E(VDW )=1492.372 E(ELEC)=-19862.859 | | E(HARM)=0.000 E(CDIH)=0.241 E(NOE )=3.921 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-15910.359 grad(E)=0.892 E(BOND)=595.160 E(ANGL)=151.799 | | E(DIHE)=1655.062 E(IMPR)=55.122 E(VDW )=1494.150 E(ELEC)=-19865.798 | | E(HARM)=0.000 E(CDIH)=0.235 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15910.366 grad(E)=0.958 E(BOND)=595.204 E(ANGL)=151.818 | | E(DIHE)=1655.057 E(IMPR)=55.148 E(VDW )=1494.294 E(ELEC)=-19866.033 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-15911.529 grad(E)=0.678 E(BOND)=595.109 E(ANGL)=151.434 | | E(DIHE)=1655.025 E(IMPR)=54.986 E(VDW )=1495.518 E(ELEC)=-19867.739 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=3.909 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-15912.045 grad(E)=0.943 E(BOND)=595.271 E(ANGL)=151.281 | | E(DIHE)=1654.990 E(IMPR)=55.063 E(VDW )=1497.090 E(ELEC)=-19869.871 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=3.907 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-15913.229 grad(E)=1.419 E(BOND)=594.820 E(ANGL)=151.533 | | E(DIHE)=1654.817 E(IMPR)=55.257 E(VDW )=1499.863 E(ELEC)=-19873.666 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=3.922 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15913.323 grad(E)=1.100 E(BOND)=594.839 E(ANGL)=151.394 | | E(DIHE)=1654.853 E(IMPR)=55.045 E(VDW )=1499.259 E(ELEC)=-19872.856 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=3.919 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-15914.308 grad(E)=1.179 E(BOND)=594.580 E(ANGL)=151.696 | | E(DIHE)=1654.732 E(IMPR)=54.943 E(VDW )=1501.455 E(ELEC)=-19875.885 | | E(HARM)=0.000 E(CDIH)=0.232 E(NOE )=3.940 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15914.362 grad(E)=0.937 E(BOND)=594.586 E(ANGL)=151.594 | | E(DIHE)=1654.754 E(IMPR)=54.819 E(VDW )=1501.038 E(ELEC)=-19875.319 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=3.936 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-15915.458 grad(E)=0.687 E(BOND)=594.318 E(ANGL)=151.542 | | E(DIHE)=1654.720 E(IMPR)=54.617 E(VDW )=1502.279 E(ELEC)=-19877.120 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=3.952 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-15915.748 grad(E)=0.988 E(BOND)=594.262 E(ANGL)=151.689 | | E(DIHE)=1654.693 E(IMPR)=54.694 E(VDW )=1503.349 E(ELEC)=-19878.640 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.966 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15916.790 grad(E)=1.455 E(BOND)=593.808 E(ANGL)=151.784 | | E(DIHE)=1654.646 E(IMPR)=54.924 E(VDW )=1505.652 E(ELEC)=-19881.838 | | E(HARM)=0.000 E(CDIH)=0.235 E(NOE )=3.998 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15916.858 grad(E)=1.151 E(BOND)=593.849 E(ANGL)=151.710 | | E(DIHE)=1654.655 E(IMPR)=54.716 E(VDW )=1505.187 E(ELEC)=-19881.202 | | E(HARM)=0.000 E(CDIH)=0.235 E(NOE )=3.992 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-15918.193 grad(E)=0.822 E(BOND)=593.544 E(ANGL)=151.537 | | E(DIHE)=1654.618 E(IMPR)=54.464 E(VDW )=1506.997 E(ELEC)=-19883.599 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=4.016 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15918.250 grad(E)=0.990 E(BOND)=593.532 E(ANGL)=151.569 | | E(DIHE)=1654.610 E(IMPR)=54.531 E(VDW )=1507.465 E(ELEC)=-19884.207 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=4.022 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-15919.533 grad(E)=0.821 E(BOND)=593.165 E(ANGL)=151.398 | | E(DIHE)=1654.526 E(IMPR)=54.382 E(VDW )=1509.115 E(ELEC)=-19886.388 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=4.046 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15919.623 grad(E)=1.049 E(BOND)=593.121 E(ANGL)=151.434 | | E(DIHE)=1654.497 E(IMPR)=54.493 E(VDW )=1509.695 E(ELEC)=-19887.141 | | E(HARM)=0.000 E(CDIH)=0.223 E(NOE )=4.055 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15920.687 grad(E)=1.266 E(BOND)=593.092 E(ANGL)=151.288 | | E(DIHE)=1654.367 E(IMPR)=54.564 E(VDW )=1511.820 E(ELEC)=-19890.126 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=4.083 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15920.744 grad(E)=1.015 E(BOND)=593.053 E(ANGL)=151.267 | | E(DIHE)=1654.390 E(IMPR)=54.398 E(VDW )=1511.423 E(ELEC)=-19889.576 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=4.078 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-15922.024 grad(E)=0.847 E(BOND)=593.228 E(ANGL)=151.126 | | E(DIHE)=1654.384 E(IMPR)=54.196 E(VDW )=1512.900 E(ELEC)=-19892.179 | | E(HARM)=0.000 E(CDIH)=0.228 E(NOE )=4.093 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15922.091 grad(E)=1.050 E(BOND)=593.351 E(ANGL)=151.164 | | E(DIHE)=1654.383 E(IMPR)=54.278 E(VDW )=1513.331 E(ELEC)=-19892.924 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=4.098 | ------------------------------------------------------------------------------- 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 5439 SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5439 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_2.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_2_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_2.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_2.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5679 exclusions and 4748 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-407.401 grad(E)=2.529 E(BOND)=70.552 E(ANGL)=108.762 | | E(DIHE)=551.461 E(IMPR)=54.278 E(VDW )=-512.754 E(ELEC)=-684.025 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=4.098 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-407.401 grad(E)=2.529 E(BOND)=70.552 E(ANGL)=108.762 | | E(DIHE)=551.461 E(IMPR)=54.278 E(VDW )=-512.754 E(ELEC)=-684.025 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=4.098 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.515176E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 39.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 148 overall scale = 200.0000 Number of dihedral angle restraints= 148 Number of violations greater than 0.000: 14 RMS deviation= 0.159 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.159285 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 14.0000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.611947E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.459 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.458555 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 15 RMS deviation= 1.213 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21324 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1012 RMS deviation= 42.428 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.4285 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5439 atoms have been selected out of 5439 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1857 atoms have been selected out of 5439 ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_2.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_2_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3582 atoms have been selected out of 5439 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 = 14514480 current use = 0 bytes HEAP: maximum overhead = 3552 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14514480 bytes Maximum dynamic memory overhead: 3552 bytes Program started at: 14:15:42 on 22-Jan-2010 Program stopped at: 14:19:38 on 22-Jan-2010 CPU time used: 235.4552 seconds ============================================================