============================================================ | | | 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 = 521306047 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.521306E+09 (real) CNSsolve>evaluate ($count = 10 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 10.0000 (real) CNSsolve>evaluate ($strucfile = "sgr4_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "sgr4_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6 EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve> PROLSQ|CONTACT *} CNSsolve>evaluate ($heatingc = "200") EVALUATE: symbol $HEATINGC set to "200" (string) CNSsolve>evaluate ($hotcycle = "1000") EVALUATE: symbol $HOTCYCLE set to "1000" (string) CNSsolve>evaluate ($coolcycl = "100") EVALUATE: symbol $COOLCYCL set to "100" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve> CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveHbond = "no") EVALUATE: symbol $HAVEHBOND set to "no" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "sgr4_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "sgr4_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "sgr4_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "sgr4_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "sgr4_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "sgr4_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "sgr4_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "sgr4_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "sgr4_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know -- *} CNSsolve>{* -- what you are doing ....... -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:topallhdg5.3.pro ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@TOPOWAT:topallhdg5.3.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> @@TOPOWAT:ion.top RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 %RTFRDR-ERR: duplicate (P-)RESIdue name CO RTFRDR>end CNSsolve> CNSsolve>! read coordinate and copy to reference coordinate set CNSsolve> CNSsolve>! the water refinement uses a full Lenard-Jones potential: CNSsolve>evaluate ($par_nonbonded = $miparm) CNSsolve>!!evaluate ($par_nonbonded = $toppar.par_nonbonded) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:parallhdg5.3.pro PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> remark Using PARAM19 choice (RTT) PARRDR> set echo off message off end PARRDR> @@TOPOWAT:ion.param PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> nbonds {* load a few defaults, main load is done below *} NBDSET> nbxmod=5 tolerance 0.5 wmin=1.5 NBDSET> end PARRDR>end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve>{* -- adjust NBONds depending on param being used -- *} CNSsolve>{* CNSsolve> -- depending on the choice of paramaters to be used here the CNSsolve> -- most advised selection for nonbonded parameters is done. CNSsolve>*} CNSsolve> if ( $miparm = "OPLSX" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 atom cdiel shift CNSsolve> repel=0.0 tolerance 0.5 CNSsolve> eps=1.0 e14fac=0.4 inhibit 0.25 CNSsolve> end CNSsolve> end {* this to end parameter *} CNSsolve> {---------------- PROLSQ ---------------------} CNSsolve> elseif ( $miparm = "PROLSQ" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then CNSsolve> parameter PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 NBDSET> nbxmod=5 atom cdiel shift NBDSET> repel=0.0 tolerance 0.5 NBDSET> end PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=0.8 tolerance 0.5 CNSsolve> rexponent=2 irexponent=2 rconst=5.0 CNSsolve> end CNSsolve> end CNSsolve> {---------------- CONTACT -----------------} CNSsolve> elseif ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve>{* before it was a cycle, now it is done only once *} CNSsolve> CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 200000) NBOND= 0(MAXB= 200000) -> NTHETA= 0(MAXT= 400000) NGRP= 0(MAXGRP= 200000) -> NPHI= 0(MAXP= 400000) NIMPHI= 0(MAXIMP= 200000) -> NNB= 0(MAXNB= 200000) CNSsolve> structure @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/SgR46/cns/calc24_hb/sgr4_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:22-Jan-2010 14:14:09 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "yes") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> patch CISP PATCH> reference=NIL=(resid 42) PATCH> end Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* -- Apply possible HISD peptide patches -- *} CNSsolve> if ( $HaveHisd = "yes" ) then CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* -- Apply possible HISE peptide patches -- *} CNSsolve> if ( $HaveHise = "yes" ) then CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} CNSsolve> if ( $HaveDisu = "yes" ) then CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve> coor init end CNSsolve> coor @@$pdbfile COOR>REMARK FILENAME="/farm/data/gliu/projects/SgR46/cns/calc24_hb/cnsPDB/sa_cns_1" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:22-Jan-2010 14:14:54 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 -3.284 -0.822 -0.650 1.00 4.50 COOR>ATOM 2 CB MET 1 -1.929 -2.179 -1.614 1.00 32.14 CNSsolve> do (refx = x) (all) CNSsolve> do (refy = y) (all) CNSsolve> do (refz = z) (all) CNSsolve> CNSsolve> ! generate water layer CNSsolve> do (segid = "PROT") (segid " ") CNSsolve> @TOPOWAT:generate_water.cns CNSsolve>!$Revision: 2.2 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: generate_water.cns,v $ CNSsolve> CNSsolve>! generate_water.cns CNSsolve>! soaks a protein structure in a layer of water CNSsolve>! can be applied iteratively (using dyncount > 1) CNSsolve>! CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>eval ($boxlength = 18.856) ! length of Brooks' water box CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 1.450000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -38.106000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 21.548000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -20.404000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 4.285000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -46.629000 CNSsolve>evaluate ($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 $XTRANS set to -57.9340 (real) CNSsolve>while ($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 $XTRANS set to -39.0780 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2320 (real) CNSsolve> while ($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 $YTRANS set to -21.3760 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -39.078000 -21.376000 -47.601000 ) COOR: selected 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: 13 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 $thickness) SELRPN: 174 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1944(MAXA= 200000) NBOND= 1942(MAXB= 200000) -> NTHETA= 3425(MAXT= 400000) NGRP= 147(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 1944 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2592(MAXA= 200000) NBOND= 2374(MAXB= 200000) -> NTHETA= 3641(MAXT= 400000) NGRP= 363(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2592 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2592 COOR: using atom subset. COOR: translation vector =( -39.078000 -21.376000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2592 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 2592 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2592 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 2592 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 585 atoms have been selected out of 2592 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2007(MAXA= 200000) NBOND= 1984(MAXB= 200000) -> NTHETA= 3446(MAXT= 400000) NGRP= 168(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 63 atoms have been selected out of 2007 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2655(MAXA= 200000) NBOND= 2416(MAXB= 200000) -> NTHETA= 3662(MAXT= 400000) NGRP= 384(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2655 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2655 COOR: using atom subset. COOR: translation vector =( -39.078000 -21.376000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2655 CNSsolve> ! all new water 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 2655 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2655 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 2655 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 2655 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2046(MAXA= 200000) NBOND= 2010(MAXB= 200000) -> NTHETA= 3459(MAXT= 400000) NGRP= 181(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 2046 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2694(MAXA= 200000) NBOND= 2442(MAXB= 200000) -> NTHETA= 3675(MAXT= 400000) NGRP= 397(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2694 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2694 COOR: using atom subset. COOR: translation vector =( -39.078000 -21.376000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2694 CNSsolve> ! all new water 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 2694 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2694 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2694 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2694 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2046(MAXA= 200000) NBOND= 2010(MAXB= 200000) -> NTHETA= 3459(MAXT= 400000) NGRP= 181(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2046 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.52000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2694(MAXA= 200000) NBOND= 2442(MAXB= 200000) -> NTHETA= 3675(MAXT= 400000) NGRP= 397(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2694 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2694 COOR: using atom subset. COOR: translation vector =( -39.078000 -2.520000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2694 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 2694 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2694 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 2694 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 2694 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2127(MAXA= 200000) NBOND= 2064(MAXB= 200000) -> NTHETA= 3486(MAXT= 400000) NGRP= 208(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 2127 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2775(MAXA= 200000) NBOND= 2496(MAXB= 200000) -> NTHETA= 3702(MAXT= 400000) NGRP= 424(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2775 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2775 COOR: using atom subset. COOR: translation vector =( -39.078000 -2.520000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2775 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 61 atoms have been selected out of 2775 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2775 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 89 atoms have been selected out of 2775 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 2775 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2325(MAXA= 200000) NBOND= 2196(MAXB= 200000) -> NTHETA= 3552(MAXT= 400000) NGRP= 274(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 2325 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2973(MAXA= 200000) NBOND= 2628(MAXB= 200000) -> NTHETA= 3768(MAXT= 400000) NGRP= 490(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2973 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2973 COOR: using atom subset. COOR: translation vector =( -39.078000 -2.520000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2973 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 35 atoms have been selected out of 2973 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2973 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 123 atoms have been selected out of 2973 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 2973 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2499(MAXA= 200000) NBOND= 2312(MAXB= 200000) -> NTHETA= 3610(MAXT= 400000) NGRP= 332(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 2499 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3147(MAXA= 200000) NBOND= 2744(MAXB= 200000) -> NTHETA= 3826(MAXT= 400000) NGRP= 548(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3147 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3147 COOR: using atom subset. COOR: translation vector =( -39.078000 -2.520000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3147 CNSsolve> ! all new water 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 3147 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3147 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3147 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3147 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2499(MAXA= 200000) NBOND= 2312(MAXB= 200000) -> NTHETA= 3610(MAXT= 400000) NGRP= 332(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2499 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.3360 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3147(MAXA= 200000) NBOND= 2744(MAXB= 200000) -> NTHETA= 3826(MAXT= 400000) NGRP= 548(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3147 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3147 COOR: using atom subset. COOR: translation vector =( -39.078000 16.336000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3147 CNSsolve> ! all new water 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 3147 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3147 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 3147 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 3147 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2529(MAXA= 200000) NBOND= 2332(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 342(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 2529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3177(MAXA= 200000) NBOND= 2764(MAXB= 200000) -> NTHETA= 3836(MAXT= 400000) NGRP= 558(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3177 COOR: using atom subset. COOR: translation vector =( -39.078000 16.336000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3177 CNSsolve> ! all new water 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 3177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 74 atoms have been selected out of 3177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 3177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2751(MAXA= 200000) NBOND= 2480(MAXB= 200000) -> NTHETA= 3694(MAXT= 400000) NGRP= 416(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 2751 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3399(MAXA= 200000) NBOND= 2912(MAXB= 200000) -> NTHETA= 3910(MAXT= 400000) NGRP= 632(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3399 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3399 COOR: using atom subset. COOR: translation vector =( -39.078000 16.336000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 15 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 163 atoms have been selected out of 3399 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 3399 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 2865 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3513(MAXA= 200000) NBOND= 2988(MAXB= 200000) -> NTHETA= 3948(MAXT= 400000) NGRP= 670(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3513 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3513 COOR: using atom subset. COOR: translation vector =( -39.078000 16.336000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3513 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2865 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.1920 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3513(MAXA= 200000) NBOND= 2988(MAXB= 200000) -> NTHETA= 3948(MAXT= 400000) NGRP= 670(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3513 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3513 COOR: using atom subset. COOR: translation vector =( -39.078000 35.192000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3513 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2865 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3513(MAXA= 200000) NBOND= 2988(MAXB= 200000) -> NTHETA= 3948(MAXT= 400000) NGRP= 670(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3513 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3513 COOR: using atom subset. COOR: translation vector =( -39.078000 35.192000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 3513 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3513 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2880(MAXA= 200000) NBOND= 2566(MAXB= 200000) -> NTHETA= 3737(MAXT= 400000) NGRP= 459(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2880 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3528(MAXA= 200000) NBOND= 2998(MAXB= 200000) -> NTHETA= 3953(MAXT= 400000) NGRP= 675(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3528 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3528 COOR: using atom subset. COOR: translation vector =( -39.078000 35.192000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3528 CNSsolve> ! all new water 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 3528 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3528 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3528 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3528 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2883(MAXA= 200000) NBOND= 2568(MAXB= 200000) -> NTHETA= 3738(MAXT= 400000) NGRP= 460(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2883 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3531(MAXA= 200000) NBOND= 3000(MAXB= 200000) -> NTHETA= 3954(MAXT= 400000) NGRP= 676(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3531 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3531 COOR: using atom subset. COOR: translation vector =( -39.078000 35.192000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3531 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3531 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2883(MAXA= 200000) NBOND= 2568(MAXB= 200000) -> NTHETA= 3738(MAXT= 400000) NGRP= 460(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2883 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($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 $XTRANS set to -20.2220 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2320 (real) CNSsolve> while ($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 $YTRANS set to -21.3760 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3531(MAXA= 200000) NBOND= 3000(MAXB= 200000) -> NTHETA= 3954(MAXT= 400000) NGRP= 676(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3531 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3531 COOR: using atom subset. COOR: translation vector =( -20.222000 -21.376000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 28 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 140 atoms have been selected out of 3531 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 3531 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3027(MAXA= 200000) NBOND= 2664(MAXB= 200000) -> NTHETA= 3786(MAXT= 400000) NGRP= 508(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 3027 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3675(MAXA= 200000) NBOND= 3096(MAXB= 200000) -> NTHETA= 4002(MAXT= 400000) NGRP= 724(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3675 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3675 COOR: using atom subset. COOR: translation vector =( -20.222000 -21.376000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3675 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 18 atoms have been selected out of 3675 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3675 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 140 atoms have been selected out of 3675 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 3675 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3201(MAXA= 200000) NBOND= 2780(MAXB= 200000) -> NTHETA= 3844(MAXT= 400000) NGRP= 566(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3201 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3849(MAXA= 200000) NBOND= 3212(MAXB= 200000) -> NTHETA= 4060(MAXT= 400000) NGRP= 782(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3849 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3849 COOR: using atom subset. COOR: translation vector =( -20.222000 -21.376000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3849 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 50 atoms have been selected out of 3849 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3849 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 105 atoms have been selected out of 3849 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 3849 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3384(MAXA= 200000) NBOND= 2902(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 627(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3384 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4032 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4032 COOR: using atom subset. COOR: translation vector =( -20.222000 -21.376000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4032 CNSsolve> ! all new water 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 4032 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4032 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 4032 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 4032 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3426(MAXA= 200000) NBOND= 2930(MAXB= 200000) -> NTHETA= 3919(MAXT= 400000) NGRP= 641(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 3426 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.52000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4074(MAXA= 200000) NBOND= 3362(MAXB= 200000) -> NTHETA= 4135(MAXT= 400000) NGRP= 857(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4074 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4074 COOR: using atom subset. COOR: translation vector =( -20.222000 -2.520000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4074 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 49 atoms have been selected out of 4074 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4074 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 100 atoms have been selected out of 4074 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 4074 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3627(MAXA= 200000) NBOND= 3064(MAXB= 200000) -> NTHETA= 3986(MAXT= 400000) NGRP= 708(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 3627 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4275(MAXA= 200000) NBOND= 3496(MAXB= 200000) -> NTHETA= 4202(MAXT= 400000) NGRP= 924(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4275 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4275 COOR: using atom subset. COOR: translation vector =( -20.222000 -2.520000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4275 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 171 atoms have been selected out of 4275 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4275 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 4 atoms have been selected out of 4275 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 4275 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3750(MAXA= 200000) NBOND= 3146(MAXB= 200000) -> NTHETA= 4027(MAXT= 400000) NGRP= 749(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 3750 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4398(MAXA= 200000) NBOND= 3578(MAXB= 200000) -> NTHETA= 4243(MAXT= 400000) NGRP= 965(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4398 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4398 COOR: using atom subset. COOR: translation vector =( -20.222000 -2.520000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4398 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 186 atoms have been selected out of 4398 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4398 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4398 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 4398 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3840(MAXA= 200000) NBOND= 3206(MAXB= 200000) -> NTHETA= 4057(MAXT= 400000) NGRP= 779(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 3840 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4488(MAXA= 200000) NBOND= 3638(MAXB= 200000) -> NTHETA= 4273(MAXT= 400000) NGRP= 995(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4488 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4488 COOR: using atom subset. COOR: translation vector =( -20.222000 -2.520000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4488 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 4488 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4488 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 163 atoms have been selected out of 4488 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 4488 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3975(MAXA= 200000) NBOND= 3296(MAXB= 200000) -> NTHETA= 4102(MAXT= 400000) NGRP= 824(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 3975 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.3360 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4623(MAXA= 200000) NBOND= 3728(MAXB= 200000) -> NTHETA= 4318(MAXT= 400000) NGRP= 1040(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4623 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4623 COOR: using atom subset. COOR: translation vector =( -20.222000 16.336000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4623 CNSsolve> ! all new water 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 4623 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4623 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 4623 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 4623 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4029(MAXA= 200000) NBOND= 3332(MAXB= 200000) -> NTHETA= 4120(MAXT= 400000) NGRP= 842(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 4029 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4677 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4677 COOR: using atom subset. COOR: translation vector =( -20.222000 16.336000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4677 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 121 atoms have been selected out of 4677 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4677 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 24 atoms have been selected out of 4677 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 4677 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4242(MAXA= 200000) NBOND= 3474(MAXB= 200000) -> NTHETA= 4191(MAXT= 400000) NGRP= 913(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 4242 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4890(MAXA= 200000) NBOND= 3906(MAXB= 200000) -> NTHETA= 4407(MAXT= 400000) NGRP= 1129(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4890 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4890 COOR: using atom subset. COOR: translation vector =( -20.222000 16.336000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4890 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 55 atoms have been selected out of 4890 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4890 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 86 atoms have been selected out of 4890 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 423 atoms have been selected out of 4890 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4467(MAXA= 200000) NBOND= 3624(MAXB= 200000) -> NTHETA= 4266(MAXT= 400000) NGRP= 988(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 225 atoms have been selected out of 4467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5115(MAXA= 200000) NBOND= 4056(MAXB= 200000) -> NTHETA= 4482(MAXT= 400000) NGRP= 1204(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5115 COOR: using atom subset. COOR: translation vector =( -20.222000 16.336000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5115 CNSsolve> ! all new water 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 5115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5115 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4467(MAXA= 200000) NBOND= 3624(MAXB= 200000) -> NTHETA= 4266(MAXT= 400000) NGRP= 988(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.1920 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5115(MAXA= 200000) NBOND= 4056(MAXB= 200000) -> NTHETA= 4482(MAXT= 400000) NGRP= 1204(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5115 COOR: using atom subset. COOR: translation vector =( -20.222000 35.192000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5115 CNSsolve> ! all new water 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 5115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5115 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4467(MAXA= 200000) NBOND= 3624(MAXB= 200000) -> NTHETA= 4266(MAXT= 400000) NGRP= 988(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5115(MAXA= 200000) NBOND= 4056(MAXB= 200000) -> NTHETA= 4482(MAXT= 400000) NGRP= 1204(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5115 COOR: using atom subset. COOR: translation vector =( -20.222000 35.192000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5115 CNSsolve> ! all new water 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 5115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 5115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5115 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4491(MAXA= 200000) NBOND= 3640(MAXB= 200000) -> NTHETA= 4274(MAXT= 400000) NGRP= 996(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4491 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5139(MAXA= 200000) NBOND= 4072(MAXB= 200000) -> NTHETA= 4490(MAXT= 400000) NGRP= 1212(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5139 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5139 COOR: using atom subset. COOR: translation vector =( -20.222000 35.192000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> ! all new water 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 5139 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5139 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4491(MAXA= 200000) NBOND= 3640(MAXB= 200000) -> NTHETA= 4274(MAXT= 400000) NGRP= 996(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4491 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5139(MAXA= 200000) NBOND= 4072(MAXB= 200000) -> NTHETA= 4490(MAXT= 400000) NGRP= 1212(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5139 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5139 COOR: using atom subset. COOR: translation vector =( -20.222000 35.192000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> ! all new water 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 5139 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5139 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4491(MAXA= 200000) NBOND= 3640(MAXB= 200000) -> NTHETA= 4274(MAXT= 400000) NGRP= 996(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4491 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -1.36600 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2320 (real) CNSsolve> while ($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 $YTRANS set to -21.3760 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5139(MAXA= 200000) NBOND= 4072(MAXB= 200000) -> NTHETA= 4490(MAXT= 400000) NGRP= 1212(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5139 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5139 COOR: using atom subset. COOR: translation vector =( -1.366000 -21.376000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> ! all new water 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 5139 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5139 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4491(MAXA= 200000) NBOND= 3640(MAXB= 200000) -> NTHETA= 4274(MAXT= 400000) NGRP= 996(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4491 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5139(MAXA= 200000) NBOND= 4072(MAXB= 200000) -> NTHETA= 4490(MAXT= 400000) NGRP= 1212(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5139 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5139 COOR: using atom subset. COOR: translation vector =( -1.366000 -21.376000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5139 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 5139 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 5139 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4548(MAXA= 200000) NBOND= 3678(MAXB= 200000) -> NTHETA= 4293(MAXT= 400000) NGRP= 1015(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 4548 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5196(MAXA= 200000) NBOND= 4110(MAXB= 200000) -> NTHETA= 4509(MAXT= 400000) NGRP= 1231(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5196 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5196 COOR: using atom subset. COOR: translation vector =( -1.366000 -21.376000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5196 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 20 atoms have been selected out of 5196 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5196 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 152 atoms have been selected out of 5196 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 5196 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4680(MAXA= 200000) NBOND= 3766(MAXB= 200000) -> NTHETA= 4337(MAXT= 400000) NGRP= 1059(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 4680 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5328(MAXA= 200000) NBOND= 4198(MAXB= 200000) -> NTHETA= 4553(MAXT= 400000) NGRP= 1275(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5328 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5328 COOR: using atom subset. COOR: translation vector =( -1.366000 -21.376000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5328 CNSsolve> ! all new water 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 5328 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5328 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 194 atoms have been selected out of 5328 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 5328 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4731(MAXA= 200000) NBOND= 3800(MAXB= 200000) -> NTHETA= 4354(MAXT= 400000) NGRP= 1076(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 4731 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.52000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5379(MAXA= 200000) NBOND= 4232(MAXB= 200000) -> NTHETA= 4570(MAXT= 400000) NGRP= 1292(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5379 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5379 COOR: using atom subset. COOR: translation vector =( -1.366000 -2.520000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5379 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5379 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4731(MAXA= 200000) NBOND= 3800(MAXB= 200000) -> NTHETA= 4354(MAXT= 400000) NGRP= 1076(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5379(MAXA= 200000) NBOND= 4232(MAXB= 200000) -> NTHETA= 4570(MAXT= 400000) NGRP= 1292(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5379 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5379 COOR: using atom subset. COOR: translation vector =( -1.366000 -2.520000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5379 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 131 atoms have been selected out of 5379 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 5379 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4905(MAXA= 200000) NBOND= 3916(MAXB= 200000) -> NTHETA= 4412(MAXT= 400000) NGRP= 1134(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 4905 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5553(MAXA= 200000) NBOND= 4348(MAXB= 200000) -> NTHETA= 4628(MAXT= 400000) NGRP= 1350(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5553 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5553 COOR: using atom subset. COOR: translation vector =( -1.366000 -2.520000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5553 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 91 atoms have been selected out of 5553 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5553 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 42 atoms have been selected out of 5553 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 399 atoms have been selected out of 5553 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5154(MAXA= 200000) NBOND= 4082(MAXB= 200000) -> NTHETA= 4495(MAXT= 400000) NGRP= 1217(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 249 atoms have been selected out of 5154 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5802(MAXA= 200000) NBOND= 4514(MAXB= 200000) -> NTHETA= 4711(MAXT= 400000) NGRP= 1433(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5802 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5802 COOR: using atom subset. COOR: translation vector =( -1.366000 -2.520000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5802 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 21 atoms have been selected out of 5802 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5802 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 143 atoms have been selected out of 5802 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 492 atoms have been selected out of 5802 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5310(MAXA= 200000) NBOND= 4186(MAXB= 200000) -> NTHETA= 4547(MAXT= 400000) NGRP= 1269(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 156 atoms have been selected out of 5310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.3360 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5958(MAXA= 200000) NBOND= 4618(MAXB= 200000) -> NTHETA= 4763(MAXT= 400000) NGRP= 1485(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5958 COOR: using atom subset. COOR: translation vector =( -1.366000 16.336000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5958 CNSsolve> ! all new water 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 5958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5958 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5310(MAXA= 200000) NBOND= 4186(MAXB= 200000) -> NTHETA= 4547(MAXT= 400000) NGRP= 1269(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5958(MAXA= 200000) NBOND= 4618(MAXB= 200000) -> NTHETA= 4763(MAXT= 400000) NGRP= 1485(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5958 COOR: using atom subset. COOR: translation vector =( -1.366000 16.336000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5958 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 5958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 190 atoms have been selected out of 5958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 5958 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5382(MAXA= 200000) NBOND= 4234(MAXB= 200000) -> NTHETA= 4571(MAXT= 400000) NGRP= 1293(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 5382 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6030(MAXA= 200000) NBOND= 4666(MAXB= 200000) -> NTHETA= 4787(MAXT= 400000) NGRP= 1509(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6030 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6030 COOR: using atom subset. COOR: translation vector =( -1.366000 16.336000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6030 CNSsolve> ! all new water 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 6030 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6030 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 195 atoms have been selected out of 6030 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 6030 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( -1.366000 16.336000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.1920 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( -1.366000 35.192000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( -1.366000 35.192000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( -1.366000 35.192000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( -1.366000 35.192000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.4900 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2320 (real) CNSsolve> while ($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 $YTRANS set to -21.3760 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -21.376000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -21.376000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -21.376000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -21.376000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.52000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -2.520000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -2.520000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -2.520000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 -2.520000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.3360 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 16.336000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 16.336000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 16.336000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 16.336000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.1920 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -66.4570 (real) CNSsolve> while ($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 $ZTRANS set to -47.6010 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 35.192000 -47.601000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -28.7450 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 35.192000 -28.745000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -9.88900 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 35.192000 -9.889000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.96700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6084(MAXA= 200000) NBOND= 4702(MAXB= 200000) -> NTHETA= 4805(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6084 COOR: using atom subset. COOR: translation vector =( 17.490000 35.192000 8.967000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> ! all new water 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 6084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6084 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5436 atoms have been selected out of 5436 CNSsolve>show min (store1) (segid w*) SELRPN: 3579 atoms have been selected out of 5436 SHOW: minimum of selected elements = 1858.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3579 atoms have been selected out of 5436 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3579 atoms have been selected out of 5436 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3579 atoms have been selected out of 5436 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5436 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5436(MAXA= 200000) NBOND= 4270(MAXB= 200000) -> NTHETA= 4589(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1857 atoms have been selected out of 5436 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_10_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB_w/resa_10_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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 6 atoms have been selected out of 5436 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 5436 SELRPN: 6 atoms have been selected out of 5436 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 5436 SELRPN: 6 atoms have been selected out of 5436 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 5436 SELRPN: 6 atoms have been selected out of 5436 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 5436 SELRPN: 6 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 3 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 2 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 9 and name C ) (resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 10 and name N ) (resid 10 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 10 and name C ) (resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 11 and name N ) (resid 11 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 24 and name C ) (resid 25 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 25 and name N ) (resid 25 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 25 and name C ) (resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 26 and name N ) (resid 26 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 26 and name C ) (resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 27 and name N ) (resid 27 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 32 and name C ) (resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 33 and name N ) (resid 33 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 33 and name C ) (resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 34 and name N ) (resid 34 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 47 and name C ) (resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 48 and name N ) (resid 48 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 58 and name C ) (resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 59 and name N ) (resid 59 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 59 and name C ) (resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 60 and name N ) (resid 60 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5436 SELRPN: 1 atoms have been selected out of 5436 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 5436 SELRPN: 1 atoms have been selected out of 5436 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: 3579 atoms have been selected out of 5436 SELRPN: 3579 atoms have been selected out of 5436 SELRPN: 3579 atoms have been selected out of 5436 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 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 5436 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10737 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9258 exclusions and 4748 interactions(1-4) NBONDS: found 531182 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7421.739 grad(E)=10.483 E(BOND)=18.316 E(ANGL)=11.791 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=794.042 E(ELEC)=-8951.806 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7510.321 grad(E)=8.798 E(BOND)=22.895 E(ANGL)=18.511 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=785.547 E(ELEC)=-9043.192 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7641.630 grad(E)=7.904 E(BOND)=108.530 E(ANGL)=141.068 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=757.939 E(ELEC)=-9355.086 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7792.376 grad(E)=6.333 E(BOND)=226.774 E(ANGL)=67.707 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=737.360 E(ELEC)=-9530.135 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7854.692 grad(E)=6.721 E(BOND)=437.249 E(ANGL)=22.370 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=715.295 E(ELEC)=-9735.523 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8047.829 grad(E)=6.180 E(BOND)=471.984 E(ANGL)=23.691 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=717.249 E(ELEC)=-9966.672 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8185.811 grad(E)=8.315 E(BOND)=745.178 E(ANGL)=40.868 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=733.247 E(ELEC)=-10411.023 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0012 ----------------------- | Etotal =-8369.730 grad(E)=14.743 E(BOND)=1226.866 E(ANGL)=208.964 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=761.028 E(ELEC)=-11272.504 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-8433.121 grad(E)=11.038 E(BOND)=1021.878 E(ANGL)=97.120 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=743.625 E(ELEC)=-11001.662 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-8771.458 grad(E)=7.563 E(BOND)=793.780 E(ANGL)=28.676 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=755.620 E(ELEC)=-11055.452 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-8892.448 grad(E)=8.476 E(BOND)=678.648 E(ANGL)=37.826 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=782.646 E(ELEC)=-11097.486 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9058.300 grad(E)=8.534 E(BOND)=397.465 E(ANGL)=122.687 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=811.446 E(ELEC)=-11095.816 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9072.081 grad(E)=6.981 E(BOND)=446.112 E(ANGL)=68.123 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=804.311 E(ELEC)=-11096.546 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-9167.958 grad(E)=5.678 E(BOND)=231.020 E(ANGL)=57.453 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=829.551 E(ELEC)=-10991.899 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9168.112 grad(E)=5.741 E(BOND)=224.101 E(ANGL)=58.767 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=830.656 E(ELEC)=-10987.554 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-9213.517 grad(E)=5.817 E(BOND)=171.638 E(ANGL)=32.942 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=824.297 E(ELEC)=-10948.312 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-9218.331 grad(E)=6.563 E(BOND)=153.007 E(ANGL)=31.728 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=821.804 E(ELEC)=-10930.788 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-9312.508 grad(E)=6.273 E(BOND)=177.190 E(ANGL)=30.508 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=807.550 E(ELEC)=-11033.673 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- NBONDS: found 531398 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0022 ----------------------- | Etotal =-9502.801 grad(E)=10.446 E(BOND)=576.825 E(ANGL)=148.561 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=772.341 E(ELEC)=-11706.446 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0006 ----------------------- | Etotal =-9546.999 grad(E)=7.699 E(BOND)=415.203 E(ANGL)=76.346 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=772.785 E(ELEC)=-11517.251 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-9588.268 grad(E)=11.126 E(BOND)=808.477 E(ANGL)=143.415 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=802.953 E(ELEC)=-12049.031 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-9692.367 grad(E)=7.116 E(BOND)=554.688 E(ANGL)=58.631 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=778.831 E(ELEC)=-11790.435 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-9778.572 grad(E)=6.392 E(BOND)=513.765 E(ANGL)=22.809 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=796.328 E(ELEC)=-11817.392 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-9781.399 grad(E)=6.037 E(BOND)=512.727 E(ANGL)=20.422 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=793.062 E(ELEC)=-11813.528 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9843.794 grad(E)=5.616 E(BOND)=441.539 E(ANGL)=37.271 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=800.038 E(ELEC)=-11828.559 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-9851.200 grad(E)=6.147 E(BOND)=415.575 E(ANGL)=59.402 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=803.757 E(ELEC)=-11835.852 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-9908.771 grad(E)=5.858 E(BOND)=229.366 E(ANGL)=36.654 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=795.586 E(ELEC)=-11676.295 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-9910.453 grad(E)=5.584 E(BOND)=248.930 E(ANGL)=37.335 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=796.606 E(ELEC)=-11699.241 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-9952.891 grad(E)=5.535 E(BOND)=230.357 E(ANGL)=46.386 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=789.651 E(ELEC)=-11725.203 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-9958.518 grad(E)=6.145 E(BOND)=228.220 E(ANGL)=59.725 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=786.370 E(ELEC)=-11738.750 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10043.956 grad(E)=5.994 E(BOND)=249.268 E(ANGL)=62.241 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=793.610 E(ELEC)=-11854.994 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0013 ----------------------- | Etotal =-10101.400 grad(E)=9.278 E(BOND)=422.399 E(ANGL)=145.955 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=841.971 E(ELEC)=-12217.644 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0004 ----------------------- | Etotal =-10129.104 grad(E)=7.392 E(BOND)=340.921 E(ANGL)=99.221 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=821.364 E(ELEC)=-12096.529 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10195.917 grad(E)=7.627 E(BOND)=376.060 E(ANGL)=64.022 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=871.804 E(ELEC)=-12213.721 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10220.285 grad(E)=5.770 E(BOND)=352.481 E(ANGL)=41.767 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=851.633 E(ELEC)=-12172.084 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10260.746 grad(E)=5.344 E(BOND)=348.034 E(ANGL)=31.927 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=864.752 E(ELEC)=-12211.376 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10268.007 grad(E)=5.812 E(BOND)=353.456 E(ANGL)=35.315 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=873.785 E(ELEC)=-12236.481 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- NBONDS: found 531911 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10317.348 grad(E)=6.090 E(BOND)=387.684 E(ANGL)=54.833 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=896.815 E(ELEC)=-12362.598 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10317.348 grad(E)=6.097 E(BOND)=387.852 E(ANGL)=55.001 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=896.898 E(ELEC)=-12363.017 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10391.342 grad(E)=5.748 E(BOND)=339.219 E(ANGL)=65.197 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=895.056 E(ELEC)=-12396.732 | | E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- 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 5436 CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16308 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9258 exclusions and 4748 interactions(1-4) NBONDS: found 531980 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10391.342 grad(E)=5.748 E(BOND)=339.219 E(ANGL)=65.197 | | E(DIHE)=705.557 E(IMPR)=0.157 E(VDW )=895.056 E(ELEC)=-12396.732 | | E(HARM)=0.000 E(CDIH)=0.116 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10401.046 grad(E)=5.413 E(BOND)=334.574 E(ANGL)=62.152 | | E(DIHE)=705.354 E(IMPR)=0.157 E(VDW )=893.115 E(ELEC)=-12396.598 | | E(HARM)=0.001 E(CDIH)=0.107 E(NOE )=0.092 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10461.677 grad(E)=3.362 E(BOND)=311.318 E(ANGL)=42.262 | | E(DIHE)=703.536 E(IMPR)=0.194 E(VDW )=876.086 E(ELEC)=-12395.391 | | E(HARM)=0.127 E(CDIH)=0.057 E(NOE )=0.132 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10475.541 grad(E)=4.084 E(BOND)=315.933 E(ANGL)=36.322 | | E(DIHE)=702.166 E(IMPR)=0.265 E(VDW )=863.668 E(ELEC)=-12394.473 | | E(HARM)=0.361 E(CDIH)=0.047 E(NOE )=0.171 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-10548.170 grad(E)=3.265 E(BOND)=316.224 E(ANGL)=39.734 | | E(DIHE)=699.715 E(IMPR)=0.726 E(VDW )=840.364 E(ELEC)=-12446.299 | | E(HARM)=0.975 E(CDIH)=0.186 E(NOE )=0.204 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-10623.177 grad(E)=5.256 E(BOND)=390.273 E(ANGL)=66.976 | | E(DIHE)=693.608 E(IMPR)=3.522 E(VDW )=790.368 E(ELEC)=-12574.203 | | E(HARM)=4.766 E(CDIH)=1.215 E(NOE )=0.299 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-10757.152 grad(E)=5.882 E(BOND)=438.050 E(ANGL)=135.281 | | E(DIHE)=683.574 E(IMPR)=13.794 E(VDW )=725.191 E(ELEC)=-12772.068 | | E(HARM)=16.851 E(CDIH)=1.936 E(NOE )=0.239 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-10758.390 grad(E)=5.345 E(BOND)=425.276 E(ANGL)=126.652 | | E(DIHE)=684.439 E(IMPR)=12.626 E(VDW )=730.025 E(ELEC)=-12754.878 | | E(HARM)=15.441 E(CDIH)=1.785 E(NOE )=0.244 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-10871.033 grad(E)=5.038 E(BOND)=383.195 E(ANGL)=196.821 | | E(DIHE)=673.834 E(IMPR)=28.132 E(VDW )=682.930 E(ELEC)=-12873.757 | | E(HARM)=34.723 E(CDIH)=2.926 E(NOE )=0.162 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-10874.263 grad(E)=4.278 E(BOND)=376.347 E(ANGL)=182.828 | | E(DIHE)=675.237 E(IMPR)=25.545 E(VDW )=688.551 E(ELEC)=-12856.942 | | E(HARM)=31.398 E(CDIH)=2.601 E(NOE )=0.172 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10945.713 grad(E)=3.480 E(BOND)=361.498 E(ANGL)=225.552 | | E(DIHE)=669.849 E(IMPR)=33.660 E(VDW )=667.743 E(ELEC)=-12949.568 | | E(HARM)=43.577 E(CDIH)=1.806 E(NOE )=0.169 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10945.736 grad(E)=3.420 E(BOND)=360.779 E(ANGL)=224.569 | | E(DIHE)=669.939 E(IMPR)=33.503 E(VDW )=668.076 E(ELEC)=-12947.919 | | E(HARM)=43.334 E(CDIH)=1.813 E(NOE )=0.169 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10998.886 grad(E)=2.936 E(BOND)=348.961 E(ANGL)=227.948 | | E(DIHE)=667.711 E(IMPR)=36.184 E(VDW )=658.223 E(ELEC)=-12988.661 | | E(HARM)=49.980 E(CDIH)=0.614 E(NOE )=0.154 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11001.323 grad(E)=3.530 E(BOND)=355.137 E(ANGL)=230.468 | | E(DIHE)=667.166 E(IMPR)=36.955 E(VDW )=655.874 E(ELEC)=-12999.433 | | E(HARM)=51.924 E(CDIH)=0.437 E(NOE )=0.150 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11048.864 grad(E)=3.650 E(BOND)=352.789 E(ANGL)=217.613 | | E(DIHE)=664.442 E(IMPR)=38.610 E(VDW )=646.382 E(ELEC)=-13029.308 | | E(HARM)=60.467 E(CDIH)=0.052 E(NOE )=0.088 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11049.865 grad(E)=3.204 E(BOND)=347.648 E(ANGL)=218.102 | | E(DIHE)=664.758 E(IMPR)=38.366 E(VDW )=647.410 E(ELEC)=-13025.564 | | E(HARM)=59.279 E(CDIH)=0.040 E(NOE )=0.095 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11103.857 grad(E)=2.855 E(BOND)=349.712 E(ANGL)=208.236 | | E(DIHE)=663.177 E(IMPR)=37.530 E(VDW )=640.551 E(ELEC)=-13068.030 | | E(HARM)=64.717 E(CDIH)=0.181 E(NOE )=0.069 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11113.673 grad(E)=4.034 E(BOND)=366.722 E(ANGL)=209.053 | | E(DIHE)=662.300 E(IMPR)=37.258 E(VDW )=637.199 E(ELEC)=-13095.540 | | E(HARM)=68.905 E(CDIH)=0.374 E(NOE )=0.056 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11175.804 grad(E)=3.311 E(BOND)=360.174 E(ANGL)=194.501 | | E(DIHE)=661.340 E(IMPR)=35.375 E(VDW )=634.524 E(ELEC)=-13142.676 | | E(HARM)=79.983 E(CDIH)=0.930 E(NOE )=0.047 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11175.859 grad(E)=3.226 E(BOND)=359.224 E(ANGL)=194.397 | | E(DIHE)=661.348 E(IMPR)=35.405 E(VDW )=634.509 E(ELEC)=-13141.307 | | E(HARM)=79.610 E(CDIH)=0.909 E(NOE )=0.046 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11213.056 grad(E)=2.881 E(BOND)=349.633 E(ANGL)=181.180 | | E(DIHE)=660.474 E(IMPR)=33.638 E(VDW )=632.715 E(ELEC)=-13157.798 | | E(HARM)=86.505 E(CDIH)=0.541 E(NOE )=0.055 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11213.062 grad(E)=2.851 E(BOND)=349.376 E(ANGL)=181.281 | | E(DIHE)=660.483 E(IMPR)=33.656 E(VDW )=632.723 E(ELEC)=-13157.590 | | E(HARM)=86.410 E(CDIH)=0.544 E(NOE )=0.055 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11246.362 grad(E)=2.703 E(BOND)=356.495 E(ANGL)=174.886 | | E(DIHE)=659.336 E(IMPR)=31.783 E(VDW )=629.903 E(ELEC)=-13190.732 | | E(HARM)=91.628 E(CDIH)=0.274 E(NOE )=0.064 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11247.538 grad(E)=3.164 E(BOND)=362.914 E(ANGL)=174.585 | | E(DIHE)=659.098 E(IMPR)=31.415 E(VDW )=629.450 E(ELEC)=-13198.252 | | E(HARM)=92.942 E(CDIH)=0.243 E(NOE )=0.066 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11292.170 grad(E)=2.571 E(BOND)=360.954 E(ANGL)=160.537 | | E(DIHE)=657.507 E(IMPR)=29.307 E(VDW )=626.628 E(ELEC)=-13227.472 | | E(HARM)=100.139 E(CDIH)=0.158 E(NOE )=0.072 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-11296.396 grad(E)=3.262 E(BOND)=369.104 E(ANGL)=158.712 | | E(DIHE)=656.957 E(IMPR)=28.629 E(VDW )=626.035 E(ELEC)=-13239.661 | | E(HARM)=103.593 E(CDIH)=0.162 E(NOE )=0.074 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11339.389 grad(E)=3.306 E(BOND)=359.740 E(ANGL)=156.516 | | E(DIHE)=654.420 E(IMPR)=27.231 E(VDW )=620.455 E(ELEC)=-13275.123 | | E(HARM)=117.048 E(CDIH)=0.222 E(NOE )=0.102 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-11340.026 grad(E)=2.964 E(BOND)=357.228 E(ANGL)=155.472 | | E(DIHE)=654.656 E(IMPR)=27.318 E(VDW )=620.865 E(ELEC)=-13271.301 | | E(HARM)=115.439 E(CDIH)=0.198 E(NOE )=0.099 | ------------------------------------------------------------------------------- NBONDS: found 532269 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11372.075 grad(E)=2.979 E(BOND)=364.067 E(ANGL)=169.376 | | E(DIHE)=652.145 E(IMPR)=26.977 E(VDW )=615.695 E(ELEC)=-13327.277 | | E(HARM)=126.674 E(CDIH)=0.125 E(NOE )=0.143 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11372.346 grad(E)=2.748 E(BOND)=361.288 E(ANGL)=167.655 | | E(DIHE)=652.342 E(IMPR)=26.982 E(VDW )=616.042 E(ELEC)=-13322.577 | | E(HARM)=125.661 E(CDIH)=0.123 E(NOE )=0.139 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11403.444 grad(E)=2.450 E(BOND)=360.242 E(ANGL)=167.957 | | E(DIHE)=650.557 E(IMPR)=26.902 E(VDW )=613.763 E(ELEC)=-13358.093 | | E(HARM)=134.948 E(CDIH)=0.114 E(NOE )=0.165 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11404.057 grad(E)=2.755 E(BOND)=363.464 E(ANGL)=168.719 | | E(DIHE)=650.286 E(IMPR)=26.921 E(VDW )=613.516 E(ELEC)=-13363.835 | | E(HARM)=136.554 E(CDIH)=0.148 E(NOE )=0.170 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11442.249 grad(E)=2.735 E(BOND)=355.256 E(ANGL)=165.677 | | E(DIHE)=647.987 E(IMPR)=27.270 E(VDW )=613.792 E(ELEC)=-13401.513 | | E(HARM)=148.380 E(CDIH)=0.711 E(NOE )=0.191 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-11443.949 grad(E)=3.289 E(BOND)=358.670 E(ANGL)=166.809 | | E(DIHE)=647.469 E(IMPR)=27.435 E(VDW )=614.136 E(ELEC)=-13411.344 | | E(HARM)=151.713 E(CDIH)=0.966 E(NOE )=0.197 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11490.364 grad(E)=2.708 E(BOND)=361.046 E(ANGL)=180.431 | | E(DIHE)=644.955 E(IMPR)=28.766 E(VDW )=619.232 E(ELEC)=-13494.957 | | E(HARM)=168.673 E(CDIH)=1.290 E(NOE )=0.201 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11491.591 grad(E)=3.093 E(BOND)=366.382 E(ANGL)=185.126 | | E(DIHE)=644.556 E(IMPR)=29.097 E(VDW )=620.500 E(ELEC)=-13511.025 | | E(HARM)=172.208 E(CDIH)=1.365 E(NOE )=0.202 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11527.314 grad(E)=3.152 E(BOND)=372.560 E(ANGL)=192.923 | | E(DIHE)=642.849 E(IMPR)=31.131 E(VDW )=628.242 E(ELEC)=-13587.280 | | E(HARM)=191.421 E(CDIH)=0.655 E(NOE )=0.184 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11527.859 grad(E)=2.842 E(BOND)=368.624 E(ANGL)=191.199 | | E(DIHE)=643.018 E(IMPR)=30.878 E(VDW )=627.277 E(ELEC)=-13578.925 | | E(HARM)=189.195 E(CDIH)=0.688 E(NOE )=0.185 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11560.492 grad(E)=2.626 E(BOND)=369.243 E(ANGL)=189.475 | | E(DIHE)=641.942 E(IMPR)=32.057 E(VDW )=631.454 E(ELEC)=-13628.074 | | E(HARM)=203.094 E(CDIH)=0.114 E(NOE )=0.204 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-11561.004 grad(E)=2.897 E(BOND)=372.412 E(ANGL)=189.951 | | E(DIHE)=641.800 E(IMPR)=32.249 E(VDW )=632.148 E(ELEC)=-13635.038 | | E(HARM)=205.168 E(CDIH)=0.098 E(NOE )=0.207 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16308 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11766.172 grad(E)=3.011 E(BOND)=372.412 E(ANGL)=189.951 | | E(DIHE)=641.800 E(IMPR)=32.249 E(VDW )=632.148 E(ELEC)=-13635.038 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=0.207 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11775.144 grad(E)=2.439 E(BOND)=368.360 E(ANGL)=188.432 | | E(DIHE)=641.600 E(IMPR)=32.264 E(VDW )=631.444 E(ELEC)=-13637.566 | | E(HARM)=0.005 E(CDIH)=0.107 E(NOE )=0.211 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11790.448 grad(E)=2.345 E(BOND)=369.142 E(ANGL)=185.175 | | E(DIHE)=640.846 E(IMPR)=32.337 E(VDW )=628.853 E(ELEC)=-13647.315 | | E(HARM)=0.111 E(CDIH)=0.175 E(NOE )=0.230 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11813.120 grad(E)=1.754 E(BOND)=367.035 E(ANGL)=182.120 | | E(DIHE)=640.349 E(IMPR)=32.837 E(VDW )=626.554 E(ELEC)=-13662.753 | | E(HARM)=0.314 E(CDIH)=0.179 E(NOE )=0.245 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11822.442 grad(E)=2.625 E(BOND)=376.812 E(ANGL)=182.503 | | E(DIHE)=639.874 E(IMPR)=33.519 E(VDW )=624.221 E(ELEC)=-13680.784 | | E(HARM)=0.796 E(CDIH)=0.353 E(NOE )=0.264 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11855.045 grad(E)=2.565 E(BOND)=377.095 E(ANGL)=194.302 | | E(DIHE)=639.699 E(IMPR)=35.974 E(VDW )=621.448 E(ELEC)=-13727.194 | | E(HARM)=2.544 E(CDIH)=0.830 E(NOE )=0.258 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11855.059 grad(E)=2.618 E(BOND)=377.517 E(ANGL)=194.745 | | E(DIHE)=639.703 E(IMPR)=36.032 E(VDW )=621.408 E(ELEC)=-13728.159 | | E(HARM)=2.594 E(CDIH)=0.844 E(NOE )=0.258 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11885.212 grad(E)=2.377 E(BOND)=380.094 E(ANGL)=219.266 | | E(DIHE)=639.024 E(IMPR)=39.805 E(VDW )=619.559 E(ELEC)=-13789.601 | | E(HARM)=5.889 E(CDIH)=0.528 E(NOE )=0.224 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11885.356 grad(E)=2.218 E(BOND)=378.592 E(ANGL)=217.103 | | E(DIHE)=639.048 E(IMPR)=39.538 E(VDW )=619.610 E(ELEC)=-13785.640 | | E(HARM)=5.623 E(CDIH)=0.545 E(NOE )=0.226 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11908.378 grad(E)=2.048 E(BOND)=377.670 E(ANGL)=235.206 | | E(DIHE)=638.520 E(IMPR)=42.742 E(VDW )=621.910 E(ELEC)=-13833.610 | | E(HARM)=8.780 E(CDIH)=0.218 E(NOE )=0.186 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11908.458 grad(E)=2.171 E(BOND)=378.642 E(ANGL)=236.576 | | E(DIHE)=638.491 E(IMPR)=42.955 E(VDW )=622.094 E(ELEC)=-13836.616 | | E(HARM)=9.011 E(CDIH)=0.205 E(NOE )=0.184 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11931.666 grad(E)=2.218 E(BOND)=383.022 E(ANGL)=249.299 | | E(DIHE)=637.875 E(IMPR)=46.073 E(VDW )=627.235 E(ELEC)=-13888.678 | | E(HARM)=13.247 E(CDIH)=0.108 E(NOE )=0.152 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11931.731 grad(E)=2.337 E(BOND)=384.180 E(ANGL)=250.218 | | E(DIHE)=637.845 E(IMPR)=46.257 E(VDW )=627.558 E(ELEC)=-13891.567 | | E(HARM)=13.519 E(CDIH)=0.109 E(NOE )=0.151 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11957.878 grad(E)=2.020 E(BOND)=387.810 E(ANGL)=262.376 | | E(DIHE)=636.447 E(IMPR)=49.493 E(VDW )=632.817 E(ELEC)=-13946.390 | | E(HARM)=19.338 E(CDIH)=0.087 E(NOE )=0.144 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11958.263 grad(E)=2.275 E(BOND)=390.398 E(ANGL)=264.871 | | E(DIHE)=636.282 E(IMPR)=49.964 E(VDW )=633.648 E(ELEC)=-13953.912 | | E(HARM)=20.258 E(CDIH)=0.086 E(NOE )=0.143 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11983.407 grad(E)=2.225 E(BOND)=392.751 E(ANGL)=282.126 | | E(DIHE)=634.746 E(IMPR)=53.179 E(VDW )=638.969 E(ELEC)=-14013.751 | | E(HARM)=28.201 E(CDIH)=0.228 E(NOE )=0.145 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.407 grad(E)=2.225 E(BOND)=392.748 E(ANGL)=282.123 | | E(DIHE)=634.746 E(IMPR)=53.178 E(VDW )=638.968 E(ELEC)=-14013.742 | | E(HARM)=28.199 E(CDIH)=0.228 E(NOE )=0.145 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12003.269 grad(E)=2.326 E(BOND)=398.868 E(ANGL)=295.411 | | E(DIHE)=633.589 E(IMPR)=55.226 E(VDW )=643.515 E(ELEC)=-14067.173 | | E(HARM)=36.901 E(CDIH)=0.260 E(NOE )=0.134 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-12003.886 grad(E)=1.956 E(BOND)=395.203 E(ANGL)=292.855 | | E(DIHE)=633.743 E(IMPR)=54.911 E(VDW )=642.755 E(ELEC)=-14059.239 | | E(HARM)=35.499 E(CDIH)=0.251 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12026.438 grad(E)=1.929 E(BOND)=394.741 E(ANGL)=294.184 | | E(DIHE)=632.712 E(IMPR)=55.335 E(VDW )=643.977 E(ELEC)=-14089.326 | | E(HARM)=41.415 E(CDIH)=0.405 E(NOE )=0.119 | ------------------------------------------------------------------------------- NBONDS: found 532571 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12031.425 grad(E)=3.016 E(BOND)=403.147 E(ANGL)=297.048 | | E(DIHE)=632.014 E(IMPR)=55.714 E(VDW )=645.205 E(ELEC)=-14111.741 | | E(HARM)=46.311 E(CDIH)=0.768 E(NOE )=0.109 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12072.093 grad(E)=2.253 E(BOND)=399.303 E(ANGL)=298.159 | | E(DIHE)=630.363 E(IMPR)=55.916 E(VDW )=648.614 E(ELEC)=-14164.769 | | E(HARM)=58.954 E(CDIH)=1.285 E(NOE )=0.081 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12084.000 grad(E)=3.302 E(BOND)=411.448 E(ANGL)=305.173 | | E(DIHE)=629.125 E(IMPR)=56.396 E(VDW )=653.102 E(ELEC)=-14214.042 | | E(HARM)=72.656 E(CDIH)=2.078 E(NOE )=0.063 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12138.349 grad(E)=2.801 E(BOND)=409.545 E(ANGL)=307.487 | | E(DIHE)=627.116 E(IMPR)=56.410 E(VDW )=666.823 E(ELEC)=-14313.438 | | E(HARM)=106.241 E(CDIH)=1.414 E(NOE )=0.054 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12138.396 grad(E)=2.881 E(BOND)=410.586 E(ANGL)=307.848 | | E(DIHE)=627.068 E(IMPR)=56.429 E(VDW )=667.321 E(ELEC)=-14316.499 | | E(HARM)=107.399 E(CDIH)=1.398 E(NOE )=0.054 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12177.961 grad(E)=2.960 E(BOND)=413.961 E(ANGL)=305.068 | | E(DIHE)=625.500 E(IMPR)=56.009 E(VDW )=675.832 E(ELEC)=-14391.646 | | E(HARM)=136.998 E(CDIH)=0.256 E(NOE )=0.061 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12178.037 grad(E)=2.835 E(BOND)=412.546 E(ANGL)=304.916 | | E(DIHE)=625.560 E(IMPR)=56.013 E(VDW )=675.423 E(ELEC)=-14388.470 | | E(HARM)=135.657 E(CDIH)=0.258 E(NOE )=0.061 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12213.165 grad(E)=2.748 E(BOND)=423.372 E(ANGL)=297.588 | | E(DIHE)=624.075 E(IMPR)=55.239 E(VDW )=683.603 E(ELEC)=-14462.211 | | E(HARM)=164.845 E(CDIH)=0.290 E(NOE )=0.035 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12213.408 grad(E)=2.526 E(BOND)=420.365 E(ANGL)=297.639 | | E(DIHE)=624.174 E(IMPR)=55.276 E(VDW )=682.888 E(ELEC)=-14456.499 | | E(HARM)=162.450 E(CDIH)=0.261 E(NOE )=0.037 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12243.536 grad(E)=2.302 E(BOND)=425.148 E(ANGL)=287.027 | | E(DIHE)=623.197 E(IMPR)=54.658 E(VDW )=686.516 E(ELEC)=-14504.780 | | E(HARM)=184.376 E(CDIH)=0.301 E(NOE )=0.021 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12243.683 grad(E)=2.466 E(BOND)=427.027 E(ANGL)=286.643 | | E(DIHE)=623.142 E(IMPR)=54.629 E(VDW )=686.852 E(ELEC)=-14508.425 | | E(HARM)=186.117 E(CDIH)=0.313 E(NOE )=0.020 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12274.144 grad(E)=2.197 E(BOND)=417.838 E(ANGL)=279.435 | | E(DIHE)=622.015 E(IMPR)=54.499 E(VDW )=691.077 E(ELEC)=-14548.547 | | E(HARM)=209.156 E(CDIH)=0.337 E(NOE )=0.045 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12274.264 grad(E)=2.336 E(BOND)=418.515 E(ANGL)=279.379 | | E(DIHE)=621.963 E(IMPR)=54.510 E(VDW )=691.427 E(ELEC)=-14551.236 | | E(HARM)=210.783 E(CDIH)=0.348 E(NOE )=0.049 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12293.033 grad(E)=2.725 E(BOND)=408.541 E(ANGL)=271.918 | | E(DIHE)=621.282 E(IMPR)=54.882 E(VDW )=699.287 E(ELEC)=-14582.347 | | E(HARM)=233.119 E(CDIH)=0.184 E(NOE )=0.101 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12295.106 grad(E)=1.999 E(BOND)=406.258 E(ANGL)=272.320 | | E(DIHE)=621.384 E(IMPR)=54.734 E(VDW )=697.219 E(ELEC)=-14574.853 | | E(HARM)=227.545 E(CDIH)=0.200 E(NOE )=0.086 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12313.675 grad(E)=1.569 E(BOND)=397.579 E(ANGL)=265.264 | | E(DIHE)=621.024 E(IMPR)=55.069 E(VDW )=702.593 E(ELEC)=-14594.294 | | E(HARM)=238.876 E(CDIH)=0.092 E(NOE )=0.121 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12314.621 grad(E)=1.921 E(BOND)=398.294 E(ANGL)=264.047 | | E(DIHE)=620.954 E(IMPR)=55.208 E(VDW )=704.243 E(ELEC)=-14599.795 | | E(HARM)=242.210 E(CDIH)=0.083 E(NOE )=0.134 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12331.787 grad(E)=2.004 E(BOND)=398.194 E(ANGL)=259.059 | | E(DIHE)=620.312 E(IMPR)=56.050 E(VDW )=709.497 E(ELEC)=-14629.529 | | E(HARM)=254.362 E(CDIH)=0.077 E(NOE )=0.191 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12331.820 grad(E)=1.920 E(BOND)=397.670 E(ANGL)=259.100 | | E(DIHE)=620.336 E(IMPR)=56.008 E(VDW )=709.251 E(ELEC)=-14628.277 | | E(HARM)=253.829 E(CDIH)=0.074 E(NOE )=0.188 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12348.774 grad(E)=1.779 E(BOND)=408.005 E(ANGL)=258.939 | | E(DIHE)=619.357 E(IMPR)=56.750 E(VDW )=711.570 E(ELEC)=-14667.484 | | E(HARM)=263.802 E(CDIH)=0.069 E(NOE )=0.218 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (mass = 100) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (fbeta = 0) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5436 atoms have been selected out of 5436 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 = $kharm) (not name h* ) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28622 -0.83588 -20.82053 velocity [A/ps] : -0.00211 -0.01126 0.00089 ang. mom. [amu A/ps] : 132724.33425 43604.01605-170199.59401 kin. ener. [Kcal/mol] : 0.08571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28622 -0.83588 -20.82053 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)=-11000.030 E(kin)=1612.546 temperature=99.518 | | Etotal =-12612.576 grad(E)=1.873 E(BOND)=408.005 E(ANGL)=258.939 | | E(DIHE)=619.357 E(IMPR)=56.750 E(VDW )=711.570 E(ELEC)=-14667.484 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=0.218 | ------------------------------------------------------------------------------- NBONDS: found 533343 intra-atom interactions NBONDS: found 533578 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-9864.211 E(kin)=1376.955 temperature=84.979 | | Etotal =-11241.166 grad(E)=13.454 E(BOND)=811.070 E(ANGL)=505.029 | | E(DIHE)=623.227 E(IMPR)=74.803 E(VDW )=748.327 E(ELEC)=-14520.510 | | E(HARM)=515.961 E(CDIH)=0.734 E(NOE )=0.191 | ------------------------------------------------------------------------------- NBONDS: found 534212 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-9622.341 E(kin)=1547.123 temperature=95.480 | | Etotal =-11169.464 grad(E)=15.354 E(BOND)=745.334 E(ANGL)=629.471 | | E(DIHE)=625.180 E(IMPR)=89.572 E(VDW )=749.916 E(ELEC)=-14552.358 | | E(HARM)=541.830 E(CDIH)=0.379 E(NOE )=1.213 | ------------------------------------------------------------------------------- NBONDS: found 534433 intra-atom interactions NBONDS: found 534438 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-9767.047 E(kin)=1470.651 temperature=90.761 | | Etotal =-11237.698 grad(E)=15.753 E(BOND)=822.816 E(ANGL)=588.187 | | E(DIHE)=623.142 E(IMPR)=86.427 E(VDW )=799.086 E(ELEC)=-14631.018 | | E(HARM)=472.568 E(CDIH)=0.590 E(NOE )=0.505 | ------------------------------------------------------------------------------- NBONDS: found 534046 intra-atom interactions NBONDS: found 533751 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-9766.928 E(kin)=1740.823 temperature=107.435 | | Etotal =-11507.751 grad(E)=12.725 E(BOND)=664.707 E(ANGL)=507.739 | | E(DIHE)=621.691 E(IMPR)=88.131 E(VDW )=723.615 E(ELEC)=-14616.174 | | E(HARM)=500.322 E(CDIH)=0.999 E(NOE )=1.218 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28679 -0.83493 -20.82133 velocity [A/ps] : -0.00183 -0.00931 -0.00579 ang. mom. [amu A/ps] : 312770.45844-121784.42688-142277.17609 kin. ener. [Kcal/mol] : 0.08031 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 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 = $kharm) (not name h* ) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28679 -0.83493 -20.82133 velocity [A/ps] : -0.00946 -0.01535 0.03290 ang. mom. [amu A/ps] :-161222.43233 197392.98415 254402.80450 kin. ener. [Kcal/mol] : 0.91447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28679 -0.83493 -20.82133 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)=-8739.265 E(kin)=3268.808 temperature=201.734 | | Etotal =-12008.073 grad(E)=12.465 E(BOND)=664.707 E(ANGL)=507.739 | | E(DIHE)=621.691 E(IMPR)=88.131 E(VDW )=723.615 E(ELEC)=-14616.174 | | E(HARM)=0.000 E(CDIH)=0.999 E(NOE )=1.218 | ------------------------------------------------------------------------------- %atoms "WAT1-81 -TIP3-H1 " and "WAT1-134 -TIP3-H1 " only 1.47 A apart NBONDS: found 533933 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-6984.649 E(kin)=2816.477 temperature=173.818 | | Etotal =-9801.125 grad(E)=21.148 E(BOND)=1224.871 E(ANGL)=876.092 | | E(DIHE)=622.376 E(IMPR)=104.982 E(VDW )=766.271 E(ELEC)=-14451.747 | | E(HARM)=1053.408 E(CDIH)=0.227 E(NOE )=2.395 | ------------------------------------------------------------------------------- NBONDS: found 534366 intra-atom interactions NBONDS: found 534646 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-6599.181 E(kin)=3091.558 temperature=190.795 | | Etotal =-9690.739 grad(E)=22.452 E(BOND)=1190.088 E(ANGL)=1035.518 | | E(DIHE)=622.671 E(IMPR)=108.822 E(VDW )=755.753 E(ELEC)=-14353.520 | | E(HARM)=947.012 E(CDIH)=1.516 E(NOE )=1.401 | ------------------------------------------------------------------------------- NBONDS: found 534377 intra-atom interactions NBONDS: found 534066 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-6656.612 E(kin)=3057.694 temperature=188.705 | | Etotal =-9714.306 grad(E)=23.059 E(BOND)=1319.659 E(ANGL)=941.073 | | E(DIHE)=624.152 E(IMPR)=104.414 E(VDW )=823.754 E(ELEC)=-14404.540 | | E(HARM)=875.956 E(CDIH)=0.913 E(NOE )=0.313 | ------------------------------------------------------------------------------- NBONDS: found 533690 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-6659.749 E(kin)=3501.814 temperature=216.114 | | Etotal =-10161.563 grad(E)=19.486 E(BOND)=915.074 E(ANGL)=830.468 | | E(DIHE)=631.853 E(IMPR)=103.641 E(VDW )=784.132 E(ELEC)=-14293.649 | | E(HARM)=863.132 E(CDIH)=2.753 E(NOE )=1.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28509 -0.83729 -20.81579 velocity [A/ps] : -0.00105 -0.01719 0.00033 ang. mom. [amu A/ps] : 105050.11236 86180.09063 2615.08040 kin. ener. [Kcal/mol] : 0.19273 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 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 = $kharm) (not name h* ) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28509 -0.83729 -20.81579 velocity [A/ps] : 0.01496 0.02907 0.00069 ang. mom. [amu A/ps] : 60866.31610-105121.36585 151931.06018 kin. ener. [Kcal/mol] : 0.69456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28509 -0.83729 -20.81579 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)=-6228.564 E(kin)=4796.130 temperature=295.992 | | Etotal =-11024.695 grad(E)=19.081 E(BOND)=915.074 E(ANGL)=830.468 | | E(DIHE)=631.853 E(IMPR)=103.641 E(VDW )=784.132 E(ELEC)=-14293.649 | | E(HARM)=0.000 E(CDIH)=2.753 E(NOE )=1.033 | ------------------------------------------------------------------------------- NBONDS: found 533741 intra-atom interactions NBONDS: found 533884 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-3901.900 E(kin)=4313.116 temperature=266.183 | | Etotal =-8215.016 grad(E)=26.705 E(BOND)=1753.782 E(ANGL)=1196.363 | | E(DIHE)=625.909 E(IMPR)=124.501 E(VDW )=781.052 E(ELEC)=-14081.805 | | E(HARM)=1381.346 E(CDIH)=2.344 E(NOE )=1.493 | ------------------------------------------------------------------------------- NBONDS: found 534076 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3330.017 E(kin)=4674.720 temperature=288.500 | | Etotal =-8004.737 grad(E)=28.227 E(BOND)=1659.854 E(ANGL)=1377.723 | | E(DIHE)=638.469 E(IMPR)=135.202 E(VDW )=770.734 E(ELEC)=-13834.887 | | E(HARM)=1244.912 E(CDIH)=1.472 E(NOE )=1.785 | ------------------------------------------------------------------------------- NBONDS: found 533926 intra-atom interactions NBONDS: found 533835 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3373.957 E(kin)=4665.618 temperature=287.938 | | Etotal =-8039.575 grad(E)=29.063 E(BOND)=1831.833 E(ANGL)=1283.189 | | E(DIHE)=629.298 E(IMPR)=122.771 E(VDW )=867.563 E(ELEC)=-14014.262 | | E(HARM)=1233.934 E(CDIH)=2.920 E(NOE )=3.179 | ------------------------------------------------------------------------------- NBONDS: found 533973 intra-atom interactions NBONDS: found 533825 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3380.240 E(kin)=5248.169 temperature=323.890 | | Etotal =-8628.409 grad(E)=25.804 E(BOND)=1328.294 E(ANGL)=1172.397 | | E(DIHE)=639.378 E(IMPR)=121.958 E(VDW )=791.815 E(ELEC)=-13844.500 | | E(HARM)=1158.569 E(CDIH)=2.112 E(NOE )=1.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28822 -0.83632 -20.81504 velocity [A/ps] : -0.00227 -0.03496 0.02167 ang. mom. [amu A/ps] :-405321.20298-173862.64080 26184.79368 kin. ener. [Kcal/mol] : 1.10250 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 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 = $kharm) (not name h* ) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28822 -0.83632 -20.81504 velocity [A/ps] : 0.01933 -0.01440 -0.03041 ang. mom. [amu A/ps] : 40001.02544-298453.99665 236605.60821 kin. ener. [Kcal/mol] : 0.97841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28822 -0.83632 -20.81504 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)=-3182.919 E(kin)=6604.059 temperature=407.568 | | Etotal =-9786.978 grad(E)=25.427 E(BOND)=1328.294 E(ANGL)=1172.397 | | E(DIHE)=639.378 E(IMPR)=121.958 E(VDW )=791.815 E(ELEC)=-13844.500 | | E(HARM)=0.000 E(CDIH)=2.112 E(NOE )=1.567 | ------------------------------------------------------------------------------- %atoms "WAT1-413 -TIP3-H2 " and "WAT1-417 -TIP3-H1 " only 1.47 A apart NBONDS: found 533861 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 534094 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-676.954 E(kin)=5874.339 temperature=362.534 | | Etotal =-6551.293 grad(E)=31.714 E(BOND)=2123.030 E(ANGL)=1528.293 | | E(DIHE)=643.390 E(IMPR)=132.769 E(VDW )=753.060 E(ELEC)=-13574.899 | | E(HARM)=1835.352 E(CDIH)=5.421 E(NOE )=2.292 | ------------------------------------------------------------------------------- %atoms "WAT1-486 -TIP3-H1 " and "WAT1-487 -TIP3-H1 " only 1.50 A apart NBONDS: found 534072 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 534381 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=16.208 E(kin)=6272.357 temperature=387.098 | | Etotal =-6256.148 grad(E)=33.467 E(BOND)=2172.874 E(ANGL)=1769.065 | | E(DIHE)=645.021 E(IMPR)=164.897 E(VDW )=728.056 E(ELEC)=-13386.871 | | E(HARM)=1648.809 E(CDIH)=0.796 E(NOE )=1.206 | ------------------------------------------------------------------------------- NBONDS: found 534458 intra-atom interactions %atoms "WAT1-842 -TIP3-H1 " and "WAT1-859 -TIP3-H2 " only 1.47 A apart NBONDS: found 534262 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=18.998 E(kin)=6286.713 temperature=387.984 | | Etotal =-6267.715 grad(E)=34.291 E(BOND)=2296.323 E(ANGL)=1727.557 | | E(DIHE)=642.607 E(IMPR)=136.636 E(VDW )=900.143 E(ELEC)=-13615.567 | | E(HARM)=1638.035 E(CDIH)=4.146 E(NOE )=2.405 | ------------------------------------------------------------------------------- %atoms "WAT1-1041-TIP3-H2 " and "WAT1-1049-TIP3-H1 " only 1.47 A apart NBONDS: found 534046 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-455 -TIP3-H2 " and "WAT1-459 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1041-TIP3-H2 " and "WAT1-1049-TIP3-H1 " only 1.48 A apart NBONDS: found 533928 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-114.143 E(kin)=6955.202 temperature=429.239 | | Etotal =-7069.345 grad(E)=31.155 E(BOND)=1750.430 E(ANGL)=1533.442 | | E(DIHE)=645.984 E(IMPR)=130.435 E(VDW )=845.647 E(ELEC)=-13436.363 | | E(HARM)=1453.923 E(CDIH)=3.442 E(NOE )=3.714 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28691 -0.83236 -20.81746 velocity [A/ps] : 0.00127 0.01273 0.02017 ang. mom. [amu A/ps] : 202459.17875 56168.94538-493552.25565 kin. ener. [Kcal/mol] : 0.37080 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 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 = $kharm) (not name h* ) SELRPN: 2136 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28691 -0.83236 -20.81746 velocity [A/ps] : -0.02712 -0.01637 -0.02692 ang. mom. [amu A/ps] :-268016.56394 5786.42965-402701.34422 kin. ener. [Kcal/mol] : 1.12259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28691 -0.83236 -20.81746 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)=-426.871 E(kin)=8096.398 temperature=499.668 | | Etotal =-8523.269 grad(E)=30.673 E(BOND)=1750.430 E(ANGL)=1533.442 | | E(DIHE)=645.984 E(IMPR)=130.435 E(VDW )=845.647 E(ELEC)=-13436.363 | | E(HARM)=0.000 E(CDIH)=3.442 E(NOE )=3.714 | ------------------------------------------------------------------------------- NBONDS: found 533937 intra-atom interactions %atoms "WAT1-277 -TIP3-H1 " and "WAT1-278 -TIP3-H2 " only 1.47 A apart NBONDS: found 534132 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2443.374 E(kin)=7373.618 temperature=455.062 | | Etotal =-4930.244 grad(E)=36.335 E(BOND)=2722.680 E(ANGL)=1927.131 | | E(DIHE)=660.601 E(IMPR)=139.458 E(VDW )=697.497 E(ELEC)=-13279.731 | | E(HARM)=2194.471 E(CDIH)=3.245 E(NOE )=4.404 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.46 A apart %atoms "WAT1-972 -TIP3-H2 " and "WAT1-1011-TIP3-H2 " only 1.50 A apart NBONDS: found 534481 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-34 -TIP3-H2 " and "WAT1-45 -TIP3-OH2 " only 1.50 A apart NBONDS: found 534770 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3293.048 E(kin)=7951.130 temperature=490.703 | | Etotal =-4658.082 grad(E)=37.464 E(BOND)=2543.890 E(ANGL)=2174.985 | | E(DIHE)=657.901 E(IMPR)=169.563 E(VDW )=710.249 E(ELEC)=-12862.068 | | E(HARM)=1941.067 E(CDIH)=3.833 E(NOE )=2.497 | ------------------------------------------------------------------------------- NBONDS: found 534971 intra-atom interactions %atoms "WAT1-268 -TIP3-H1 " and "WAT1-793 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-902 -TIP3-H1 " and "WAT1-934 -TIP3-H2 " only 1.45 A apart NBONDS: found 534879 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3450.183 E(kin)=7965.107 temperature=491.565 | | Etotal =-4514.925 grad(E)=38.530 E(BOND)=2743.141 E(ANGL)=2125.339 | | E(DIHE)=647.139 E(IMPR)=165.643 E(VDW )=867.797 E(ELEC)=-13082.607 | | E(HARM)=2011.282 E(CDIH)=3.008 E(NOE )=4.335 | ------------------------------------------------------------------------------- %atoms "WAT1-425 -TIP3-H2 " and "WAT1-434 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-902 -TIP3-H1 " and "WAT1-934 -TIP3-H2 " only 1.34 A apart NBONDS: found 534683 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-100 -TIP3-H1 " and "WAT1-104 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-626 -TIP3-H2 " and "WAT1-629 -TIP3-H1 " only 1.49 A apart NBONDS: found 534316 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-626 -TIP3-H2 " and "WAT1-629 -TIP3-H1 " only 1.49 A apart NBONDS: found 533823 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3314.105 E(kin)=8644.698 temperature=533.506 | | Etotal =-5330.593 grad(E)=36.180 E(BOND)=2224.004 E(ANGL)=2005.178 | | E(DIHE)=643.037 E(IMPR)=156.523 E(VDW )=815.553 E(ELEC)=-12980.074 | | E(HARM)=1795.568 E(CDIH)=6.372 E(NOE )=3.246 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.02227 -0.02524 -0.00554 ang. mom. [amu A/ps] :-274417.54558-224293.77689-159227.26100 kin. ener. [Kcal/mol] : 0.75583 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refy=y) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (refz=z) (all) SELRPN: 5436 atoms have been selected out of 5436 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.00923 0.03061 0.01069 ang. mom. [amu A/ps] :-130114.96963 118071.97072 500014.63668 kin. ener. [Kcal/mol] : 0.73827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 9258 exclusions and 4748 interactions(1-4) NBONDS: found 533777 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1610.079 E(kin)=8093.203 temperature=499.471 | | Etotal =-6483.124 grad(E)=35.693 E(BOND)=2224.004 E(ANGL)=2005.178 | | E(DIHE)=1286.074 E(IMPR)=156.523 E(VDW )=815.553 E(ELEC)=-12980.074 | | E(HARM)=0.000 E(CDIH)=6.372 E(NOE )=3.246 | ------------------------------------------------------------------------------- %atoms "WAT1-678 -TIP3-H2 " and "WAT1-679 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-971 -TIP3-H2 " and "WAT1-972 -TIP3-H2 " only 1.47 A apart NBONDS: found 533813 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-474 -TIP3-H1 " and "WAT1-477 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-614 -TIP3-H2 " and "WAT1-615 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-678 -TIP3-H2 " and "WAT1-679 -TIP3-H2 " only 1.44 A apart NBONDS: found 533969 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-200 -TIP3-H2 " and "WAT1-282 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-713 -TIP3-H1 " and "WAT1-743 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-731 -TIP3-H2 " and "WAT1-1163-TIP3-H2 " only 1.49 A apart NBONDS: found 534193 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=2268.070 E(kin)=8151.824 temperature=503.089 | | Etotal =-5883.754 grad(E)=36.602 E(BOND)=2404.612 E(ANGL)=2189.215 | | E(DIHE)=1249.406 E(IMPR)=172.006 E(VDW )=756.333 E(ELEC)=-12668.957 | | E(HARM)=0.000 E(CDIH)=6.182 E(NOE )=7.449 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HZ2 " and " -81 -GLN -HB2 " only 1.39 A apart NBONDS: found 534453 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -63 -GLU -OE1 " and "WAT1-698 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-466 -TIP3-H1 " and "WAT1-494 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-647 -TIP3-H2 " and "WAT1-658 -TIP3-OH2 " only 1.50 A apart NBONDS: found 534982 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-125 -TIP3-OH2 " and "WAT1-127 -TIP3-H2 " only 1.49 A apart NBONDS: found 535594 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1958.306 E(kin)=8120.374 temperature=501.148 | | Etotal =-6162.068 grad(E)=34.752 E(BOND)=2413.528 E(ANGL)=2048.194 | | E(DIHE)=1244.770 E(IMPR)=185.959 E(VDW )=495.663 E(ELEC)=-12568.114 | | E(HARM)=0.000 E(CDIH)=6.200 E(NOE )=11.733 | ------------------------------------------------------------------------------- %atoms "WAT1-543 -TIP3-H1 " and "WAT1-575 -TIP3-H1 " only 1.46 A apart NBONDS: found 536150 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-460 -TIP3-H2 " and "WAT1-479 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1081-TIP3-H1 " and "WAT1-1084-TIP3-H1 " only 1.43 A apart NBONDS: found 536394 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 537043 intra-atom interactions ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=2023.674 E(kin)=8194.416 temperature=505.717 | | Etotal =-6170.742 grad(E)=36.668 E(BOND)=2310.389 E(ANGL)=2218.953 | | E(DIHE)=1232.969 E(IMPR)=200.671 E(VDW )=392.802 E(ELEC)=-12551.622 | | E(HARM)=0.000 E(CDIH)=4.930 E(NOE )=20.166 | ------------------------------------------------------------------------------- %atoms "WAT1-215 -TIP3-H1 " and "WAT1-217 -TIP3-H1 " only 1.41 A apart NBONDS: found 537616 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -56 -GLU -HG2 " and " -66 -ARG -HH12" only 1.46 A apart NBONDS: found 538456 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -30 -GLY -O " and "WAT1-1096-TIP3-H1 " only 1.46 A apart %atoms " -34 -SER -HA " and "WAT1-963 -TIP3-H2 " only 1.47 A apart %atoms " -101 -GLU -OE1 " and "WAT1-820 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-336 -TIP3-OH2 " and "WAT1-866 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1162-TIP3-H2 " and "WAT1-1173-TIP3-OH2 " only 1.50 A apart NBONDS: found 539429 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1819.222 E(kin)=8223.354 temperature=507.503 | | Etotal =-6404.132 grad(E)=35.035 E(BOND)=2350.196 E(ANGL)=2091.317 | | E(DIHE)=1218.854 E(IMPR)=179.954 E(VDW )=537.885 E(ELEC)=-12820.439 | | E(HARM)=0.000 E(CDIH)=13.669 E(NOE )=24.430 | ------------------------------------------------------------------------------- %atoms " -34 -SER -HA " and "WAT1-963 -TIP3-H2 " only 1.19 A apart %atoms "WAT1-267 -TIP3-H2 " and "WAT1-272 -TIP3-OH2 " only 1.46 A apart %atoms "WAT1-935 -TIP3-H1 " and "WAT1-940 -TIP3-OH2 " only 1.46 A apart %atoms "WAT1-1107-TIP3-H2 " and "WAT1-1124-TIP3-OH2 " only 1.50 A apart NBONDS: found 540518 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -34 -SER -HA " and "WAT1-963 -TIP3-H2 " only 1.21 A apart NBONDS: found 541458 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -34 -SER -HA " and "WAT1-963 -TIP3-H2 " only 1.17 A apart %atoms "WAT1-648 -TIP3-H1 " and "WAT1-650 -TIP3-OH2 " only 1.45 A apart NBONDS: found 542834 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1623.207 E(kin)=8021.108 temperature=495.021 | | Etotal =-6397.900 grad(E)=36.112 E(BOND)=2415.938 E(ANGL)=2129.427 | | E(DIHE)=1222.206 E(IMPR)=183.707 E(VDW )=443.780 E(ELEC)=-12817.476 | | E(HARM)=0.000 E(CDIH)=10.036 E(NOE )=14.482 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -OD2 " and "WAT1-71 -TIP3-H2 " only 1.48 A apart %atoms " -34 -SER -HA " and "WAT1-963 -TIP3-H2 " only 1.37 A apart %atoms "WAT1-83 -TIP3-H2 " and "WAT1-84 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-230 -TIP3-H2 " and "WAT1-235 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-410 -TIP3-H1 " and "WAT1-411 -TIP3-H2 " only 1.45 A apart NBONDS: found 543972 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart %atoms "WAT1-33 -TIP3-H2 " and "WAT1-171 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-33 -TIP3-H2 " and "WAT1-171 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-230 -TIP3-OH2 " and "WAT1-234 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1166-TIP3-H1 " and "WAT1-1183-TIP3-H2 " only 1.49 A apart NBONDS: found 545182 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -44 -ARG -O " and "WAT1-125 -TIP3-H1 " only 1.47 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart %atoms " -89 -GLN -OE1 " and "WAT1-261 -TIP3-H2 " only 1.47 A apart NBONDS: found 546682 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1528.609 E(kin)=8217.504 temperature=507.142 | | Etotal =-6688.896 grad(E)=35.313 E(BOND)=2283.556 E(ANGL)=2050.464 | | E(DIHE)=1215.909 E(IMPR)=196.571 E(VDW )=381.609 E(ELEC)=-12843.542 | | E(HARM)=0.000 E(CDIH)=5.411 E(NOE )=21.126 | ------------------------------------------------------------------------------- %atoms " -33 -THR -O " and "WAT1-963 -TIP3-H1 " only 1.49 A apart %atoms " -44 -ARG -HE " and " -44 -ARG -HH11" only 1.38 A apart %atoms " -78 -ASN -OD1 " and "WAT1-174 -TIP3-H2 " only 1.44 A apart %atoms " -82 -ASP -OD1 " and "WAT1-328 -TIP3-H1 " only 1.50 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.41 A apart %atoms "WAT1-211 -TIP3-OH2 " and "WAT1-212 -TIP3-H2 " only 1.49 A apart NBONDS: found 548503 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -78 -ASN -OD1 " and "WAT1-174 -TIP3-H2 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart %atoms " -87 -ASN -O " and "WAT1-235 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-9 -TIP3-H2 " and "WAT1-364 -TIP3-H1 " only 1.27 A apart %atoms "WAT1-965 -TIP3-H1 " and "WAT1-978 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1116-TIP3-H1 " and "WAT1-1132-TIP3-OH2 " only 1.50 A apart NBONDS: found 550059 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms "WAT1-808 -TIP3-OH2 " and "WAT1-843 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-965 -TIP3-H1 " and "WAT1-978 -TIP3-H2 " only 1.42 A apart NBONDS: found 551755 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1433.607 E(kin)=8067.150 temperature=497.863 | | Etotal =-6633.543 grad(E)=35.600 E(BOND)=2405.785 E(ANGL)=2114.809 | | E(DIHE)=1215.697 E(IMPR)=195.049 E(VDW )=426.855 E(ELEC)=-12999.240 | | E(HARM)=0.000 E(CDIH)=2.454 E(NOE )=5.048 | ------------------------------------------------------------------------------- %atoms " -41 -PHE -HD1 " and "WAT1-92 -TIP3-H1 " only 1.30 A apart %atoms "WAT1-309 -TIP3-H1 " and "WAT1-327 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-1084-TIP3-OH2 " and "WAT1-1096-TIP3-H2 " only 1.50 A apart NBONDS: found 553299 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -41 -PHE -HD1 " and "WAT1-92 -TIP3-H1 " only 1.06 A apart %atoms " -63 -GLU -OE1 " and "WAT1-687 -TIP3-H1 " only 1.44 A apart NBONDS: found 555059 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -41 -PHE -HD1 " and "WAT1-92 -TIP3-H1 " only 1.29 A apart NBONDS: found 556805 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -6 -VAL -HG23" and "WAT1-1020-TIP3-H1 " only 1.46 A apart NBONDS: found 558441 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1326.081 E(kin)=8059.367 temperature=497.383 | | Etotal =-6733.286 grad(E)=35.493 E(BOND)=2371.381 E(ANGL)=2084.519 | | E(DIHE)=1216.364 E(IMPR)=206.318 E(VDW )=493.863 E(ELEC)=-13137.290 | | E(HARM)=0.000 E(CDIH)=12.638 E(NOE )=18.920 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG23" and "WAT1-1020-TIP3-H1 " only 1.49 A apart %atoms " -54 -GLU -OE1 " and "WAT1-487 -TIP3-H1 " only 1.49 A apart %atoms " -111 -HIS -HD1 " and "WAT1-592 -TIP3-H1 " only 1.40 A apart %atoms " -116 -HIS -HD2 " and "WAT1-423 -TIP3-H1 " only 1.46 A apart NBONDS: found 560311 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -54 -GLU -OE2 " and "WAT1-440 -TIP3-H1 " only 1.48 A apart %atoms " -65 -ASP -HA " and "WAT1-650 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-41 -TIP3-H1 " and "WAT1-149 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-589 -TIP3-H2 " and "WAT1-602 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-595 -TIP3-H1 " and "WAT1-613 -TIP3-OH2 " only 1.47 A apart NBONDS: found 561799 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -53 -ASP -HB2 " and "WAT1-211 -TIP3-H1 " only 1.49 A apart %atoms " -65 -ASP -HA " and "WAT1-650 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-380 -TIP3-H2 " and "WAT1-409 -TIP3-OH2 " only 1.50 A apart NBONDS: found 563470 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1208.901 E(kin)=8226.852 temperature=507.719 | | Etotal =-7017.951 grad(E)=34.869 E(BOND)=2240.092 E(ANGL)=2036.773 | | E(DIHE)=1212.520 E(IMPR)=186.047 E(VDW )=459.074 E(ELEC)=-13172.580 | | E(HARM)=0.000 E(CDIH)=6.836 E(NOE )=13.287 | ------------------------------------------------------------------------------- %atoms " -53 -ASP -HB2 " and "WAT1-211 -TIP3-H1 " only 1.48 A apart %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-7 -TIP3-H1 " and "WAT1-18 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-121 -TIP3-H2 " and "WAT1-128 -TIP3-H1 " only 1.40 A apart NBONDS: found 565335 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -30 -GLY -O " and "WAT1-1096-TIP3-H1 " only 1.49 A apart %atoms " -97 -GLY -O " and "WAT1-847 -TIP3-H1 " only 1.46 A apart %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-121 -TIP3-H2 " and "WAT1-128 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-553 -TIP3-H2 " and "WAT1-612 -TIP3-H2 " only 1.50 A apart NBONDS: found 567061 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.11 A apart %atoms "WAT1-553 -TIP3-H2 " and "WAT1-612 -TIP3-H2 " only 1.45 A apart NBONDS: found 569136 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1194.218 E(kin)=8105.004 temperature=500.199 | | Etotal =-6910.786 grad(E)=35.122 E(BOND)=2289.712 E(ANGL)=2035.704 | | E(DIHE)=1236.450 E(IMPR)=196.558 E(VDW )=557.730 E(ELEC)=-13254.607 | | E(HARM)=0.000 E(CDIH)=9.988 E(NOE )=17.679 | ------------------------------------------------------------------------------- %atoms " -109 -LEU -HD12" and "WAT1-564 -TIP3-H1 " only 1.46 A apart %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.16 A apart %atoms "WAT1-81 -TIP3-OH2 " and "WAT1-84 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-900 -TIP3-H2 " and "WAT1-905 -TIP3-OH2 " only 1.50 A apart NBONDS: found 570621 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -109 -LEU -HD12" and "WAT1-564 -TIP3-H1 " only 1.48 A apart %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.25 A apart %atoms "WAT1-477 -TIP3-H1 " and "WAT1-483 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-725 -TIP3-H1 " and "WAT1-791 -TIP3-H2 " only 1.47 A apart NBONDS: found 572437 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -110 -GLU -HG2 " and "WAT1-67 -TIP3-H1 " only 1.29 A apart %atoms "WAT1-458 -TIP3-H1 " and "WAT1-485 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-725 -TIP3-H1 " and "WAT1-791 -TIP3-H2 " only 1.47 A apart NBONDS: found 573992 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=1222.025 E(kin)=8029.429 temperature=495.535 | | Etotal =-6807.403 grad(E)=35.411 E(BOND)=2377.633 E(ANGL)=2148.119 | | E(DIHE)=1244.780 E(IMPR)=202.742 E(VDW )=404.177 E(ELEC)=-13213.368 | | E(HARM)=0.000 E(CDIH)=8.857 E(NOE )=19.657 | ------------------------------------------------------------------------------- %atoms " -9 -SER -HG " and " -28 -ILE -HD11" only 1.43 A apart %atoms "WAT1-458 -TIP3-H1 " and "WAT1-485 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-759 -TIP3-H2 " and "WAT1-794 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1074-TIP3-H2 " and "WAT1-1188-TIP3-H1 " only 1.50 A apart NBONDS: found 575856 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 577843 intra-atom interactions %atoms "WAT1-802 -TIP3-H2 " and "WAT1-842 -TIP3-H1 " only 1.40 A apart NBONDS: found 579429 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-5 -TIP3-OH2 " and "WAT1-87 -TIP3-H2 " only 1.47 A apart NBONDS: found 581457 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=1112.473 E(kin)=8246.032 temperature=508.903 | | Etotal =-7133.559 grad(E)=34.799 E(BOND)=2276.457 E(ANGL)=2086.596 | | E(DIHE)=1216.297 E(IMPR)=201.748 E(VDW )=379.758 E(ELEC)=-13326.631 | | E(HARM)=0.000 E(CDIH)=7.423 E(NOE )=24.793 | ------------------------------------------------------------------------------- %atoms " -93 -ALA -HB1 " and "WAT1-732 -TIP3-H2 " only 1.48 A apart NBONDS: found 583059 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -59 -HIS -HB2 " and "WAT1-475 -TIP3-H1 " only 1.44 A apart %atoms " -93 -ALA -HB1 " and "WAT1-732 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-46 -TIP3-H2 " and "WAT1-385 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-638 -TIP3-H2 " and "WAT1-1055-TIP3-H2 " only 1.49 A apart NBONDS: found 584944 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -33 -THR -O " and "WAT1-963 -TIP3-H2 " only 1.47 A apart %atoms " -59 -HIS -HB2 " and "WAT1-475 -TIP3-H1 " only 1.41 A apart %atoms " -93 -ALA -HB1 " and "WAT1-732 -TIP3-H2 " only 1.48 A apart NBONDS: found 586251 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=959.809 E(kin)=8120.797 temperature=501.174 | | Etotal =-7160.988 grad(E)=35.081 E(BOND)=2322.697 E(ANGL)=2069.752 | | E(DIHE)=1195.435 E(IMPR)=209.114 E(VDW )=445.289 E(ELEC)=-13427.237 | | E(HARM)=0.000 E(CDIH)=10.846 E(NOE )=13.117 | ------------------------------------------------------------------------------- %atoms " -43 -PRO -O " and "WAT1-127 -TIP3-H2 " only 1.46 A apart %atoms " -57 -ALA -HB1 " and "WAT1-458 -TIP3-H1 " only 1.47 A apart %atoms " -88 -LYS -HB1 " and " -90 -ILE -HG22" only 1.38 A apart %atoms " -108 -ASN -O " and "WAT1-557 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1021-TIP3-H2 " and "WAT1-1081-TIP3-OH2 " only 1.47 A apart NBONDS: found 587846 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -57 -ALA -HB1 " and "WAT1-458 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-29 -TIP3-H2 " and "WAT1-75 -TIP3-H1 " only 1.42 A apart NBONDS: found 589392 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -50 -GLN -OE1 " and "WAT1-33 -TIP3-H1 " only 1.44 A apart %atoms " -57 -ALA -HB1 " and "WAT1-458 -TIP3-H1 " only 1.49 A apart %atoms " -109 -LEU -HG " and "WAT1-526 -TIP3-H1 " only 1.14 A apart NBONDS: found 591578 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -50 -GLN -OE1 " and "WAT1-33 -TIP3-H1 " only 1.48 A apart %atoms " -109 -LEU -HG " and "WAT1-526 -TIP3-H1 " only 1.24 A apart %atoms "WAT1-96 -TIP3-H2 " and "WAT1-145 -TIP3-H1 " only 1.50 A apart NBONDS: found 593179 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=874.352 E(kin)=8129.071 temperature=501.684 | | Etotal =-7254.719 grad(E)=34.726 E(BOND)=2279.652 E(ANGL)=2024.737 | | E(DIHE)=1191.159 E(IMPR)=204.299 E(VDW )=435.361 E(ELEC)=-13415.754 | | E(HARM)=0.000 E(CDIH)=13.851 E(NOE )=11.976 | ------------------------------------------------------------------------------- %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H2 " only 1.50 A apart %atoms " -109 -LEU -HG " and "WAT1-526 -TIP3-H1 " only 1.44 A apart NBONDS: found 594699 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H2 " only 1.30 A apart NBONDS: found 596450 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -5 -THR -OG1 " and "WAT1-955 -TIP3-H1 " only 1.44 A apart %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H2 " only 1.34 A apart %atoms " -82 -ASP -HB2 " and "WAT1-331 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-666 -TIP3-OH2 " and "WAT1-685 -TIP3-H2 " only 1.47 A apart NBONDS: found 598158 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=660.554 E(kin)=8201.249 temperature=506.139 | | Etotal =-7540.696 grad(E)=34.358 E(BOND)=2220.582 E(ANGL)=2043.225 | | E(DIHE)=1164.239 E(IMPR)=196.119 E(VDW )=441.178 E(ELEC)=-13642.579 | | E(HARM)=0.000 E(CDIH)=3.803 E(NOE )=32.736 | ------------------------------------------------------------------------------- %atoms " -60 -TRP -HZ2 " and "WAT1-466 -TIP3-H1 " only 1.45 A apart %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H2 " only 1.49 A apart %atoms " -82 -ASP -HB2 " and "WAT1-331 -TIP3-H2 " only 1.47 A apart %atoms " -109 -LEU -HD11" and "WAT1-564 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-24 -TIP3-H2 " and "WAT1-382 -TIP3-H1 " only 1.49 A apart NBONDS: found 599914 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -60 -TRP -HZ2 " and "WAT1-466 -TIP3-H1 " only 1.42 A apart %atoms " -82 -ASP -HB2 " and "WAT1-331 -TIP3-H2 " only 1.44 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.43 A apart %atoms " -93 -ALA -HB1 " and "WAT1-775 -TIP3-H2 " only 1.49 A apart %atoms " -109 -LEU -HD11" and "WAT1-564 -TIP3-H1 " only 1.27 A apart %atoms "WAT1-71 -TIP3-H2 " and "WAT1-224 -TIP3-H2 " only 1.33 A apart NBONDS: found 601786 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -60 -TRP -HZ2 " and "WAT1-466 -TIP3-H1 " only 1.40 A apart %atoms " -82 -ASP -HB2 " and "WAT1-331 -TIP3-H2 " only 1.41 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.39 A apart %atoms " -93 -ALA -HB1 " and "WAT1-775 -TIP3-H2 " only 1.35 A apart %atoms " -109 -LEU -HD11" and "WAT1-564 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-71 -TIP3-H2 " and "WAT1-224 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-915 -TIP3-H1 " and "WAT1-1099-TIP3-H2 " only 1.34 A apart NBONDS: found 603490 intra-atom interactions NBONDS: found 7 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=725.469 E(kin)=8067.663 temperature=497.895 | | Etotal =-7342.194 grad(E)=34.325 E(BOND)=2239.944 E(ANGL)=2067.537 | | E(DIHE)=1182.417 E(IMPR)=201.707 E(VDW )=398.659 E(ELEC)=-13454.330 | | E(HARM)=0.000 E(CDIH)=6.297 E(NOE )=15.574 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.30 A apart %atoms " -93 -ALA -HB1 " and "WAT1-775 -TIP3-H2 " only 1.37 A apart %atoms " -96 -GLN -HG1 " and "WAT1-1153-TIP3-H2 " only 1.45 A apart %atoms " -109 -LEU -HD11" and "WAT1-564 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-30 -TIP3-H1 " and "WAT1-213 -TIP3-H2 " only 1.38 A apart NBONDS: found 605256 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -19 -GLN -OE1 " and "WAT1-141 -TIP3-H2 " only 1.48 A apart %atoms " -37 -THR -O " and "WAT1-444 -TIP3-H2 " only 1.47 A apart %atoms " -66 -ARG -HE " and " -66 -ARG -HH21" only 1.48 A apart %atoms " -93 -ALA -HB1 " and "WAT1-775 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-30 -TIP3-H1 " and "WAT1-213 -TIP3-H2 " only 1.32 A apart %atoms "WAT1-778 -TIP3-H1 " and "WAT1-1162-TIP3-OH2 " only 1.47 A apart NBONDS: found 606972 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -110 -GLU -HG1 " and "WAT1-525 -TIP3-H2 " only 1.24 A apart NBONDS: found 608497 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=769.844 E(kin)=8063.813 temperature=497.657 | | Etotal =-7293.969 grad(E)=34.442 E(BOND)=2221.047 E(ANGL)=2093.325 | | E(DIHE)=1190.780 E(IMPR)=214.364 E(VDW )=407.653 E(ELEC)=-13448.337 | | E(HARM)=0.000 E(CDIH)=7.391 E(NOE )=19.808 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.38 A apart %atoms " -110 -GLU -HG1 " and "WAT1-525 -TIP3-H2 " only 1.35 A apart %atoms "WAT1-1074-TIP3-H1 " and "WAT1-1097-TIP3-H1 " only 1.50 A apart NBONDS: found 609990 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-858 -TIP3-H2 " and "WAT1-859 -TIP3-H2 " only 1.46 A apart NBONDS: found 611858 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.46 A apart %atoms " -7 -HIS -O " and "WAT1-1094-TIP3-H2 " only 1.49 A apart %atoms " -78 -ASN -HB1 " and "WAT1-330 -TIP3-H2 " only 1.50 A apart %atoms " -86 -GLN -O " and "WAT1-267 -TIP3-H1 " only 1.46 A apart NBONDS: found 613184 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=753.567 E(kin)=8111.733 temperature=500.614 | | Etotal =-7358.166 grad(E)=34.767 E(BOND)=2243.642 E(ANGL)=2050.999 | | E(DIHE)=1188.804 E(IMPR)=212.698 E(VDW )=514.473 E(ELEC)=-13586.876 | | E(HARM)=0.000 E(CDIH)=7.970 E(NOE )=10.124 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.42 A apart %atoms " -7 -HIS -O " and "WAT1-1094-TIP3-H2 " only 1.49 A apart %atoms " -33 -THR -O " and "WAT1-963 -TIP3-H2 " only 1.48 A apart %atoms " -78 -ASN -HB1 " and "WAT1-330 -TIP3-H2 " only 1.49 A apart %atoms " -96 -GLN -OE1 " and "WAT1-1172-TIP3-H2 " only 1.46 A apart NBONDS: found 614532 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.32 A apart %atoms " -35 -PRO -O " and "WAT1-444 -TIP3-H1 " only 1.50 A apart NBONDS: found 615806 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.22 A apart %atoms " -39 -TYR -HH " and "WAT1-621 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-737 -TIP3-H1 " and "WAT1-782 -TIP3-H2 " only 1.46 A apart NBONDS: found 616734 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.37 A apart %atoms " -39 -TYR -HH " and "WAT1-621 -TIP3-H1 " only 1.43 A apart NBONDS: found 618059 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=628.092 E(kin)=8067.080 temperature=497.859 | | Etotal =-7438.989 grad(E)=34.526 E(BOND)=2251.378 E(ANGL)=2075.624 | | E(DIHE)=1193.598 E(IMPR)=203.659 E(VDW )=364.217 E(ELEC)=-13555.020 | | E(HARM)=0.000 E(CDIH)=7.934 E(NOE )=19.621 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.33 A apart %atoms " -7 -HIS -O " and "WAT1-1017-TIP3-H1 " only 1.46 A apart %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.44 A apart NBONDS: found 619372 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -6 -VAL -HG12" and "WAT1-939 -TIP3-H2 " only 1.45 A apart %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.37 A apart %atoms " -36 -LEU -O " and "WAT1-440 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-514 -TIP3-H1 " and "WAT1-520 -TIP3-H1 " only 1.49 A apart NBONDS: found 620370 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-1138-TIP3-H1 " and "WAT1-1143-TIP3-H1 " only 1.47 A apart NBONDS: found 621136 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=613.798 E(kin)=8044.257 temperature=496.450 | | Etotal =-7430.459 grad(E)=34.616 E(BOND)=2268.722 E(ANGL)=2098.962 | | E(DIHE)=1204.894 E(IMPR)=210.504 E(VDW )=410.503 E(ELEC)=-13642.228 | | E(HARM)=0.000 E(CDIH)=7.071 E(NOE )=11.112 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.01069 -0.01794 0.01705 ang. mom. [amu A/ps] : 147180.70556-608655.59170-249197.68099 kin. ener. [Kcal/mol] : 0.47232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 9258 exclusions and 4748 interactions(1-4) %atoms " -6 -VAL -HG23" and "WAT1-1095-TIP3-H2 " only 1.48 A apart %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.44 A apart %atoms " -54 -GLU -HB1 " and " -58 -LYS -HE2 " only 1.48 A apart %atoms " -104 -PHE -O " and "WAT1-1002-TIP3-H2 " only 1.47 A apart %atoms "WAT1-552 -TIP3-H2 " and "WAT1-724 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-966 -TIP3-OH2 " and "WAT1-1012-TIP3-H1 " only 1.50 A apart %atoms "WAT1-1045-TIP3-H2 " and "WAT1-1050-TIP3-H2 " only 1.45 A apart NBONDS: found 621779 intra-atom interactions NBONDS: found 7 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1568.888 E(kin)=8006.766 temperature=494.136 | | Etotal =-6437.878 grad(E)=35.075 E(BOND)=2268.722 E(ANGL)=2383.844 | | E(DIHE)=1807.341 E(IMPR)=315.756 E(VDW )=410.503 E(ELEC)=-13642.228 | | E(HARM)=0.000 E(CDIH)=7.071 E(NOE )=11.112 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG23" and "WAT1-1095-TIP3-H2 " only 1.42 A apart %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.30 A apart %atoms " -97 -GLY -O " and "WAT1-833 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-236 -TIP3-H1 " and "WAT1-241 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-1109-TIP3-H2 " and "WAT1-1132-TIP3-OH2 " only 1.48 A apart NBONDS: found 621843 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -6 -VAL -HG23" and "WAT1-1095-TIP3-H2 " only 1.47 A apart %atoms " -36 -LEU -HD11" and "WAT1-494 -TIP3-H2 " only 1.32 A apart %atoms "WAT1-60 -TIP3-OH2 " and "WAT1-485 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-225 -TIP3-H2 " and "WAT1-288 -TIP3-H1 " only 1.41 A apart NBONDS: found 622009 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -5 -THR -OG1 " and "WAT1-955 -TIP3-H1 " only 1.42 A apart %atoms " -18 -ASP -OD1 " and "WAT1-222 -TIP3-H2 " only 1.49 A apart %atoms " -44 -ARG -HE " and " -44 -ARG -HH21" only 1.37 A apart %atoms " -101 -GLU -HB2 " and "WAT1-823 -TIP3-H2 " only 1.46 A apart NBONDS: found 621893 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1588.468 E(kin)=8152.738 temperature=503.145 | | Etotal =-6564.269 grad(E)=36.642 E(BOND)=2372.854 E(ANGL)=2256.274 | | E(DIHE)=1746.694 E(IMPR)=248.120 E(VDW )=417.916 E(ELEC)=-13630.548 | | E(HARM)=0.000 E(CDIH)=8.410 E(NOE )=16.011 | ------------------------------------------------------------------------------- %atoms " -5 -THR -OG1 " and "WAT1-955 -TIP3-H1 " only 1.46 A apart %atoms " -81 -GLN -OE1 " and "WAT1-174 -TIP3-H1 " only 1.45 A apart %atoms " -101 -GLU -HB2 " and "WAT1-823 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-76 -TIP3-H2 " and "WAT1-130 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-785 -TIP3-H2 " and "WAT1-786 -TIP3-H2 " only 1.48 A apart NBONDS: found 622046 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -56 -GLU -OE2 " and "WAT1-645 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-66 -TIP3-H1 " and "WAT1-68 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-1141-TIP3-OH2 " and "WAT1-1143-TIP3-H1 " only 1.47 A apart NBONDS: found 621888 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -96 -GLN -O " and "WAT1-779 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-66 -TIP3-H1 " and "WAT1-68 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1041-TIP3-H1 " and "WAT1-1052-TIP3-H1 " only 1.47 A apart NBONDS: found 621658 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1348.275 E(kin)=8138.299 temperature=502.254 | | Etotal =-6790.024 grad(E)=34.337 E(BOND)=2436.396 E(ANGL)=2019.120 | | E(DIHE)=1731.495 E(IMPR)=264.136 E(VDW )=413.035 E(ELEC)=-13674.642 | | E(HARM)=0.000 E(CDIH)=3.113 E(NOE )=17.321 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.03482 0.02779 -0.04893 ang. mom. [amu A/ps] : 47554.34891-719936.84837 141469.34693 kin. ener. [Kcal/mol] : 2.84441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=1292.804 E(kin)=7666.581 temperature=473.142 | | Etotal =-6373.776 grad(E)=34.917 E(BOND)=2436.396 E(ANGL)=2303.300 | | E(DIHE)=1731.495 E(IMPR)=396.204 E(VDW )=413.035 E(ELEC)=-13674.642 | | E(HARM)=0.000 E(CDIH)=3.113 E(NOE )=17.321 | ------------------------------------------------------------------------------- %atoms " -94 -GLU -OE2 " and "WAT1-791 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-66 -TIP3-H1 " and "WAT1-68 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-356 -TIP3-H1 " and "WAT1-549 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-808 -TIP3-H1 " and "WAT1-843 -TIP3-H2 " only 1.37 A apart NBONDS: found 621517 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 621730 intra-atom interactions %atoms " -2 -ALA -O " and "WAT1-1073-TIP3-H1 " only 1.44 A apart %atoms " -56 -GLU -O " and "WAT1-508 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-991 -TIP3-H1 " and "WAT1-1008-TIP3-H1 " only 1.47 A apart NBONDS: found 621809 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=979.971 E(kin)=7695.965 temperature=474.955 | | Etotal =-6715.994 grad(E)=35.868 E(BOND)=2307.946 E(ANGL)=2178.772 | | E(DIHE)=1682.692 E(IMPR)=277.681 E(VDW )=332.722 E(ELEC)=-13512.949 | | E(HARM)=0.000 E(CDIH)=8.395 E(NOE )=8.746 | ------------------------------------------------------------------------------- %atoms "WAT1-79 -TIP3-H1 " and "WAT1-124 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-972 -TIP3-H1 " and "WAT1-1012-TIP3-OH2 " only 1.50 A apart NBONDS: found 622077 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-290 -TIP3-H1 " and "WAT1-318 -TIP3-H1 " only 1.45 A apart NBONDS: found 622180 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.46 A apart %atoms "WAT1-290 -TIP3-H1 " and "WAT1-318 -TIP3-H1 " only 1.42 A apart NBONDS: found 622128 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=791.023 E(kin)=7675.981 temperature=473.722 | | Etotal =-6884.958 grad(E)=34.051 E(BOND)=2439.019 E(ANGL)=1953.491 | | E(DIHE)=1720.131 E(IMPR)=312.812 E(VDW )=344.747 E(ELEC)=-13676.532 | | E(HARM)=0.000 E(CDIH)=6.394 E(NOE )=14.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00106 0.01781 -0.02930 ang. mom. [amu A/ps] : 231112.15395 -72059.52626-148438.32318 kin. ener. [Kcal/mol] : 0.76475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=769.063 E(kin)=7208.529 temperature=444.873 | | Etotal =-6439.466 grad(E)=34.760 E(BOND)=2439.019 E(ANGL)=2242.577 | | E(DIHE)=1720.131 E(IMPR)=469.218 E(VDW )=344.747 E(ELEC)=-13676.532 | | E(HARM)=0.000 E(CDIH)=6.394 E(NOE )=14.980 | ------------------------------------------------------------------------------- %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.46 A apart NBONDS: found 622279 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -63 -GLU -OE1 " and "WAT1-677 -TIP3-H1 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.46 A apart NBONDS: found 622310 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=299.293 E(kin)=7324.704 temperature=452.043 | | Etotal =-7025.411 grad(E)=35.366 E(BOND)=2343.631 E(ANGL)=1968.733 | | E(DIHE)=1697.142 E(IMPR)=346.830 E(VDW )=350.638 E(ELEC)=-13750.208 | | E(HARM)=0.000 E(CDIH)=5.118 E(NOE )=12.705 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG23" and "WAT1-1095-TIP3-H2 " only 1.49 A apart %atoms " -110 -GLU -OE1 " and "WAT1-83 -TIP3-H1 " only 1.49 A apart NBONDS: found 622263 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-976 -TIP3-OH2 " and "WAT1-980 -TIP3-H1 " only 1.45 A apart NBONDS: found 622500 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 622658 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-33.758 E(kin)=7236.130 temperature=446.577 | | Etotal =-7269.889 grad(E)=33.885 E(BOND)=2480.692 E(ANGL)=1872.936 | | E(DIHE)=1701.936 E(IMPR)=321.797 E(VDW )=323.652 E(ELEC)=-13996.362 | | E(HARM)=0.000 E(CDIH)=10.695 E(NOE )=14.766 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00932 0.01204 0.00793 ang. mom. [amu A/ps] : 449194.53585 313918.70058 -9315.77229 kin. ener. [Kcal/mol] : 0.19137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=45.996 E(kin)=6874.123 temperature=424.235 | | Etotal =-6828.127 grad(E)=34.804 E(BOND)=2480.692 E(ANGL)=2153.799 | | E(DIHE)=1701.936 E(IMPR)=482.695 E(VDW )=323.652 E(ELEC)=-13996.362 | | E(HARM)=0.000 E(CDIH)=10.695 E(NOE )=14.766 | ------------------------------------------------------------------------------- %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H1 " only 1.44 A apart %atoms " -87 -ASN -OD1 " and "WAT1-243 -TIP3-H1 " only 1.45 A apart %atoms " -99 -PHE -HZ " and "WAT1-822 -TIP3-H1 " only 1.44 A apart %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.42 A apart NBONDS: found 622920 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -99 -PHE -HZ " and "WAT1-822 -TIP3-H1 " only 1.40 A apart %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.35 A apart NBONDS: found 622799 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.47 A apart %atoms "WAT1-217 -TIP3-H1 " and "WAT1-219 -TIP3-OH2 " only 1.46 A apart NBONDS: found 622761 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-537.739 E(kin)=6922.310 temperature=427.209 | | Etotal =-7460.049 grad(E)=34.407 E(BOND)=2294.595 E(ANGL)=1853.623 | | E(DIHE)=1696.084 E(IMPR)=368.931 E(VDW )=459.223 E(ELEC)=-14158.187 | | E(HARM)=0.000 E(CDIH)=4.219 E(NOE )=21.463 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.44 A apart NBONDS: found 623016 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart %atoms "WAT1-795 -TIP3-H2 " and "WAT1-1158-TIP3-H1 " only 1.49 A apart NBONDS: found 623056 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -18 -ASP -OD1 " and "WAT1-716 -TIP3-H2 " only 1.45 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.50 A apart NBONDS: found 623229 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-788.655 E(kin)=6938.077 temperature=428.182 | | Etotal =-7726.731 grad(E)=32.856 E(BOND)=2322.925 E(ANGL)=1656.398 | | E(DIHE)=1692.706 E(IMPR)=343.408 E(VDW )=315.693 E(ELEC)=-14075.942 | | E(HARM)=0.000 E(CDIH)=5.385 E(NOE )=12.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.01471 -0.02169 0.00989 ang. mom. [amu A/ps] :-139061.98742 194204.97926 283661.10366 kin. ener. [Kcal/mol] : 0.50960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-903.474 E(kin)=6405.364 temperature=395.306 | | Etotal =-7308.838 grad(E)=33.839 E(BOND)=2322.925 E(ANGL)=1902.587 | | E(DIHE)=1692.706 E(IMPR)=515.113 E(VDW )=315.693 E(ELEC)=-14075.942 | | E(HARM)=0.000 E(CDIH)=5.385 E(NOE )=12.695 | ------------------------------------------------------------------------------- NBONDS: found 623641 intra-atom interactions %atoms " -42 -TRP -HZ3 " and "WAT1-187 -TIP3-H2 " only 1.47 A apart %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.40 A apart %atoms " -109 -LEU -HD21" and "WAT1-570 -TIP3-H2 " only 1.48 A apart NBONDS: found 624052 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1414.651 E(kin)=6523.523 temperature=402.598 | | Etotal =-7938.174 grad(E)=33.905 E(BOND)=2130.762 E(ANGL)=1692.776 | | E(DIHE)=1689.079 E(IMPR)=359.058 E(VDW )=367.348 E(ELEC)=-14191.964 | | E(HARM)=0.000 E(CDIH)=8.401 E(NOE )=6.367 | ------------------------------------------------------------------------------- %atoms " -15 -LEU -HD23" and " -107 -SER -HN " only 1.47 A apart %atoms " -108 -ASN -HN " and " -108 -ASN -HD21" only 1.41 A apart %atoms " -109 -LEU -HD21" and "WAT1-570 -TIP3-H2 " only 1.47 A apart NBONDS: found 624199 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -30 -GLY -O " and "WAT1-1004-TIP3-H2 " only 1.46 A apart NBONDS: found 624637 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -87 -ASN -O " and "WAT1-266 -TIP3-H2 " only 1.49 A apart NBONDS: found 624923 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1658.659 E(kin)=6540.858 temperature=403.668 | | Etotal =-8199.517 grad(E)=31.655 E(BOND)=2254.119 E(ANGL)=1522.302 | | E(DIHE)=1689.526 E(IMPR)=323.533 E(VDW )=404.698 E(ELEC)=-14412.869 | | E(HARM)=0.000 E(CDIH)=7.273 E(NOE )=11.900 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.00310 -0.02808 -0.01249 ang. mom. [amu A/ps] : 93988.86245 318044.35479-326614.76428 kin. ener. [Kcal/mol] : 0.61966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-1730.646 E(kin)=6084.449 temperature=375.501 | | Etotal =-7815.096 grad(E)=32.729 E(BOND)=2254.119 E(ANGL)=1744.957 | | E(DIHE)=1689.526 E(IMPR)=485.299 E(VDW )=404.698 E(ELEC)=-14412.869 | | E(HARM)=0.000 E(CDIH)=7.273 E(NOE )=11.900 | ------------------------------------------------------------------------------- NBONDS: found 625601 intra-atom interactions %atoms "WAT1-252 -TIP3-H2 " and "WAT1-266 -TIP3-H1 " only 1.44 A apart NBONDS: found 626111 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2258.550 E(kin)=6045.836 temperature=373.118 | | Etotal =-8304.387 grad(E)=33.473 E(BOND)=2028.100 E(ANGL)=1656.850 | | E(DIHE)=1696.308 E(IMPR)=359.030 E(VDW )=467.700 E(ELEC)=-14521.980 | | E(HARM)=0.000 E(CDIH)=2.391 E(NOE )=7.213 | ------------------------------------------------------------------------------- %atoms " -91 -SER -OG " and "WAT1-728 -TIP3-H2 " only 1.49 A apart %atoms " -98 -LYS -O " and "WAT1-797 -TIP3-H2 " only 1.49 A apart NBONDS: found 626522 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -42 -TRP -HZ3 " and "WAT1-187 -TIP3-H2 " only 1.50 A apart NBONDS: found 627005 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 627509 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2537.294 E(kin)=6142.704 temperature=379.096 | | Etotal =-8679.998 grad(E)=31.451 E(BOND)=2163.831 E(ANGL)=1460.467 | | E(DIHE)=1671.325 E(IMPR)=311.719 E(VDW )=595.763 E(ELEC)=-14893.985 | | E(HARM)=0.000 E(CDIH)=3.594 E(NOE )=7.288 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.02441 -0.03662 -0.01870 ang. mom. [amu A/ps] : 45182.70532 303475.47018 40962.42238 kin. ener. [Kcal/mol] : 1.48519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-2647.335 E(kin)=5653.887 temperature=348.929 | | Etotal =-8301.222 grad(E)=32.871 E(BOND)=2163.831 E(ANGL)=1683.383 | | E(DIHE)=1671.325 E(IMPR)=467.578 E(VDW )=595.763 E(ELEC)=-14893.985 | | E(HARM)=0.000 E(CDIH)=3.594 E(NOE )=7.288 | ------------------------------------------------------------------------------- %atoms "WAT1-76 -TIP3-OH2 " and "WAT1-123 -TIP3-H1 " only 1.49 A apart NBONDS: found 627508 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -42 -TRP -HZ3 " and "WAT1-187 -TIP3-H2 " only 1.48 A apart NBONDS: found 627705 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3138.454 E(kin)=5662.290 temperature=349.447 | | Etotal =-8800.744 grad(E)=33.773 E(BOND)=2052.469 E(ANGL)=1540.918 | | E(DIHE)=1696.100 E(IMPR)=312.850 E(VDW )=603.020 E(ELEC)=-15012.802 | | E(HARM)=0.000 E(CDIH)=1.508 E(NOE )=5.194 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HZ3 " and "WAT1-187 -TIP3-H2 " only 1.46 A apart %atoms " -75 -GLU -HB1 " and "WAT1-822 -TIP3-H1 " only 1.48 A apart %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.30 A apart NBONDS: found 627915 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.36 A apart NBONDS: found 628002 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.30 A apart %atoms " -101 -GLU -OE2 " and "WAT1-842 -TIP3-H1 " only 1.47 A apart NBONDS: found 628337 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3413.185 E(kin)=5674.882 temperature=350.224 | | Etotal =-9088.067 grad(E)=31.317 E(BOND)=2106.472 E(ANGL)=1356.125 | | E(DIHE)=1697.580 E(IMPR)=297.707 E(VDW )=521.593 E(ELEC)=-15088.909 | | E(HARM)=0.000 E(CDIH)=6.362 E(NOE )=15.003 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.01163 -0.00022 0.00468 ang. mom. [amu A/ps] : -83866.16495 -868.38123 42219.66578 kin. ener. [Kcal/mol] : 0.10214 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-3453.916 E(kin)=5304.440 temperature=327.363 | | Etotal =-8758.356 grad(E)=32.931 E(BOND)=2106.472 E(ANGL)=1561.137 | | E(DIHE)=1697.580 E(IMPR)=422.406 E(VDW )=521.593 E(ELEC)=-15088.909 | | E(HARM)=0.000 E(CDIH)=6.362 E(NOE )=15.003 | ------------------------------------------------------------------------------- %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.49 A apart NBONDS: found 628497 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-248 -TIP3-OH2 " and "WAT1-256 -TIP3-H1 " only 1.48 A apart NBONDS: found 628229 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4051.328 E(kin)=5277.169 temperature=325.680 | | Etotal =-9328.496 grad(E)=32.634 E(BOND)=1924.181 E(ANGL)=1413.756 | | E(DIHE)=1683.081 E(IMPR)=312.225 E(VDW )=565.148 E(ELEC)=-15233.278 | | E(HARM)=0.000 E(CDIH)=0.942 E(NOE )=5.449 | ------------------------------------------------------------------------------- NBONDS: found 628415 intra-atom interactions %atoms " -68 -ASN -OD1 " and "WAT1-658 -TIP3-H1 " only 1.47 A apart NBONDS: found 628651 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4326.965 E(kin)=5340.643 temperature=329.597 | | Etotal =-9667.608 grad(E)=30.799 E(BOND)=1973.792 E(ANGL)=1308.540 | | E(DIHE)=1657.799 E(IMPR)=338.469 E(VDW )=578.542 E(ELEC)=-15538.493 | | E(HARM)=0.000 E(CDIH)=4.115 E(NOE )=9.628 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.01799 0.00460 0.02387 ang. mom. [amu A/ps] : 31606.84818 1831.65094-205282.10800 kin. ener. [Kcal/mol] : 0.59411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-4385.217 E(kin)=4964.208 temperature=306.365 | | Etotal =-9349.425 grad(E)=32.791 E(BOND)=1973.792 E(ANGL)=1506.881 | | E(DIHE)=1657.799 E(IMPR)=458.312 E(VDW )=578.542 E(ELEC)=-15538.493 | | E(HARM)=0.000 E(CDIH)=4.115 E(NOE )=9.628 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.48 A apart NBONDS: found 629540 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 629800 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4944.983 E(kin)=4853.548 temperature=299.536 | | Etotal =-9798.531 grad(E)=32.537 E(BOND)=1826.888 E(ANGL)=1353.583 | | E(DIHE)=1673.838 E(IMPR)=278.446 E(VDW )=596.803 E(ELEC)=-15536.242 | | E(HARM)=0.000 E(CDIH)=0.991 E(NOE )=7.162 | ------------------------------------------------------------------------------- %atoms " -113 -HIS -O " and "WAT1-106 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-787 -TIP3-OH2 " and "WAT1-872 -TIP3-H1 " only 1.50 A apart NBONDS: found 630310 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -44 -ARG -O " and "WAT1-92 -TIP3-H2 " only 1.46 A apart %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-191 -TIP3-H1 " and "WAT1-194 -TIP3-H2 " only 1.41 A apart NBONDS: found 631009 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5241.043 E(kin)=4973.944 temperature=306.966 | | Etotal =-10214.987 grad(E)=30.452 E(BOND)=1831.670 E(ANGL)=1195.768 | | E(DIHE)=1674.999 E(IMPR)=268.594 E(VDW )=668.503 E(ELEC)=-15873.015 | | E(HARM)=0.000 E(CDIH)=5.619 E(NOE )=12.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00646 0.02167 0.03307 ang. mom. [amu A/ps] : -47768.35381-122529.85795 276683.82727 kin. ener. [Kcal/mol] : 1.04268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-5458.556 E(kin)=4476.250 temperature=276.251 | | Etotal =-9934.806 grad(E)=32.875 E(BOND)=1831.670 E(ANGL)=1375.404 | | E(DIHE)=1674.999 E(IMPR)=369.139 E(VDW )=668.503 E(ELEC)=-15873.015 | | E(HARM)=0.000 E(CDIH)=5.619 E(NOE )=12.875 | ------------------------------------------------------------------------------- %atoms " -87 -ASN -OD1 " and "WAT1-243 -TIP3-H1 " only 1.49 A apart %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.43 A apart NBONDS: found 631899 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.49 A apart NBONDS: found 632312 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5950.621 E(kin)=4443.742 temperature=274.245 | | Etotal =-10394.363 grad(E)=32.453 E(BOND)=1751.208 E(ANGL)=1221.918 | | E(DIHE)=1673.389 E(IMPR)=301.353 E(VDW )=704.880 E(ELEC)=-16052.925 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=4.940 | ------------------------------------------------------------------------------- NBONDS: found 632939 intra-atom interactions %atoms " -81 -GLN -OE1 " and "WAT1-174 -TIP3-H1 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.48 A apart NBONDS: found 633609 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6149.058 E(kin)=4463.713 temperature=275.477 | | Etotal =-10612.770 grad(E)=30.903 E(BOND)=1807.512 E(ANGL)=1105.884 | | E(DIHE)=1675.127 E(IMPR)=278.726 E(VDW )=835.835 E(ELEC)=-16324.411 | | E(HARM)=0.000 E(CDIH)=2.993 E(NOE )=5.563 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.01829 0.00515 0.01641 ang. mom. [amu A/ps] : 300155.12257-155711.02706 70563.45883 kin. ener. [Kcal/mol] : 0.40941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-6348.918 E(kin)=3992.380 temperature=246.389 | | Etotal =-10341.298 grad(E)=34.084 E(BOND)=1807.512 E(ANGL)=1275.621 | | E(DIHE)=1675.127 E(IMPR)=380.462 E(VDW )=835.835 E(ELEC)=-16324.411 | | E(HARM)=0.000 E(CDIH)=2.993 E(NOE )=5.563 | ------------------------------------------------------------------------------- NBONDS: found 634528 intra-atom interactions %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.45 A apart NBONDS: found 634313 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6838.340 E(kin)=4031.688 temperature=248.815 | | Etotal =-10870.028 grad(E)=33.131 E(BOND)=1629.281 E(ANGL)=1183.993 | | E(DIHE)=1676.158 E(IMPR)=296.577 E(VDW )=676.664 E(ELEC)=-16341.817 | | E(HARM)=0.000 E(CDIH)=3.909 E(NOE )=5.207 | ------------------------------------------------------------------------------- %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.36 A apart NBONDS: found 634417 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.41 A apart NBONDS: found 634912 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6982.434 E(kin)=4124.888 temperature=254.567 | | Etotal =-11107.322 grad(E)=30.887 E(BOND)=1601.098 E(ANGL)=1036.297 | | E(DIHE)=1669.750 E(IMPR)=279.681 E(VDW )=727.959 E(ELEC)=-16439.396 | | E(HARM)=0.000 E(CDIH)=5.671 E(NOE )=11.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.03084 -0.04368 -0.02880 ang. mom. [amu A/ps] :-163836.14014-239465.97900 152626.96674 kin. ener. [Kcal/mol] : 2.39614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-7252.157 E(kin)=3662.621 temperature=226.038 | | Etotal =-10914.778 grad(E)=33.522 E(BOND)=1601.098 E(ANGL)=1197.918 | | E(DIHE)=1669.750 E(IMPR)=310.605 E(VDW )=727.959 E(ELEC)=-16439.396 | | E(HARM)=0.000 E(CDIH)=5.671 E(NOE )=11.617 | ------------------------------------------------------------------------------- NBONDS: found 635664 intra-atom interactions %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.39 A apart NBONDS: found 635870 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7711.072 E(kin)=3635.374 temperature=224.357 | | Etotal =-11346.445 grad(E)=32.783 E(BOND)=1525.060 E(ANGL)=1078.747 | | E(DIHE)=1678.932 E(IMPR)=268.174 E(VDW )=722.558 E(ELEC)=-16628.715 | | E(HARM)=0.000 E(CDIH)=2.047 E(NOE )=6.751 | ------------------------------------------------------------------------------- %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.36 A apart NBONDS: found 636481 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -44 -ARG -O " and "WAT1-92 -TIP3-H2 " only 1.45 A apart NBONDS: found 637138 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7926.047 E(kin)=3668.763 temperature=226.417 | | Etotal =-11594.810 grad(E)=30.680 E(BOND)=1527.501 E(ANGL)=955.776 | | E(DIHE)=1663.772 E(IMPR)=256.206 E(VDW )=848.375 E(ELEC)=-16852.041 | | E(HARM)=0.000 E(CDIH)=1.555 E(NOE )=4.046 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00342 0.00118 -0.02344 ang. mom. [amu A/ps] :-131216.51156 -28720.16974 252920.48647 kin. ener. [Kcal/mol] : 0.36531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-8210.664 E(kin)=3293.654 temperature=203.267 | | Etotal =-11504.317 grad(E)=32.024 E(BOND)=1527.501 E(ANGL)=1046.269 | | E(DIHE)=1663.772 E(IMPR)=256.206 E(VDW )=848.375 E(ELEC)=-16852.041 | | E(HARM)=0.000 E(CDIH)=1.555 E(NOE )=4.046 | ------------------------------------------------------------------------------- NBONDS: found 638005 intra-atom interactions %atoms " -31 -LYS -HN " and " -31 -LYS -HD1 " only 1.49 A apart NBONDS: found 638520 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8640.902 E(kin)=3232.731 temperature=199.508 | | Etotal =-11873.634 grad(E)=31.282 E(BOND)=1387.614 E(ANGL)=981.628 | | E(DIHE)=1677.241 E(IMPR)=227.807 E(VDW )=819.632 E(ELEC)=-16977.172 | | E(HARM)=0.000 E(CDIH)=2.106 E(NOE )=7.510 | ------------------------------------------------------------------------------- %atoms " -90 -ILE -HA " and "WAT1-791 -TIP3-H1 " only 1.46 A apart NBONDS: found 639036 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8786.145 E(kin)=3292.640 temperature=203.205 | | Etotal =-12078.785 grad(E)=29.888 E(BOND)=1398.498 E(ANGL)=887.694 | | E(DIHE)=1671.730 E(IMPR)=218.261 E(VDW )=848.926 E(ELEC)=-17115.476 | | E(HARM)=0.000 E(CDIH)=2.620 E(NOE )=8.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.02447 0.01829 -0.01364 ang. mom. [amu A/ps] : -95441.54241-157232.94334 102691.03811 kin. ener. [Kcal/mol] : 0.72713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-9260.580 E(kin)=2818.205 temperature=173.925 | | Etotal =-12078.785 grad(E)=29.888 E(BOND)=1398.498 E(ANGL)=887.694 | | E(DIHE)=1671.730 E(IMPR)=218.261 E(VDW )=848.926 E(ELEC)=-17115.476 | | E(HARM)=0.000 E(CDIH)=2.620 E(NOE )=8.961 | ------------------------------------------------------------------------------- NBONDS: found 640195 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.39 A apart NBONDS: found 640431 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9576.129 E(kin)=2846.223 temperature=175.654 | | Etotal =-12422.352 grad(E)=29.269 E(BOND)=1316.712 E(ANGL)=842.674 | | E(DIHE)=1668.816 E(IMPR)=206.498 E(VDW )=924.314 E(ELEC)=-17386.531 | | E(HARM)=0.000 E(CDIH)=1.432 E(NOE )=3.733 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.49 A apart NBONDS: found 641184 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9695.101 E(kin)=2880.672 temperature=177.780 | | Etotal =-12575.773 grad(E)=28.126 E(BOND)=1288.586 E(ANGL)=792.417 | | E(DIHE)=1658.857 E(IMPR)=197.085 E(VDW )=969.124 E(ELEC)=-17492.410 | | E(HARM)=0.000 E(CDIH)=2.096 E(NOE )=8.472 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.01744 0.02461 0.00162 ang. mom. [amu A/ps] : 110542.38026 -27851.67950-307402.43666 kin. ener. [Kcal/mol] : 0.59279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-10187.118 E(kin)=2388.655 temperature=147.415 | | Etotal =-12575.773 grad(E)=28.126 E(BOND)=1288.586 E(ANGL)=792.417 | | E(DIHE)=1658.857 E(IMPR)=197.085 E(VDW )=969.124 E(ELEC)=-17492.410 | | E(HARM)=0.000 E(CDIH)=2.096 E(NOE )=8.472 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.48 A apart %atoms " -94 -GLU -HB1 " and "WAT1-736 -TIP3-H1 " only 1.44 A apart NBONDS: found 641982 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.44 A apart NBONDS: found 642054 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10485.876 E(kin)=2447.214 temperature=151.029 | | Etotal =-12933.090 grad(E)=27.433 E(BOND)=1214.659 E(ANGL)=752.501 | | E(DIHE)=1665.265 E(IMPR)=186.802 E(VDW )=934.329 E(ELEC)=-17691.115 | | E(HARM)=0.000 E(CDIH)=0.782 E(NOE )=3.686 | ------------------------------------------------------------------------------- NBONDS: found 642782 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10615.939 E(kin)=2445.648 temperature=150.933 | | Etotal =-13061.588 grad(E)=26.854 E(BOND)=1222.940 E(ANGL)=714.413 | | E(DIHE)=1661.823 E(IMPR)=163.454 E(VDW )=970.398 E(ELEC)=-17802.674 | | E(HARM)=0.000 E(CDIH)=1.576 E(NOE )=6.483 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00452 -0.01443 -0.00232 ang. mom. [amu A/ps] : 32977.46594-111703.95409 -20541.01057 kin. ener. [Kcal/mol] : 0.15206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-11033.316 E(kin)=2028.271 temperature=125.174 | | Etotal =-13061.588 grad(E)=26.854 E(BOND)=1222.940 E(ANGL)=714.413 | | E(DIHE)=1661.823 E(IMPR)=163.454 E(VDW )=970.398 E(ELEC)=-17802.674 | | E(HARM)=0.000 E(CDIH)=1.576 E(NOE )=6.483 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.42 A apart %atoms " -108 -ASN -OD1 " and "WAT1-714 -TIP3-H1 " only 1.50 A apart NBONDS: found 643886 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11372.036 E(kin)=2048.466 temperature=126.421 | | Etotal =-13420.501 grad(E)=25.046 E(BOND)=1124.193 E(ANGL)=639.119 | | E(DIHE)=1660.396 E(IMPR)=163.710 E(VDW )=986.081 E(ELEC)=-17999.556 | | E(HARM)=0.000 E(CDIH)=1.397 E(NOE )=4.159 | ------------------------------------------------------------------------------- NBONDS: found 645084 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11486.004 E(kin)=2027.944 temperature=125.154 | | Etotal =-13513.948 grad(E)=26.018 E(BOND)=1145.380 E(ANGL)=646.270 | | E(DIHE)=1654.038 E(IMPR)=156.663 E(VDW )=1087.499 E(ELEC)=-18208.956 | | E(HARM)=0.000 E(CDIH)=1.012 E(NOE )=4.145 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00361 -0.00611 0.01928 ang. mom. [amu A/ps] :-120409.60058-166459.16228 19300.48966 kin. ener. [Kcal/mol] : 0.27428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-11878.698 E(kin)=1635.250 temperature=100.919 | | Etotal =-13513.948 grad(E)=26.018 E(BOND)=1145.380 E(ANGL)=646.270 | | E(DIHE)=1654.038 E(IMPR)=156.663 E(VDW )=1087.499 E(ELEC)=-18208.956 | | E(HARM)=0.000 E(CDIH)=1.012 E(NOE )=4.145 | ------------------------------------------------------------------------------- NBONDS: found 646581 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12278.770 E(kin)=1656.244 temperature=102.215 | | Etotal =-13935.014 grad(E)=22.930 E(BOND)=1008.626 E(ANGL)=535.205 | | E(DIHE)=1649.439 E(IMPR)=142.978 E(VDW )=1044.985 E(ELEC)=-18321.952 | | E(HARM)=0.000 E(CDIH)=1.849 E(NOE )=3.857 | ------------------------------------------------------------------------------- NBONDS: found 647130 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 648484 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12355.233 E(kin)=1634.889 temperature=100.897 | | Etotal =-13990.122 grad(E)=23.807 E(BOND)=1020.507 E(ANGL)=550.673 | | E(DIHE)=1648.557 E(IMPR)=148.238 E(VDW )=1083.509 E(ELEC)=-18447.861 | | E(HARM)=0.000 E(CDIH)=0.847 E(NOE )=5.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : 0.00971 -0.00993 -0.00858 ang. mom. [amu A/ps] : 120281.16982 67482.27141 -47599.87385 kin. ener. [Kcal/mol] : 0.17323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-12767.958 E(kin)=1222.164 temperature=75.426 | | Etotal =-13990.122 grad(E)=23.807 E(BOND)=1020.507 E(ANGL)=550.673 | | E(DIHE)=1648.557 E(IMPR)=148.238 E(VDW )=1083.509 E(ELEC)=-18447.861 | | E(HARM)=0.000 E(CDIH)=0.847 E(NOE )=5.408 | ------------------------------------------------------------------------------- NBONDS: found 649514 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13177.588 E(kin)=1264.942 temperature=78.066 | | Etotal =-14442.530 grad(E)=19.956 E(BOND)=914.641 E(ANGL)=445.430 | | E(DIHE)=1646.686 E(IMPR)=117.893 E(VDW )=1102.186 E(ELEC)=-18673.926 | | E(HARM)=0.000 E(CDIH)=0.817 E(NOE )=3.743 | ------------------------------------------------------------------------------- NBONDS: found 651358 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13241.287 E(kin)=1228.381 temperature=75.809 | | Etotal =-14469.668 grad(E)=21.182 E(BOND)=934.396 E(ANGL)=464.501 | | E(DIHE)=1642.880 E(IMPR)=121.763 E(VDW )=1216.842 E(ELEC)=-18853.282 | | E(HARM)=0.000 E(CDIH)=0.987 E(NOE )=2.246 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.00172 0.01944 0.00632 ang. mom. [amu A/ps] : 66168.90778 -40859.51910 3358.42532 kin. ener. [Kcal/mol] : 0.27332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-13671.059 E(kin)=798.609 temperature=49.286 | | Etotal =-14469.668 grad(E)=21.182 E(BOND)=934.396 E(ANGL)=464.501 | | E(DIHE)=1642.880 E(IMPR)=121.763 E(VDW )=1216.842 E(ELEC)=-18853.282 | | E(HARM)=0.000 E(CDIH)=0.987 E(NOE )=2.246 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14063.899 E(kin)=852.182 temperature=52.592 | | Etotal =-14916.081 grad(E)=16.648 E(BOND)=821.225 E(ANGL)=353.813 | | E(DIHE)=1645.086 E(IMPR)=95.280 E(VDW )=1187.277 E(ELEC)=-19022.099 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=2.845 | ------------------------------------------------------------------------------- NBONDS: found 652237 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14135.803 E(kin)=810.631 temperature=50.028 | | Etotal =-14946.434 grad(E)=18.150 E(BOND)=820.365 E(ANGL)=366.661 | | E(DIHE)=1645.818 E(IMPR)=101.931 E(VDW )=1215.066 E(ELEC)=-19099.349 | | E(HARM)=0.000 E(CDIH)=0.666 E(NOE )=2.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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 5436 SELRPN: 1857 atoms have been selected out of 5436 SELRPN: 1857 atoms have been selected out of 5436 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 SELRPN: 5436 atoms have been selected out of 5436 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 SELRPN: 116 atoms have been selected out of 5436 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5436 atoms have been selected out of 5436 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] : -20.28138 -0.83154 -20.82303 velocity [A/ps] : -0.01087 0.00226 0.00590 ang. mom. [amu A/ps] : -74139.29897 -19912.93170 -56814.70421 kin. ener. [Kcal/mol] : 0.10264 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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)=-14538.563 E(kin)=407.871 temperature=25.172 | | Etotal =-14946.434 grad(E)=18.150 E(BOND)=820.365 E(ANGL)=366.661 | | E(DIHE)=1645.818 E(IMPR)=101.931 E(VDW )=1215.066 E(ELEC)=-19099.349 | | E(HARM)=0.000 E(CDIH)=0.666 E(NOE )=2.408 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14930.201 E(kin)=447.297 temperature=27.605 | | Etotal =-15377.499 grad(E)=12.439 E(BOND)=709.008 E(ANGL)=248.959 | | E(DIHE)=1642.608 E(IMPR)=77.750 E(VDW )=1231.846 E(ELEC)=-19290.763 | | E(HARM)=0.000 E(CDIH)=0.432 E(NOE )=2.660 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.48 A apart NBONDS: found 654346 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15005.220 E(kin)=410.873 temperature=25.357 | | Etotal =-15416.093 grad(E)=13.613 E(BOND)=711.316 E(ANGL)=266.569 | | E(DIHE)=1641.602 E(IMPR)=78.291 E(VDW )=1323.650 E(ELEC)=-19441.101 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=2.495 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.28138 -0.83154 -20.82303 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= 16308 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15416.093 grad(E)=13.613 E(BOND)=711.316 E(ANGL)=266.569 | | E(DIHE)=1641.602 E(IMPR)=78.291 E(VDW )=1323.650 E(ELEC)=-19441.101 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=2.495 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15429.399 grad(E)=13.004 E(BOND)=706.497 E(ANGL)=260.025 | | E(DIHE)=1641.621 E(IMPR)=76.297 E(VDW )=1323.617 E(ELEC)=-19441.005 | | E(HARM)=0.000 E(CDIH)=1.055 E(NOE )=2.494 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15521.495 grad(E)=8.330 E(BOND)=670.851 E(ANGL)=213.203 | | E(DIHE)=1641.848 E(IMPR)=66.048 E(VDW )=1323.375 E(ELEC)=-19440.144 | | E(HARM)=0.000 E(CDIH)=0.840 E(NOE )=2.485 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15566.892 grad(E)=8.171 E(BOND)=644.789 E(ANGL)=184.456 | | E(DIHE)=1642.315 E(IMPR)=74.167 E(VDW )=1323.219 E(ELEC)=-19438.981 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=2.475 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-15597.023 grad(E)=9.287 E(BOND)=619.495 E(ANGL)=175.243 | | E(DIHE)=1642.506 E(IMPR)=78.546 E(VDW )=1321.948 E(ELEC)=-19437.864 | | E(HARM)=0.000 E(CDIH)=0.649 E(NOE )=2.453 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15604.481 grad(E)=5.913 E(BOND)=625.175 E(ANGL)=175.835 | | E(DIHE)=1642.439 E(IMPR)=64.858 E(VDW )=1322.308 E(ELEC)=-19438.207 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=2.460 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15635.109 grad(E)=3.728 E(BOND)=606.984 E(ANGL)=169.009 | | E(DIHE)=1642.277 E(IMPR)=60.347 E(VDW )=1321.043 E(ELEC)=-19437.899 | | E(HARM)=0.000 E(CDIH)=0.688 E(NOE )=2.442 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15648.839 grad(E)=3.949 E(BOND)=594.312 E(ANGL)=168.804 | | E(DIHE)=1642.117 E(IMPR)=60.667 E(VDW )=1319.614 E(ELEC)=-19437.518 | | E(HARM)=0.000 E(CDIH)=0.742 E(NOE )=2.422 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15667.641 grad(E)=4.035 E(BOND)=583.252 E(ANGL)=162.766 | | E(DIHE)=1642.128 E(IMPR)=61.227 E(VDW )=1317.851 E(ELEC)=-19437.983 | | E(HARM)=0.000 E(CDIH)=0.733 E(NOE )=2.385 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15667.688 grad(E)=3.840 E(BOND)=583.484 E(ANGL)=162.846 | | E(DIHE)=1642.125 E(IMPR)=60.768 E(VDW )=1317.930 E(ELEC)=-19437.961 | | E(HARM)=0.000 E(CDIH)=0.733 E(NOE )=2.387 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15672.901 grad(E)=5.283 E(BOND)=581.199 E(ANGL)=160.207 | | E(DIHE)=1642.310 E(IMPR)=63.780 E(VDW )=1315.992 E(ELEC)=-19439.418 | | E(HARM)=0.000 E(CDIH)=0.683 E(NOE )=2.346 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-15678.125 grad(E)=2.653 E(BOND)=580.549 E(ANGL)=159.987 | | E(DIHE)=1642.229 E(IMPR)=58.099 E(VDW )=1316.759 E(ELEC)=-19438.812 | | E(HARM)=0.000 E(CDIH)=0.703 E(NOE )=2.362 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15685.132 grad(E)=1.569 E(BOND)=578.857 E(ANGL)=157.726 | | E(DIHE)=1642.251 E(IMPR)=56.827 E(VDW )=1316.029 E(ELEC)=-19439.854 | | E(HARM)=0.000 E(CDIH)=0.687 E(NOE )=2.345 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15686.518 grad(E)=1.920 E(BOND)=578.639 E(ANGL)=157.388 | | E(DIHE)=1642.279 E(IMPR)=57.180 E(VDW )=1315.554 E(ELEC)=-19440.568 | | E(HARM)=0.000 E(CDIH)=0.677 E(NOE )=2.334 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15692.540 grad(E)=1.589 E(BOND)=576.716 E(ANGL)=156.496 | | E(DIHE)=1642.240 E(IMPR)=56.547 E(VDW )=1314.547 E(ELEC)=-19442.085 | | E(HARM)=0.000 E(CDIH)=0.693 E(NOE )=2.305 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15693.497 grad(E)=2.256 E(BOND)=576.310 E(ANGL)=156.807 | | E(DIHE)=1642.225 E(IMPR)=57.162 E(VDW )=1313.983 E(ELEC)=-19442.976 | | E(HARM)=0.000 E(CDIH)=0.703 E(NOE )=2.289 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15700.435 grad(E)=2.769 E(BOND)=574.337 E(ANGL)=156.051 | | E(DIHE)=1642.194 E(IMPR)=57.614 E(VDW )=1312.027 E(ELEC)=-19445.607 | | E(HARM)=0.000 E(CDIH)=0.708 E(NOE )=2.240 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15700.435 grad(E)=2.753 E(BOND)=574.339 E(ANGL)=156.048 | | E(DIHE)=1642.195 E(IMPR)=57.589 E(VDW )=1312.038 E(ELEC)=-19445.592 | | E(HARM)=0.000 E(CDIH)=0.708 E(NOE )=2.240 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15707.344 grad(E)=2.280 E(BOND)=573.947 E(ANGL)=155.662 | | E(DIHE)=1642.216 E(IMPR)=56.717 E(VDW )=1309.990 E(ELEC)=-19448.757 | | E(HARM)=0.000 E(CDIH)=0.684 E(NOE )=2.196 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15707.344 grad(E)=2.270 E(BOND)=573.942 E(ANGL)=155.658 | | E(DIHE)=1642.216 E(IMPR)=56.705 E(VDW )=1309.999 E(ELEC)=-19448.743 | | E(HARM)=0.000 E(CDIH)=0.684 E(NOE )=2.196 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15712.409 grad(E)=2.155 E(BOND)=574.010 E(ANGL)=155.228 | | E(DIHE)=1642.195 E(IMPR)=56.563 E(VDW )=1308.438 E(ELEC)=-19451.663 | | E(HARM)=0.000 E(CDIH)=0.656 E(NOE )=2.166 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15712.440 grad(E)=2.331 E(BOND)=574.090 E(ANGL)=155.267 | | E(DIHE)=1642.194 E(IMPR)=56.793 E(VDW )=1308.311 E(ELEC)=-19451.911 | | E(HARM)=0.000 E(CDIH)=0.654 E(NOE )=2.163 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15718.771 grad(E)=1.836 E(BOND)=574.792 E(ANGL)=155.337 | | E(DIHE)=1642.022 E(IMPR)=55.769 E(VDW )=1306.459 E(ELEC)=-19455.919 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=2.132 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15719.166 grad(E)=2.305 E(BOND)=575.371 E(ANGL)=155.766 | | E(DIHE)=1641.970 E(IMPR)=56.261 E(VDW )=1305.905 E(ELEC)=-19457.194 | | E(HARM)=0.000 E(CDIH)=0.632 E(NOE )=2.122 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15728.378 grad(E)=1.792 E(BOND)=576.124 E(ANGL)=155.462 | | E(DIHE)=1641.845 E(IMPR)=55.812 E(VDW )=1303.366 E(ELEC)=-19463.720 | | E(HARM)=0.000 E(CDIH)=0.647 E(NOE )=2.085 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15730.140 grad(E)=2.562 E(BOND)=577.843 E(ANGL)=156.792 | | E(DIHE)=1641.770 E(IMPR)=56.929 E(VDW )=1301.858 E(ELEC)=-19468.052 | | E(HARM)=0.000 E(CDIH)=0.658 E(NOE )=2.062 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15739.800 grad(E)=3.371 E(BOND)=579.773 E(ANGL)=157.216 | | E(DIHE)=1642.006 E(IMPR)=58.912 E(VDW )=1298.625 E(ELEC)=-19479.037 | | E(HARM)=0.000 E(CDIH)=0.684 E(NOE )=2.020 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15739.941 grad(E)=2.998 E(BOND)=579.299 E(ANGL)=156.911 | | E(DIHE)=1641.978 E(IMPR)=58.114 E(VDW )=1298.922 E(ELEC)=-19477.869 | | E(HARM)=0.000 E(CDIH)=0.681 E(NOE )=2.024 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-15745.945 grad(E)=3.329 E(BOND)=582.174 E(ANGL)=157.980 | | E(DIHE)=1641.948 E(IMPR)=59.352 E(VDW )=1296.698 E(ELEC)=-19486.763 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=1.991 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15747.005 grad(E)=2.249 E(BOND)=580.828 E(ANGL)=157.224 | | E(DIHE)=1641.953 E(IMPR)=57.372 E(VDW )=1297.233 E(ELEC)=-19484.291 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=2.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15752.543 grad(E)=1.345 E(BOND)=580.852 E(ANGL)=156.384 | | E(DIHE)=1641.851 E(IMPR)=56.381 E(VDW )=1296.415 E(ELEC)=-19487.050 | | E(HARM)=0.000 E(CDIH)=0.640 E(NOE )=1.984 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15753.556 grad(E)=1.671 E(BOND)=581.599 E(ANGL)=156.610 | | E(DIHE)=1641.790 E(IMPR)=56.716 E(VDW )=1295.966 E(ELEC)=-19488.829 | | E(HARM)=0.000 E(CDIH)=0.617 E(NOE )=1.975 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15758.072 grad(E)=1.269 E(BOND)=581.106 E(ANGL)=155.298 | | E(DIHE)=1641.788 E(IMPR)=56.314 E(VDW )=1295.191 E(ELEC)=-19490.320 | | E(HARM)=0.000 E(CDIH)=0.591 E(NOE )=1.959 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15758.370 grad(E)=1.596 E(BOND)=581.291 E(ANGL)=155.319 | | E(DIHE)=1641.791 E(IMPR)=56.537 E(VDW )=1294.966 E(ELEC)=-19490.811 | | E(HARM)=0.000 E(CDIH)=0.583 E(NOE )=1.955 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15762.155 grad(E)=2.596 E(BOND)=579.938 E(ANGL)=154.602 | | E(DIHE)=1641.722 E(IMPR)=57.496 E(VDW )=1294.012 E(ELEC)=-19492.471 | | E(HARM)=0.000 E(CDIH)=0.604 E(NOE )=1.943 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15762.228 grad(E)=2.272 E(BOND)=580.002 E(ANGL)=154.569 | | E(DIHE)=1641.729 E(IMPR)=57.080 E(VDW )=1294.116 E(ELEC)=-19492.270 | | E(HARM)=0.000 E(CDIH)=0.601 E(NOE )=1.944 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15766.685 grad(E)=1.701 E(BOND)=579.169 E(ANGL)=154.629 | | E(DIHE)=1641.674 E(IMPR)=56.137 E(VDW )=1293.363 E(ELEC)=-19494.216 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.938 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15766.795 grad(E)=1.970 E(BOND)=579.158 E(ANGL)=154.795 | | E(DIHE)=1641.665 E(IMPR)=56.352 E(VDW )=1293.245 E(ELEC)=-19494.573 | | E(HARM)=0.000 E(CDIH)=0.625 E(NOE )=1.937 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-15771.622 grad(E)=1.441 E(BOND)=578.301 E(ANGL)=154.128 | | E(DIHE)=1641.636 E(IMPR)=55.994 E(VDW )=1292.767 E(ELEC)=-19496.995 | | E(HARM)=0.000 E(CDIH)=0.609 E(NOE )=1.938 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15772.579 grad(E)=2.019 E(BOND)=578.331 E(ANGL)=154.410 | | E(DIHE)=1641.623 E(IMPR)=56.645 E(VDW )=1292.526 E(ELEC)=-19498.652 | | E(HARM)=0.000 E(CDIH)=0.599 E(NOE )=1.940 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15774.662 grad(E)=3.016 E(BOND)=578.425 E(ANGL)=155.302 | | E(DIHE)=1641.533 E(IMPR)=57.817 E(VDW )=1292.152 E(ELEC)=-19502.386 | | E(HARM)=0.000 E(CDIH)=0.540 E(NOE )=1.953 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15776.106 grad(E)=1.663 E(BOND)=578.044 E(ANGL)=154.548 | | E(DIHE)=1641.565 E(IMPR)=55.911 E(VDW )=1292.248 E(ELEC)=-19500.931 | | E(HARM)=0.000 E(CDIH)=0.562 E(NOE )=1.947 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-15779.443 grad(E)=1.145 E(BOND)=577.160 E(ANGL)=154.358 | | E(DIHE)=1641.525 E(IMPR)=55.301 E(VDW )=1292.031 E(ELEC)=-19502.318 | | E(HARM)=0.000 E(CDIH)=0.547 E(NOE )=1.953 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-15780.066 grad(E)=1.550 E(BOND)=577.020 E(ANGL)=154.763 | | E(DIHE)=1641.502 E(IMPR)=55.452 E(VDW )=1291.930 E(ELEC)=-19503.228 | | E(HARM)=0.000 E(CDIH)=0.537 E(NOE )=1.959 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15782.596 grad(E)=2.280 E(BOND)=575.872 E(ANGL)=154.215 | | E(DIHE)=1641.611 E(IMPR)=56.306 E(VDW )=1291.768 E(ELEC)=-19504.899 | | E(HARM)=0.000 E(CDIH)=0.556 E(NOE )=1.975 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15782.787 grad(E)=1.773 E(BOND)=576.002 E(ANGL)=154.198 | | E(DIHE)=1641.588 E(IMPR)=55.664 E(VDW )=1291.789 E(ELEC)=-19504.549 | | E(HARM)=0.000 E(CDIH)=0.552 E(NOE )=1.971 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-15786.038 grad(E)=1.225 E(BOND)=575.363 E(ANGL)=153.419 | | E(DIHE)=1641.638 E(IMPR)=55.073 E(VDW )=1291.776 E(ELEC)=-19505.866 | | E(HARM)=0.000 E(CDIH)=0.575 E(NOE )=1.983 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15786.167 grad(E)=1.460 E(BOND)=575.362 E(ANGL)=153.420 | | E(DIHE)=1641.652 E(IMPR)=55.228 E(VDW )=1291.789 E(ELEC)=-19506.184 | | E(HARM)=0.000 E(CDIH)=0.581 E(NOE )=1.986 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-15789.431 grad(E)=1.148 E(BOND)=575.249 E(ANGL)=152.542 | | E(DIHE)=1641.597 E(IMPR)=55.015 E(VDW )=1291.731 E(ELEC)=-19508.133 | | E(HARM)=0.000 E(CDIH)=0.579 E(NOE )=1.991 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15790.155 grad(E)=1.679 E(BOND)=575.665 E(ANGL)=152.480 | | E(DIHE)=1641.559 E(IMPR)=55.403 E(VDW )=1291.741 E(ELEC)=-19509.576 | | E(HARM)=0.000 E(CDIH)=0.578 E(NOE )=1.996 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15791.771 grad(E)=2.758 E(BOND)=577.201 E(ANGL)=152.333 | | E(DIHE)=1641.604 E(IMPR)=56.833 E(VDW )=1291.859 E(ELEC)=-19514.166 | | E(HARM)=0.000 E(CDIH)=0.559 E(NOE )=2.006 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15792.656 grad(E)=1.611 E(BOND)=576.369 E(ANGL)=152.108 | | E(DIHE)=1641.586 E(IMPR)=55.387 E(VDW )=1291.785 E(ELEC)=-19512.458 | | E(HARM)=0.000 E(CDIH)=0.566 E(NOE )=2.001 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-15795.543 grad(E)=1.072 E(BOND)=576.866 E(ANGL)=152.466 | | E(DIHE)=1641.565 E(IMPR)=54.960 E(VDW )=1291.793 E(ELEC)=-19515.759 | | E(HARM)=0.000 E(CDIH)=0.561 E(NOE )=2.006 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15795.756 grad(E)=1.332 E(BOND)=577.252 E(ANGL)=152.874 | | E(DIHE)=1641.560 E(IMPR)=55.103 E(VDW )=1291.817 E(ELEC)=-19516.930 | | E(HARM)=0.000 E(CDIH)=0.560 E(NOE )=2.008 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-15798.508 grad(E)=1.305 E(BOND)=577.862 E(ANGL)=152.631 | | E(DIHE)=1641.569 E(IMPR)=54.877 E(VDW )=1291.983 E(ELEC)=-19519.983 | | E(HARM)=0.000 E(CDIH)=0.551 E(NOE )=2.004 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15798.766 grad(E)=1.761 E(BOND)=578.309 E(ANGL)=152.762 | | E(DIHE)=1641.575 E(IMPR)=55.208 E(VDW )=1292.074 E(ELEC)=-19521.244 | | E(HARM)=0.000 E(CDIH)=0.547 E(NOE )=2.003 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-15801.177 grad(E)=1.974 E(BOND)=579.774 E(ANGL)=152.455 | | E(DIHE)=1641.559 E(IMPR)=55.334 E(VDW )=1292.433 E(ELEC)=-19525.255 | | E(HARM)=0.000 E(CDIH)=0.532 E(NOE )=1.991 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15801.277 grad(E)=1.620 E(BOND)=579.452 E(ANGL)=152.423 | | E(DIHE)=1641.561 E(IMPR)=54.990 E(VDW )=1292.362 E(ELEC)=-19524.591 | | E(HARM)=0.000 E(CDIH)=0.534 E(NOE )=1.993 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-15804.320 grad(E)=1.074 E(BOND)=579.844 E(ANGL)=151.642 | | E(DIHE)=1641.488 E(IMPR)=54.762 E(VDW )=1292.577 E(ELEC)=-19527.143 | | E(HARM)=0.000 E(CDIH)=0.530 E(NOE )=1.980 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15805.043 grad(E)=1.432 E(BOND)=580.622 E(ANGL)=151.534 | | E(DIHE)=1641.435 E(IMPR)=55.188 E(VDW )=1292.803 E(ELEC)=-19529.125 | | E(HARM)=0.000 E(CDIH)=0.528 E(NOE )=1.971 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-15807.597 grad(E)=1.795 E(BOND)=580.946 E(ANGL)=150.792 | | E(DIHE)=1641.456 E(IMPR)=55.486 E(VDW )=1293.283 E(ELEC)=-19532.055 | | E(HARM)=0.000 E(CDIH)=0.548 E(NOE )=1.947 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15807.644 grad(E)=1.574 E(BOND)=580.840 E(ANGL)=150.796 | | E(DIHE)=1641.453 E(IMPR)=55.264 E(VDW )=1293.218 E(ELEC)=-19531.710 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.950 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-15809.586 grad(E)=1.671 E(BOND)=581.170 E(ANGL)=150.562 | | E(DIHE)=1641.431 E(IMPR)=55.375 E(VDW )=1293.650 E(ELEC)=-19534.257 | | E(HARM)=0.000 E(CDIH)=0.556 E(NOE )=1.927 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-15809.719 grad(E)=1.294 E(BOND)=581.019 E(ANGL)=150.504 | | E(DIHE)=1641.435 E(IMPR)=55.031 E(VDW )=1293.552 E(ELEC)=-19533.744 | | E(HARM)=0.000 E(CDIH)=0.554 E(NOE )=1.931 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-15811.756 grad(E)=0.881 E(BOND)=580.928 E(ANGL)=150.180 | | E(DIHE)=1641.375 E(IMPR)=54.842 E(VDW )=1293.751 E(ELEC)=-19535.294 | | E(HARM)=0.000 E(CDIH)=0.542 E(NOE )=1.919 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-15812.282 grad(E)=1.200 E(BOND)=581.145 E(ANGL)=150.265 | | E(DIHE)=1641.330 E(IMPR)=55.162 E(VDW )=1293.947 E(ELEC)=-19536.573 | | E(HARM)=0.000 E(CDIH)=0.533 E(NOE )=1.909 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15814.752 grad(E)=1.176 E(BOND)=580.837 E(ANGL)=150.190 | | E(DIHE)=1641.345 E(IMPR)=55.054 E(VDW )=1294.336 E(ELEC)=-19538.927 | | E(HARM)=0.000 E(CDIH)=0.517 E(NOE )=1.896 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15814.789 grad(E)=1.327 E(BOND)=580.871 E(ANGL)=150.269 | | E(DIHE)=1641.348 E(IMPR)=55.165 E(VDW )=1294.398 E(ELEC)=-19539.249 | | E(HARM)=0.000 E(CDIH)=0.515 E(NOE )=1.894 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15816.960 grad(E)=1.664 E(BOND)=579.994 E(ANGL)=150.304 | | E(DIHE)=1641.260 E(IMPR)=55.549 E(VDW )=1294.902 E(ELEC)=-19541.381 | | E(HARM)=0.000 E(CDIH)=0.529 E(NOE )=1.883 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15817.000 grad(E)=1.460 E(BOND)=580.041 E(ANGL)=150.240 | | E(DIHE)=1641.270 E(IMPR)=55.334 E(VDW )=1294.835 E(ELEC)=-19541.131 | | E(HARM)=0.000 E(CDIH)=0.527 E(NOE )=1.884 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-15819.230 grad(E)=1.236 E(BOND)=579.030 E(ANGL)=150.269 | | E(DIHE)=1641.136 E(IMPR)=55.119 E(VDW )=1295.241 E(ELEC)=-19542.444 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.875 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15819.230 grad(E)=1.247 E(BOND)=579.025 E(ANGL)=150.274 | | E(DIHE)=1641.135 E(IMPR)=55.126 E(VDW )=1295.245 E(ELEC)=-19542.456 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.875 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-15820.675 grad(E)=1.451 E(BOND)=578.171 E(ANGL)=149.960 | | E(DIHE)=1641.102 E(IMPR)=55.283 E(VDW )=1295.497 E(ELEC)=-19543.091 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=1.868 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15820.693 grad(E)=1.299 E(BOND)=578.230 E(ANGL)=149.963 | | E(DIHE)=1641.105 E(IMPR)=55.162 E(VDW )=1295.469 E(ELEC)=-19543.027 | | E(HARM)=0.000 E(CDIH)=0.537 E(NOE )=1.868 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-15822.295 grad(E)=0.890 E(BOND)=577.641 E(ANGL)=149.831 | | E(DIHE)=1641.080 E(IMPR)=54.708 E(VDW )=1295.667 E(ELEC)=-19543.605 | | E(HARM)=0.000 E(CDIH)=0.519 E(NOE )=1.863 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15822.310 grad(E)=0.974 E(BOND)=577.614 E(ANGL)=149.859 | | E(DIHE)=1641.078 E(IMPR)=54.735 E(VDW )=1295.691 E(ELEC)=-19543.665 | | E(HARM)=0.000 E(CDIH)=0.517 E(NOE )=1.862 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-15823.761 grad(E)=0.713 E(BOND)=577.208 E(ANGL)=149.656 | | E(DIHE)=1640.953 E(IMPR)=54.534 E(VDW )=1295.882 E(ELEC)=-19544.372 | | E(HARM)=0.000 E(CDIH)=0.516 E(NOE )=1.861 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-15824.564 grad(E)=1.019 E(BOND)=577.054 E(ANGL)=149.891 | | E(DIHE)=1640.775 E(IMPR)=54.552 E(VDW )=1296.205 E(ELEC)=-19545.417 | | E(HARM)=0.000 E(CDIH)=0.516 E(NOE )=1.859 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15826.320 grad(E)=1.410 E(BOND)=577.515 E(ANGL)=150.187 | | E(DIHE)=1640.799 E(IMPR)=54.707 E(VDW )=1296.813 E(ELEC)=-19548.739 | | E(HARM)=0.000 E(CDIH)=0.540 E(NOE )=1.858 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-15826.410 grad(E)=1.140 E(BOND)=577.322 E(ANGL)=150.004 | | E(DIHE)=1640.794 E(IMPR)=54.520 E(VDW )=1296.693 E(ELEC)=-19548.137 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=1.858 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15827.465 grad(E)=1.801 E(BOND)=578.058 E(ANGL)=150.510 | | E(DIHE)=1640.769 E(IMPR)=54.952 E(VDW )=1297.395 E(ELEC)=-19551.551 | | E(HARM)=0.000 E(CDIH)=0.550 E(NOE )=1.852 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-15827.703 grad(E)=1.216 E(BOND)=577.748 E(ANGL)=150.252 | | E(DIHE)=1640.776 E(IMPR)=54.476 E(VDW )=1297.174 E(ELEC)=-19550.527 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.854 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-15829.315 grad(E)=0.860 E(BOND)=578.261 E(ANGL)=150.224 | | E(DIHE)=1640.755 E(IMPR)=54.228 E(VDW )=1297.777 E(ELEC)=-19552.951 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.846 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15829.420 grad(E)=1.072 E(BOND)=578.523 E(ANGL)=150.328 | | E(DIHE)=1640.750 E(IMPR)=54.353 E(VDW )=1297.985 E(ELEC)=-19553.748 | | E(HARM)=0.000 E(CDIH)=0.545 E(NOE )=1.843 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-15830.999 grad(E)=1.036 E(BOND)=578.895 E(ANGL)=149.913 | | E(DIHE)=1640.724 E(IMPR)=54.426 E(VDW )=1298.630 E(ELEC)=-19555.961 | | E(HARM)=0.000 E(CDIH)=0.544 E(NOE )=1.830 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15831.058 grad(E)=1.252 E(BOND)=579.053 E(ANGL)=149.901 | | E(DIHE)=1640.719 E(IMPR)=54.587 E(VDW )=1298.788 E(ELEC)=-19556.477 | | E(HARM)=0.000 E(CDIH)=0.544 E(NOE )=1.827 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-15832.025 grad(E)=1.550 E(BOND)=579.659 E(ANGL)=149.892 | | E(DIHE)=1640.639 E(IMPR)=54.830 E(VDW )=1299.594 E(ELEC)=-19558.998 | | E(HARM)=0.000 E(CDIH)=0.551 E(NOE )=1.809 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15832.220 grad(E)=1.040 E(BOND)=579.410 E(ANGL)=149.816 | | E(DIHE)=1640.661 E(IMPR)=54.445 E(VDW )=1299.351 E(ELEC)=-19558.266 | | E(HARM)=0.000 E(CDIH)=0.549 E(NOE )=1.814 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-15833.484 grad(E)=0.735 E(BOND)=579.438 E(ANGL)=149.552 | | E(DIHE)=1640.620 E(IMPR)=54.231 E(VDW )=1299.747 E(ELEC)=-19559.430 | | E(HARM)=0.000 E(CDIH)=0.554 E(NOE )=1.804 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-15834.082 grad(E)=1.016 E(BOND)=579.803 E(ANGL)=149.578 | | E(DIHE)=1640.568 E(IMPR)=54.268 E(VDW )=1300.298 E(ELEC)=-19560.951 | | E(HARM)=0.000 E(CDIH)=0.562 E(NOE )=1.791 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15834.695 grad(E)=1.888 E(BOND)=580.207 E(ANGL)=149.898 | | E(DIHE)=1640.481 E(IMPR)=55.098 E(VDW )=1301.319 E(ELEC)=-19564.039 | | E(HARM)=0.000 E(CDIH)=0.574 E(NOE )=1.767 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-15835.153 grad(E)=1.069 E(BOND)=579.942 E(ANGL)=149.658 | | E(DIHE)=1640.514 E(IMPR)=54.303 E(VDW )=1300.902 E(ELEC)=-19562.818 | | E(HARM)=0.000 E(CDIH)=0.569 E(NOE )=1.776 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-15836.500 grad(E)=0.780 E(BOND)=580.031 E(ANGL)=149.905 | | E(DIHE)=1640.413 E(IMPR)=54.159 E(VDW )=1301.561 E(ELEC)=-19564.906 | | E(HARM)=0.000 E(CDIH)=0.576 E(NOE )=1.761 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15836.596 grad(E)=0.980 E(BOND)=580.157 E(ANGL)=150.098 | | E(DIHE)=1640.379 E(IMPR)=54.264 E(VDW )=1301.799 E(ELEC)=-19565.627 | | E(HARM)=0.000 E(CDIH)=0.578 E(NOE )=1.756 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15837.910 grad(E)=0.979 E(BOND)=580.250 E(ANGL)=149.997 | | E(DIHE)=1640.290 E(IMPR)=54.433 E(VDW )=1302.668 E(ELEC)=-19567.873 | | E(HARM)=0.000 E(CDIH)=0.584 E(NOE )=1.741 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15837.918 grad(E)=1.057 E(BOND)=580.278 E(ANGL)=150.017 | | E(DIHE)=1640.283 E(IMPR)=54.495 E(VDW )=1302.743 E(ELEC)=-19568.059 | | E(HARM)=0.000 E(CDIH)=0.584 E(NOE )=1.740 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.50 A apart NBONDS: found 656654 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-15839.077 grad(E)=1.150 E(BOND)=579.978 E(ANGL)=150.308 | | E(DIHE)=1640.183 E(IMPR)=54.662 E(VDW )=1303.678 E(ELEC)=-19570.211 | | E(HARM)=0.000 E(CDIH)=0.596 E(NOE )=1.729 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15839.095 grad(E)=1.018 E(BOND)=579.985 E(ANGL)=150.244 | | E(DIHE)=1640.194 E(IMPR)=54.561 E(VDW )=1303.572 E(ELEC)=-19569.975 | | E(HARM)=0.000 E(CDIH)=0.594 E(NOE )=1.730 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-15840.499 grad(E)=0.715 E(BOND)=579.269 E(ANGL)=150.253 | | E(DIHE)=1640.121 E(IMPR)=54.469 E(VDW )=1304.330 E(ELEC)=-19571.268 | | E(HARM)=0.000 E(CDIH)=0.602 E(NOE )=1.725 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-15840.613 grad(E)=0.908 E(BOND)=579.116 E(ANGL)=150.385 | | E(DIHE)=1640.095 E(IMPR)=54.590 E(VDW )=1304.629 E(ELEC)=-19571.756 | | E(HARM)=0.000 E(CDIH)=0.605 E(NOE )=1.723 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15841.691 grad(E)=1.256 E(BOND)=578.377 E(ANGL)=150.232 | | E(DIHE)=1640.058 E(IMPR)=54.807 E(VDW )=1305.518 E(ELEC)=-19573.004 | | E(HARM)=0.000 E(CDIH)=0.605 E(NOE )=1.715 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15841.703 grad(E)=1.134 E(BOND)=578.426 E(ANGL)=150.222 | | E(DIHE)=1640.062 E(IMPR)=54.721 E(VDW )=1305.432 E(ELEC)=-19572.886 | | E(HARM)=0.000 E(CDIH)=0.605 E(NOE )=1.715 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-15842.709 grad(E)=0.988 E(BOND)=577.971 E(ANGL)=150.266 | | E(DIHE)=1640.032 E(IMPR)=54.692 E(VDW )=1306.282 E(ELEC)=-19574.259 | | E(HARM)=0.000 E(CDIH)=0.602 E(NOE )=1.706 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15842.715 grad(E)=0.914 E(BOND)=577.989 E(ANGL)=150.247 | | E(DIHE)=1640.034 E(IMPR)=54.647 E(VDW )=1306.220 E(ELEC)=-19574.161 | | E(HARM)=0.000 E(CDIH)=0.602 E(NOE )=1.707 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-15843.660 grad(E)=0.598 E(BOND)=577.852 E(ANGL)=150.271 | | E(DIHE)=1640.023 E(IMPR)=54.529 E(VDW )=1306.736 E(ELEC)=-19575.371 | | E(HARM)=0.000 E(CDIH)=0.600 E(NOE )=1.701 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-15843.875 grad(E)=0.792 E(BOND)=577.874 E(ANGL)=150.434 | | E(DIHE)=1640.017 E(IMPR)=54.652 E(VDW )=1307.138 E(ELEC)=-19576.283 | | E(HARM)=0.000 E(CDIH)=0.598 E(NOE )=1.696 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15844.940 grad(E)=0.707 E(BOND)=578.096 E(ANGL)=150.593 | | E(DIHE)=1640.013 E(IMPR)=54.697 E(VDW )=1307.885 E(ELEC)=-19578.529 | | E(HARM)=0.000 E(CDIH)=0.613 E(NOE )=1.692 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15844.998 grad(E)=0.885 E(BOND)=578.232 E(ANGL)=150.726 | | E(DIHE)=1640.013 E(IMPR)=54.799 E(VDW )=1308.111 E(ELEC)=-19579.187 | | E(HARM)=0.000 E(CDIH)=0.618 E(NOE )=1.691 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15845.342 grad(E)=1.627 E(BOND)=578.863 E(ANGL)=151.178 | | E(DIHE)=1640.013 E(IMPR)=55.426 E(VDW )=1309.117 E(ELEC)=-19582.276 | | E(HARM)=0.000 E(CDIH)=0.648 E(NOE )=1.688 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-15845.661 grad(E)=0.894 E(BOND)=578.541 E(ANGL)=150.918 | | E(DIHE)=1640.013 E(IMPR)=54.858 E(VDW )=1308.698 E(ELEC)=-19581.012 | | E(HARM)=0.000 E(CDIH)=0.635 E(NOE )=1.689 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-15846.630 grad(E)=0.635 E(BOND)=578.860 E(ANGL)=150.720 | | E(DIHE)=1640.024 E(IMPR)=54.743 E(VDW )=1309.343 E(ELEC)=-19582.652 | | E(HARM)=0.000 E(CDIH)=0.643 E(NOE )=1.689 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15846.892 grad(E)=0.899 E(BOND)=579.289 E(ANGL)=150.739 | | E(DIHE)=1640.035 E(IMPR)=54.850 E(VDW )=1309.912 E(ELEC)=-19584.055 | | E(HARM)=0.000 E(CDIH)=0.649 E(NOE )=1.689 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15848.185 grad(E)=0.888 E(BOND)=579.846 E(ANGL)=150.611 | | E(DIHE)=1639.951 E(IMPR)=54.841 E(VDW )=1311.163 E(ELEC)=-19586.920 | | E(HARM)=0.000 E(CDIH)=0.632 E(NOE )=1.690 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15848.188 grad(E)=0.933 E(BOND)=579.892 E(ANGL)=150.624 | | E(DIHE)=1639.947 E(IMPR)=54.867 E(VDW )=1311.231 E(ELEC)=-19587.069 | | E(HARM)=0.000 E(CDIH)=0.631 E(NOE )=1.690 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15848.660 grad(E)=1.490 E(BOND)=580.761 E(ANGL)=150.790 | | E(DIHE)=1639.907 E(IMPR)=55.333 E(VDW )=1312.595 E(ELEC)=-19590.359 | | E(HARM)=0.000 E(CDIH)=0.616 E(NOE )=1.695 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-15848.980 grad(E)=0.837 E(BOND)=580.349 E(ANGL)=150.628 | | E(DIHE)=1639.922 E(IMPR)=54.832 E(VDW )=1312.056 E(ELEC)=-19589.081 | | E(HARM)=0.000 E(CDIH)=0.622 E(NOE )=1.693 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-15849.873 grad(E)=0.665 E(BOND)=580.700 E(ANGL)=150.431 | | E(DIHE)=1639.924 E(IMPR)=54.747 E(VDW )=1312.754 E(ELEC)=-19590.754 | | E(HARM)=0.000 E(CDIH)=0.627 E(NOE )=1.697 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15850.042 grad(E)=0.957 E(BOND)=581.036 E(ANGL)=150.419 | | E(DIHE)=1639.928 E(IMPR)=54.882 E(VDW )=1313.229 E(ELEC)=-19591.867 | | E(HARM)=0.000 E(CDIH)=0.631 E(NOE )=1.700 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-15850.722 grad(E)=1.306 E(BOND)=581.846 E(ANGL)=150.341 | | E(DIHE)=1639.948 E(IMPR)=55.108 E(VDW )=1314.458 E(ELEC)=-19594.779 | | E(HARM)=0.000 E(CDIH)=0.647 E(NOE )=1.709 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15850.823 grad(E)=0.927 E(BOND)=581.591 E(ANGL)=150.319 | | E(DIHE)=1639.942 E(IMPR)=54.857 E(VDW )=1314.127 E(ELEC)=-19594.008 | | E(HARM)=0.000 E(CDIH)=0.643 E(NOE )=1.706 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-15851.753 grad(E)=0.621 E(BOND)=582.055 E(ANGL)=150.282 | | E(DIHE)=1639.979 E(IMPR)=54.729 E(VDW )=1314.982 E(ELEC)=-19596.142 | | E(HARM)=0.000 E(CDIH)=0.648 E(NOE )=1.714 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15851.824 grad(E)=0.776 E(BOND)=582.287 E(ANGL)=150.345 | | E(DIHE)=1639.992 E(IMPR)=54.802 E(VDW )=1315.298 E(ELEC)=-19596.917 | | E(HARM)=0.000 E(CDIH)=0.650 E(NOE )=1.716 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-15852.764 grad(E)=0.704 E(BOND)=582.478 E(ANGL)=150.382 | | E(DIHE)=1640.004 E(IMPR)=54.757 E(VDW )=1316.110 E(ELEC)=-19598.863 | | E(HARM)=0.000 E(CDIH)=0.641 E(NOE )=1.726 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-15852.889 grad(E)=0.990 E(BOND)=582.668 E(ANGL)=150.508 | | E(DIHE)=1640.012 E(IMPR)=54.889 E(VDW )=1316.541 E(ELEC)=-19599.874 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.731 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-15853.719 grad(E)=1.172 E(BOND)=582.747 E(ANGL)=150.867 | | E(DIHE)=1640.004 E(IMPR)=54.945 E(VDW )=1317.845 E(ELEC)=-19602.503 | | E(HARM)=0.000 E(CDIH)=0.628 E(NOE )=1.747 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15853.761 grad(E)=0.945 E(BOND)=582.703 E(ANGL)=150.771 | | E(DIHE)=1640.005 E(IMPR)=54.809 E(VDW )=1317.607 E(ELEC)=-19602.030 | | E(HARM)=0.000 E(CDIH)=0.630 E(NOE )=1.744 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-15854.900 grad(E)=0.626 E(BOND)=582.327 E(ANGL)=150.735 | | E(DIHE)=1640.054 E(IMPR)=54.659 E(VDW )=1318.614 E(ELEC)=-19603.679 | | E(HARM)=0.000 E(CDIH)=0.632 E(NOE )=1.758 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15855.153 grad(E)=0.834 E(BOND)=582.216 E(ANGL)=150.923 | | E(DIHE)=1640.094 E(IMPR)=54.737 E(VDW )=1319.381 E(ELEC)=-19604.906 | | E(HARM)=0.000 E(CDIH)=0.634 E(NOE )=1.769 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15856.386 grad(E)=0.777 E(BOND)=581.665 E(ANGL)=150.586 | | E(DIHE)=1640.167 E(IMPR)=54.844 E(VDW )=1320.762 E(ELEC)=-19606.849 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=1.788 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15856.410 grad(E)=0.891 E(BOND)=581.628 E(ANGL)=150.594 | | E(DIHE)=1640.180 E(IMPR)=54.916 E(VDW )=1320.989 E(ELEC)=-19607.162 | | E(HARM)=0.000 E(CDIH)=0.655 E(NOE )=1.791 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15856.730 grad(E)=1.688 E(BOND)=581.275 E(ANGL)=150.768 | | E(DIHE)=1640.143 E(IMPR)=55.569 E(VDW )=1322.617 E(ELEC)=-19609.589 | | E(HARM)=0.000 E(CDIH)=0.678 E(NOE )=1.809 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15857.130 grad(E)=0.893 E(BOND)=581.333 E(ANGL)=150.593 | | E(DIHE)=1640.158 E(IMPR)=54.955 E(VDW )=1321.914 E(ELEC)=-19608.552 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=1.801 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-15858.062 grad(E)=0.651 E(BOND)=581.132 E(ANGL)=150.491 | | E(DIHE)=1640.153 E(IMPR)=54.892 E(VDW )=1322.884 E(ELEC)=-19610.088 | | E(HARM)=0.000 E(CDIH)=0.667 E(NOE )=1.808 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15858.150 grad(E)=0.847 E(BOND)=581.130 E(ANGL)=150.540 | | E(DIHE)=1640.152 E(IMPR)=54.985 E(VDW )=1323.294 E(ELEC)=-19610.729 | | E(HARM)=0.000 E(CDIH)=0.667 E(NOE )=1.811 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15859.134 grad(E)=1.008 E(BOND)=580.867 E(ANGL)=150.775 | | E(DIHE)=1640.176 E(IMPR)=55.063 E(VDW )=1324.618 E(ELEC)=-19613.099 | | E(HARM)=0.000 E(CDIH)=0.653 E(NOE )=1.815 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15859.141 grad(E)=1.096 E(BOND)=580.859 E(ANGL)=150.813 | | E(DIHE)=1640.178 E(IMPR)=55.117 E(VDW )=1324.738 E(ELEC)=-19613.313 | | E(HARM)=0.000 E(CDIH)=0.651 E(NOE )=1.815 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-15860.186 grad(E)=0.888 E(BOND)=580.770 E(ANGL)=151.217 | | E(DIHE)=1640.177 E(IMPR)=54.970 E(VDW )=1326.259 E(ELEC)=-19616.036 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.819 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15860.190 grad(E)=0.937 E(BOND)=580.777 E(ANGL)=151.253 | | E(DIHE)=1640.177 E(IMPR)=54.994 E(VDW )=1326.349 E(ELEC)=-19616.195 | | E(HARM)=0.000 E(CDIH)=0.636 E(NOE )=1.819 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-15861.312 grad(E)=0.705 E(BOND)=580.833 E(ANGL)=151.089 | | E(DIHE)=1640.161 E(IMPR)=54.873 E(VDW )=1327.535 E(ELEC)=-19618.254 | | E(HARM)=0.000 E(CDIH)=0.629 E(NOE )=1.822 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15861.603 grad(E)=1.032 E(BOND)=581.033 E(ANGL)=151.141 | | E(DIHE)=1640.150 E(IMPR)=55.057 E(VDW )=1328.536 E(ELEC)=-19619.966 | | E(HARM)=0.000 E(CDIH)=0.623 E(NOE )=1.824 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15863.047 grad(E)=1.143 E(BOND)=581.220 E(ANGL)=150.952 | | E(DIHE)=1640.115 E(IMPR)=55.239 E(VDW )=1330.694 E(ELEC)=-19623.717 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.828 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15863.048 grad(E)=1.168 E(BOND)=581.231 E(ANGL)=150.955 | | E(DIHE)=1640.114 E(IMPR)=55.261 E(VDW )=1330.743 E(ELEC)=-19623.801 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.828 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-15864.714 grad(E)=0.910 E(BOND)=581.421 E(ANGL)=150.756 | | E(DIHE)=1640.110 E(IMPR)=55.094 E(VDW )=1333.021 E(ELEC)=-19627.569 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.831 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15864.754 grad(E)=1.054 E(BOND)=581.520 E(ANGL)=150.785 | | E(DIHE)=1640.111 E(IMPR)=55.189 E(VDW )=1333.440 E(ELEC)=-19628.251 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.832 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15866.496 grad(E)=0.885 E(BOND)=581.902 E(ANGL)=150.784 | | E(DIHE)=1640.142 E(IMPR)=55.085 E(VDW )=1335.693 E(ELEC)=-19632.559 | | E(HARM)=0.000 E(CDIH)=0.624 E(NOE )=1.834 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15866.625 grad(E)=1.138 E(BOND)=582.182 E(ANGL)=150.937 | | E(DIHE)=1640.154 E(IMPR)=55.228 E(VDW )=1336.512 E(ELEC)=-19634.099 | | E(HARM)=0.000 E(CDIH)=0.625 E(NOE )=1.835 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15867.731 grad(E)=1.859 E(BOND)=583.681 E(ANGL)=150.726 | | E(DIHE)=1640.260 E(IMPR)=55.990 E(VDW )=1339.691 E(ELEC)=-19640.530 | | E(HARM)=0.000 E(CDIH)=0.611 E(NOE )=1.839 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-15867.953 grad(E)=1.277 E(BOND)=583.158 E(ANGL)=150.701 | | E(DIHE)=1640.228 E(IMPR)=55.412 E(VDW )=1338.758 E(ELEC)=-19638.663 | | E(HARM)=0.000 E(CDIH)=0.615 E(NOE )=1.838 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-15869.636 grad(E)=0.826 E(BOND)=584.222 E(ANGL)=150.592 | | E(DIHE)=1640.262 E(IMPR)=55.224 E(VDW )=1340.999 E(ELEC)=-19643.375 | | E(HARM)=0.000 E(CDIH)=0.600 E(NOE )=1.840 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15869.766 grad(E)=1.023 E(BOND)=584.736 E(ANGL)=150.686 | | E(DIHE)=1640.275 E(IMPR)=55.366 E(VDW )=1341.830 E(ELEC)=-19645.095 | | E(HARM)=0.000 E(CDIH)=0.594 E(NOE )=1.842 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-15871.306 grad(E)=0.813 E(BOND)=585.063 E(ANGL)=150.693 | | E(DIHE)=1640.240 E(IMPR)=55.301 E(VDW )=1343.828 E(ELEC)=-19648.857 | | E(HARM)=0.000 E(CDIH)=0.580 E(NOE )=1.846 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-15871.479 grad(E)=1.092 E(BOND)=585.368 E(ANGL)=150.871 | | E(DIHE)=1640.226 E(IMPR)=55.474 E(VDW )=1344.774 E(ELEC)=-19650.614 | | E(HARM)=0.000 E(CDIH)=0.574 E(NOE )=1.848 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15872.122 grad(E)=2.012 E(BOND)=585.772 E(ANGL)=150.907 | | E(DIHE)=1640.203 E(IMPR)=56.273 E(VDW )=1347.764 E(ELEC)=-19655.471 | | E(HARM)=0.000 E(CDIH)=0.569 E(NOE )=1.861 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-15872.534 grad(E)=1.165 E(BOND)=585.519 E(ANGL)=150.797 | | E(DIHE)=1640.210 E(IMPR)=55.511 E(VDW )=1346.604 E(ELEC)=-19653.601 | | E(HARM)=0.000 E(CDIH)=0.571 E(NOE )=1.856 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-15873.926 grad(E)=0.766 E(BOND)=585.534 E(ANGL)=150.509 | | E(DIHE)=1640.212 E(IMPR)=55.267 E(VDW )=1348.415 E(ELEC)=-19656.303 | | E(HARM)=0.000 E(CDIH)=0.572 E(NOE )=1.867 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15874.085 grad(E)=0.982 E(BOND)=585.671 E(ANGL)=150.510 | | E(DIHE)=1640.215 E(IMPR)=55.372 E(VDW )=1349.280 E(ELEC)=-19657.578 | | E(HARM)=0.000 E(CDIH)=0.572 E(NOE )=1.873 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-15875.537 grad(E)=0.798 E(BOND)=585.569 E(ANGL)=150.138 | | E(DIHE)=1640.263 E(IMPR)=55.201 E(VDW )=1351.073 E(ELEC)=-19660.226 | | E(HARM)=0.000 E(CDIH)=0.559 E(NOE )=1.885 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15875.698 grad(E)=1.073 E(BOND)=585.657 E(ANGL)=150.125 | | E(DIHE)=1640.289 E(IMPR)=55.326 E(VDW )=1351.911 E(ELEC)=-19661.448 | | E(HARM)=0.000 E(CDIH)=0.553 E(NOE )=1.890 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15876.611 grad(E)=1.716 E(BOND)=585.490 E(ANGL)=150.280 | | E(DIHE)=1640.317 E(IMPR)=55.792 E(VDW )=1354.431 E(ELEC)=-19665.368 | | E(HARM)=0.000 E(CDIH)=0.544 E(NOE )=1.904 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-15876.822 grad(E)=1.153 E(BOND)=585.468 E(ANGL)=150.155 | | E(DIHE)=1640.308 E(IMPR)=55.322 E(VDW )=1353.661 E(ELEC)=-19664.182 | | E(HARM)=0.000 E(CDIH)=0.546 E(NOE )=1.899 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-15878.355 grad(E)=0.790 E(BOND)=585.152 E(ANGL)=150.283 | | E(DIHE)=1640.289 E(IMPR)=55.026 E(VDW )=1355.365 E(ELEC)=-19666.932 | | E(HARM)=0.000 E(CDIH)=0.555 E(NOE )=1.907 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15878.589 grad(E)=1.051 E(BOND)=585.140 E(ANGL)=150.545 | | E(DIHE)=1640.282 E(IMPR)=55.123 E(VDW )=1356.354 E(ELEC)=-19668.502 | | E(HARM)=0.000 E(CDIH)=0.560 E(NOE )=1.912 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15880.336 grad(E)=0.959 E(BOND)=584.800 E(ANGL)=150.456 | | E(DIHE)=1640.329 E(IMPR)=55.047 E(VDW )=1358.589 E(ELEC)=-19672.073 | | E(HARM)=0.000 E(CDIH)=0.590 E(NOE )=1.926 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15880.404 grad(E)=1.160 E(BOND)=584.811 E(ANGL)=150.544 | | E(DIHE)=1640.343 E(IMPR)=55.167 E(VDW )=1359.133 E(ELEC)=-19672.929 | | E(HARM)=0.000 E(CDIH)=0.597 E(NOE )=1.929 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-15881.635 grad(E)=1.488 E(BOND)=584.544 E(ANGL)=150.481 | | E(DIHE)=1640.500 E(IMPR)=55.448 E(VDW )=1361.840 E(ELEC)=-19676.998 | | E(HARM)=0.000 E(CDIH)=0.605 E(NOE )=1.945 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15881.777 grad(E)=1.090 E(BOND)=584.533 E(ANGL)=150.414 | | E(DIHE)=1640.461 E(IMPR)=55.106 E(VDW )=1361.173 E(ELEC)=-19676.007 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=1.941 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-15883.343 grad(E)=0.811 E(BOND)=583.948 E(ANGL)=150.209 | | E(DIHE)=1640.527 E(IMPR)=54.922 E(VDW )=1362.895 E(ELEC)=-19678.379 | | E(HARM)=0.000 E(CDIH)=0.587 E(NOE )=1.946 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-15883.500 grad(E)=1.059 E(BOND)=583.840 E(ANGL)=150.291 | | E(DIHE)=1640.559 E(IMPR)=55.033 E(VDW )=1363.652 E(ELEC)=-19679.404 | | E(HARM)=0.000 E(CDIH)=0.581 E(NOE )=1.948 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15884.572 grad(E)=1.740 E(BOND)=583.403 E(ANGL)=150.029 | | E(DIHE)=1640.567 E(IMPR)=55.547 E(VDW )=1366.004 E(ELEC)=-19682.648 | | E(HARM)=0.000 E(CDIH)=0.577 E(NOE )=1.948 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15884.718 grad(E)=1.263 E(BOND)=583.446 E(ANGL)=150.023 | | E(DIHE)=1640.564 E(IMPR)=55.144 E(VDW )=1365.393 E(ELEC)=-19681.814 | | E(HARM)=0.000 E(CDIH)=0.578 E(NOE )=1.948 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-15886.211 grad(E)=0.876 E(BOND)=583.403 E(ANGL)=149.847 | | E(DIHE)=1640.544 E(IMPR)=54.846 E(VDW )=1367.191 E(ELEC)=-19684.576 | | E(HARM)=0.000 E(CDIH)=0.587 E(NOE )=1.945 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15886.292 grad(E)=1.069 E(BOND)=583.475 E(ANGL)=149.886 | | E(DIHE)=1640.540 E(IMPR)=54.932 E(VDW )=1367.727 E(ELEC)=-19685.387 | | E(HARM)=0.000 E(CDIH)=0.590 E(NOE )=1.945 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-15887.879 grad(E)=0.847 E(BOND)=583.767 E(ANGL)=149.652 | | E(DIHE)=1640.561 E(IMPR)=54.733 E(VDW )=1369.470 E(ELEC)=-19688.601 | | E(HARM)=0.000 E(CDIH)=0.600 E(NOE )=1.941 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15888.197 grad(E)=1.224 E(BOND)=584.177 E(ANGL)=149.732 | | E(DIHE)=1640.578 E(IMPR)=54.899 E(VDW )=1370.695 E(ELEC)=-19690.824 | | E(HARM)=0.000 E(CDIH)=0.607 E(NOE )=1.938 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15889.408 grad(E)=1.669 E(BOND)=585.362 E(ANGL)=149.471 | | E(DIHE)=1640.697 E(IMPR)=55.316 E(VDW )=1373.675 E(ELEC)=-19696.468 | | E(HARM)=0.000 E(CDIH)=0.610 E(NOE )=1.930 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15889.593 grad(E)=1.178 E(BOND)=584.953 E(ANGL)=149.442 | | E(DIHE)=1640.664 E(IMPR)=54.898 E(VDW )=1372.870 E(ELEC)=-19694.961 | | E(HARM)=0.000 E(CDIH)=0.609 E(NOE )=1.932 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-15891.260 grad(E)=0.757 E(BOND)=585.406 E(ANGL)=149.396 | | E(DIHE)=1640.706 E(IMPR)=54.708 E(VDW )=1374.811 E(ELEC)=-19698.822 | | E(HARM)=0.000 E(CDIH)=0.612 E(NOE )=1.924 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15891.438 grad(E)=0.954 E(BOND)=585.780 E(ANGL)=149.561 | | E(DIHE)=1640.727 E(IMPR)=54.821 E(VDW )=1375.700 E(ELEC)=-19700.560 | | E(HARM)=0.000 E(CDIH)=0.614 E(NOE )=1.920 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-15893.088 grad(E)=0.759 E(BOND)=585.951 E(ANGL)=149.310 | | E(DIHE)=1640.776 E(IMPR)=54.578 E(VDW )=1377.537 E(ELEC)=-19703.770 | | E(HARM)=0.000 E(CDIH)=0.622 E(NOE )=1.910 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-15893.319 grad(E)=1.049 E(BOND)=586.250 E(ANGL)=149.410 | | E(DIHE)=1640.805 E(IMPR)=54.643 E(VDW )=1378.544 E(ELEC)=-19705.502 | | E(HARM)=0.000 E(CDIH)=0.627 E(NOE )=1.904 | ------------------------------------------------------------------------------- NBONDS: found 659066 intra-atom interactions --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15894.755 grad(E)=1.623 E(BOND)=586.633 E(ANGL)=149.157 | | E(DIHE)=1640.818 E(IMPR)=54.997 E(VDW )=1381.363 E(ELEC)=-19710.234 | | E(HARM)=0.000 E(CDIH)=0.622 E(NOE )=1.889 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15894.840 grad(E)=1.297 E(BOND)=586.486 E(ANGL)=149.128 | | E(DIHE)=1640.815 E(IMPR)=54.728 E(VDW )=1380.816 E(ELEC)=-19709.327 | | E(HARM)=0.000 E(CDIH)=0.623 E(NOE )=1.892 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-15896.240 grad(E)=1.139 E(BOND)=586.819 E(ANGL)=149.043 | | E(DIHE)=1640.836 E(IMPR)=54.609 E(VDW )=1383.082 E(ELEC)=-19713.125 | | E(HARM)=0.000 E(CDIH)=0.615 E(NOE )=1.881 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15896.249 grad(E)=1.051 E(BOND)=586.773 E(ANGL)=149.026 | | E(DIHE)=1640.834 E(IMPR)=54.553 E(VDW )=1382.912 E(ELEC)=-19712.844 | | E(HARM)=0.000 E(CDIH)=0.615 E(NOE )=1.881 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-15897.553 grad(E)=0.788 E(BOND)=586.690 E(ANGL)=148.853 | | E(DIHE)=1640.928 E(IMPR)=54.377 E(VDW )=1384.310 E(ELEC)=-19715.203 | | E(HARM)=0.000 E(CDIH)=0.619 E(NOE )=1.874 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-15897.818 grad(E)=1.118 E(BOND)=586.797 E(ANGL)=148.907 | | E(DIHE)=1640.996 E(IMPR)=54.544 E(VDW )=1385.298 E(ELEC)=-19716.850 | | E(HARM)=0.000 E(CDIH)=0.621 E(NOE )=1.869 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15898.845 grad(E)=1.575 E(BOND)=586.781 E(ANGL)=149.374 | | E(DIHE)=1641.023 E(IMPR)=54.869 E(VDW )=1387.661 E(ELEC)=-19721.049 | | E(HARM)=0.000 E(CDIH)=0.640 E(NOE )=1.855 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15898.984 grad(E)=1.136 E(BOND)=586.723 E(ANGL)=149.188 | | E(DIHE)=1641.015 E(IMPR)=54.518 E(VDW )=1387.049 E(ELEC)=-19719.972 | | E(HARM)=0.000 E(CDIH)=0.635 E(NOE )=1.858 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-15900.478 grad(E)=0.858 E(BOND)=586.545 E(ANGL)=149.529 | | E(DIHE)=1640.887 E(IMPR)=54.428 E(VDW )=1388.760 E(ELEC)=-19723.125 | | E(HARM)=0.000 E(CDIH)=0.651 E(NOE )=1.846 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15900.606 grad(E)=1.107 E(BOND)=586.579 E(ANGL)=149.786 | | E(DIHE)=1640.839 E(IMPR)=54.608 E(VDW )=1389.436 E(ELEC)=-19724.354 | | E(HARM)=0.000 E(CDIH)=0.657 E(NOE )=1.842 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15902.118 grad(E)=1.213 E(BOND)=586.437 E(ANGL)=149.893 | | E(DIHE)=1640.841 E(IMPR)=54.674 E(VDW )=1391.678 E(ELEC)=-19728.137 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=1.828 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15902.118 grad(E)=1.193 E(BOND)=586.434 E(ANGL)=149.886 | | E(DIHE)=1640.841 E(IMPR)=54.658 E(VDW )=1391.641 E(ELEC)=-19728.075 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=1.828 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-15903.770 grad(E)=0.980 E(BOND)=586.172 E(ANGL)=149.704 | | E(DIHE)=1640.935 E(IMPR)=54.487 E(VDW )=1393.770 E(ELEC)=-19731.323 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=1.816 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15903.784 grad(E)=1.072 E(BOND)=586.180 E(ANGL)=149.722 | | E(DIHE)=1640.945 E(IMPR)=54.548 E(VDW )=1393.989 E(ELEC)=-19731.651 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=1.815 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-15905.488 grad(E)=0.798 E(BOND)=585.581 E(ANGL)=149.595 | | E(DIHE)=1640.954 E(IMPR)=54.427 E(VDW )=1395.736 E(ELEC)=-19734.242 | | E(HARM)=0.000 E(CDIH)=0.656 E(NOE )=1.805 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-15905.619 grad(E)=1.015 E(BOND)=585.497 E(ANGL)=149.701 | | E(DIHE)=1640.959 E(IMPR)=54.573 E(VDW )=1396.384 E(ELEC)=-19735.186 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=1.801 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15907.026 grad(E)=1.428 E(BOND)=585.195 E(ANGL)=149.615 | | E(DIHE)=1640.968 E(IMPR)=54.812 E(VDW )=1398.587 E(ELEC)=-19738.630 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.791 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15907.056 grad(E)=1.239 E(BOND)=585.186 E(ANGL)=149.577 | | E(DIHE)=1640.966 E(IMPR)=54.672 E(VDW )=1398.302 E(ELEC)=-19738.190 | | E(HARM)=0.000 E(CDIH)=0.638 E(NOE )=1.792 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-15908.257 grad(E)=1.202 E(BOND)=585.408 E(ANGL)=149.786 | | E(DIHE)=1640.959 E(IMPR)=54.587 E(VDW )=1400.165 E(ELEC)=-19741.583 | | E(HARM)=0.000 E(CDIH)=0.636 E(NOE )=1.785 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15908.291 grad(E)=1.018 E(BOND)=585.340 E(ANGL)=149.718 | | E(DIHE)=1640.959 E(IMPR)=54.474 E(VDW )=1399.899 E(ELEC)=-19741.104 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.786 | ------------------------------------------------------------------------------- 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 5436 SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5436 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_10.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_10_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_10.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_10.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5679 exclusions and 4748 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-375.694 grad(E)=2.433 E(BOND)=69.988 E(ANGL)=106.359 | | E(DIHE)=546.986 E(IMPR)=54.474 E(VDW )=-536.278 E(ELEC)=-619.646 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.786 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-375.694 grad(E)=2.433 E(BOND)=69.988 E(ANGL)=106.359 | | E(DIHE)=546.986 E(IMPR)=54.474 E(VDW )=-536.278 E(ELEC)=-619.646 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=1.786 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.340109E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 35.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 148 overall scale = 200.0000 Number of dihedral angle restraints= 148 Number of violations greater than 0.000: 9 RMS deviation= 0.266 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.265707 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 9.00000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.609497E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.453 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.453461 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 17 RMS deviation= 1.226 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.22622 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 997 RMS deviation= 42.294 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.2939 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5436 atoms have been selected out of 5436 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1857 atoms have been selected out of 5436 ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_10.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_10_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3579 atoms have been selected out of 5436 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 = 14552752 current use = 0 bytes HEAP: maximum overhead = 3568 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14552752 bytes Maximum dynamic memory overhead: 3568 bytes Program started at: 14:15:42 on 22-Jan-2010 Program stopped at: 14:19:34 on 22-Jan-2010 CPU time used: 231.9027 seconds ============================================================