============================================================ | | | 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: 14:15:41 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 = 626491003 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.626491E+09 (real) CNSsolve>evaluate ($count = 14 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 14.0000 (real) CNSsolve>evaluate ($strucfile = "sgr4_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "sgr4_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6 EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve> PROLSQ|CONTACT *} CNSsolve>evaluate ($heatingc = "200") EVALUATE: symbol $HEATINGC set to "200" (string) CNSsolve>evaluate ($hotcycle = "1000") EVALUATE: symbol $HOTCYCLE set to "1000" (string) CNSsolve>evaluate ($coolcycl = "100") EVALUATE: symbol $COOLCYCL set to "100" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve> CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveHbond = "no") EVALUATE: symbol $HAVEHBOND set to "no" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "sgr4_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "sgr4_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "sgr4_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "sgr4_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "sgr4_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "sgr4_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "sgr4_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "sgr4_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "sgr4_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know -- *} CNSsolve>{* -- what you are doing ....... -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:topallhdg5.3.pro ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@TOPOWAT:topallhdg5.3.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> @@TOPOWAT:ion.top RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 %RTFRDR-ERR: duplicate (P-)RESIdue name CO RTFRDR>end CNSsolve> CNSsolve>! read coordinate and copy to reference coordinate set CNSsolve> CNSsolve>! the water refinement uses a full Lenard-Jones potential: CNSsolve>evaluate ($par_nonbonded = $miparm) CNSsolve>!!evaluate ($par_nonbonded = $toppar.par_nonbonded) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:parallhdg5.3.pro PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> remark Using PARAM19 choice (RTT) PARRDR> set echo off message off end PARRDR> @@TOPOWAT:ion.param PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> nbonds {* load a few defaults, main load is done below *} NBDSET> nbxmod=5 tolerance 0.5 wmin=1.5 NBDSET> end PARRDR>end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve>{* -- adjust NBONds depending on param being used -- *} CNSsolve>{* CNSsolve> -- depending on the choice of paramaters to be used here the CNSsolve> -- most advised selection for nonbonded parameters is done. CNSsolve>*} CNSsolve> if ( $miparm = "OPLSX" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 atom cdiel shift CNSsolve> repel=0.0 tolerance 0.5 CNSsolve> eps=1.0 e14fac=0.4 inhibit 0.25 CNSsolve> end CNSsolve> end {* this to end parameter *} CNSsolve> {---------------- PROLSQ ---------------------} CNSsolve> elseif ( $miparm = "PROLSQ" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then CNSsolve> parameter PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 NBDSET> nbxmod=5 atom cdiel shift NBDSET> repel=0.0 tolerance 0.5 NBDSET> end PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=0.8 tolerance 0.5 CNSsolve> rexponent=2 irexponent=2 rconst=5.0 CNSsolve> end CNSsolve> end CNSsolve> {---------------- CONTACT -----------------} CNSsolve> elseif ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve>{* before it was a cycle, now it is done only once *} CNSsolve> CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 200000) NBOND= 0(MAXB= 200000) -> NTHETA= 0(MAXT= 400000) NGRP= 0(MAXGRP= 200000) -> NPHI= 0(MAXP= 400000) NIMPHI= 0(MAXIMP= 200000) -> NNB= 0(MAXNB= 200000) CNSsolve> structure @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/SgR46/cns/calc24_hb/sgr4_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:22-Jan-2010 14:14:09 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "yes") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> patch CISP PATCH> reference=NIL=(resid 42) PATCH> end Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* -- Apply possible HISD peptide patches -- *} CNSsolve> if ( $HaveHisd = "yes" ) then CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* -- Apply possible HISE peptide patches -- *} CNSsolve> if ( $HaveHise = "yes" ) then CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} CNSsolve> if ( $HaveDisu = "yes" ) then CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve> coor init end CNSsolve> coor @@$pdbfile COOR>REMARK FILENAME="/farm/data/gliu/projects/SgR46/cns/calc24_hb/cnsPDB/sa_cns_1" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:22-Jan-2010 14:15:12 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 8.976 -8.278 2.116 1.00 22.42 COOR>ATOM 2 CB MET 1 9.495 -6.202 2.032 1.00 32.35 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 13.145000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -37.993000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 21.387000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -18.338000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 4.139000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -51.760000 CNSsolve>evaluate ($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 $XTRANS set to -57.8210 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -38.9650 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.1660 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -19.3100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2505(MAXA= 200000) NBOND= 2316(MAXB= 200000) -> NTHETA= 3612(MAXT= 400000) NGRP= 334(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2505 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2505 COOR: using atom subset. COOR: translation vector =( -38.965000 -19.310000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2505 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 2505 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2505 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1866(MAXA= 200000) NBOND= 1890(MAXB= 200000) -> NTHETA= 3399(MAXT= 400000) NGRP= 121(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 1866 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2514(MAXA= 200000) NBOND= 2322(MAXB= 200000) -> NTHETA= 3615(MAXT= 400000) NGRP= 337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2514 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2514 COOR: using atom subset. COOR: translation vector =( -38.965000 -19.310000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2514 CNSsolve> ! all new water 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 2514 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2514 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 2514 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 2514 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1890(MAXA= 200000) NBOND= 1906(MAXB= 200000) -> NTHETA= 3407(MAXT= 400000) NGRP= 129(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 1890 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2538(MAXA= 200000) NBOND= 2338(MAXB= 200000) -> NTHETA= 3623(MAXT= 400000) NGRP= 345(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2538 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2538 COOR: using atom subset. COOR: translation vector =( -38.965000 -19.310000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2538 CNSsolve> ! all new water 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 2538 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2538 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 183 atoms have been selected out of 2538 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 2538 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1974(MAXA= 200000) NBOND= 1962(MAXB= 200000) -> NTHETA= 3435(MAXT= 400000) NGRP= 157(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 1974 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2622(MAXA= 200000) NBOND= 2394(MAXB= 200000) -> NTHETA= 3651(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2622 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2622 COOR: using atom subset. COOR: translation vector =( -38.965000 -19.310000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2622 CNSsolve> ! all new water 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 2622 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2622 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 2622 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 2622 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1986(MAXA= 200000) NBOND= 1970(MAXB= 200000) -> NTHETA= 3439(MAXT= 400000) NGRP= 161(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 1986 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2634(MAXA= 200000) NBOND= 2402(MAXB= 200000) -> NTHETA= 3655(MAXT= 400000) NGRP= 377(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2634 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2634 COOR: using atom subset. COOR: translation vector =( -38.965000 -19.310000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2634 CNSsolve> ! all new water 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 2634 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2634 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2634 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2634 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1986(MAXA= 200000) NBOND= 1970(MAXB= 200000) -> NTHETA= 3439(MAXT= 400000) NGRP= 161(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W115" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 1986 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.454000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2634(MAXA= 200000) NBOND= 2402(MAXB= 200000) -> NTHETA= 3655(MAXT= 400000) NGRP= 377(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2634 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2634 COOR: using atom subset. COOR: translation vector =( -38.965000 -0.454000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2634 CNSsolve> ! all new water 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 2634 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2634 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 2634 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 2634 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2028(MAXA= 200000) NBOND= 1998(MAXB= 200000) -> NTHETA= 3453(MAXT= 400000) NGRP= 175(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 2028 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2676(MAXA= 200000) NBOND= 2430(MAXB= 200000) -> NTHETA= 3669(MAXT= 400000) NGRP= 391(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2676 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2676 COOR: using atom subset. COOR: translation vector =( -38.965000 -0.454000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2676 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 52 atoms have been selected out of 2676 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2676 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 90 atoms have been selected out of 2676 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 2676 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2250(MAXA= 200000) NBOND= 2146(MAXB= 200000) -> NTHETA= 3527(MAXT= 400000) NGRP= 249(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 2250 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2898(MAXA= 200000) NBOND= 2578(MAXB= 200000) -> NTHETA= 3743(MAXT= 400000) NGRP= 465(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2898 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2898 COOR: using atom subset. COOR: translation vector =( -38.965000 -0.454000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 77 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 78 atoms have been selected out of 2898 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 2898 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2433(MAXA= 200000) NBOND= 2268(MAXB= 200000) -> NTHETA= 3588(MAXT= 400000) NGRP= 310(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 2433 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3081(MAXA= 200000) NBOND= 2700(MAXB= 200000) -> NTHETA= 3804(MAXT= 400000) NGRP= 526(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3081 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3081 COOR: using atom subset. COOR: translation vector =( -38.965000 -0.454000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3081 CNSsolve> ! all new water 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 3081 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3081 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 200 atoms have been selected out of 3081 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 3081 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2475(MAXA= 200000) NBOND= 2296(MAXB= 200000) -> NTHETA= 3602(MAXT= 400000) NGRP= 324(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 2475 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3123(MAXA= 200000) NBOND= 2728(MAXB= 200000) -> NTHETA= 3818(MAXT= 400000) NGRP= 540(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3123 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3123 COOR: using atom subset. COOR: translation vector =( -38.965000 -0.454000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3123 CNSsolve> ! all new water 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 3123 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3123 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3123 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3123 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2475(MAXA= 200000) NBOND= 2296(MAXB= 200000) -> NTHETA= 3602(MAXT= 400000) NGRP= 324(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W125" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2475 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 18.4020 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3123(MAXA= 200000) NBOND= 2728(MAXB= 200000) -> NTHETA= 3818(MAXT= 400000) NGRP= 540(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3123 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3123 COOR: using atom subset. COOR: translation vector =( -38.965000 18.402000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3123 CNSsolve> ! all new water 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 3123 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3123 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3123 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3123 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2475(MAXA= 200000) NBOND= 2296(MAXB= 200000) -> NTHETA= 3602(MAXT= 400000) NGRP= 324(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2475 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3123(MAXA= 200000) NBOND= 2728(MAXB= 200000) -> NTHETA= 3818(MAXT= 400000) NGRP= 540(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3123 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3123 COOR: using atom subset. COOR: translation vector =( -38.965000 18.402000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3123 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 45 atoms have been selected out of 3123 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3123 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 111 atoms have been selected out of 3123 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 3123 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2655(MAXA= 200000) NBOND= 2416(MAXB= 200000) -> NTHETA= 3662(MAXT= 400000) NGRP= 384(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 2655 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3303(MAXA= 200000) NBOND= 2848(MAXB= 200000) -> NTHETA= 3878(MAXT= 400000) NGRP= 600(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3303 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3303 COOR: using atom subset. COOR: translation vector =( -38.965000 18.402000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3303 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 33 atoms have been selected out of 3303 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3303 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 129 atoms have been selected out of 3303 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 3303 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2817(MAXA= 200000) NBOND= 2524(MAXB= 200000) -> NTHETA= 3716(MAXT= 400000) NGRP= 438(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 2817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3465(MAXA= 200000) NBOND= 2956(MAXB= 200000) -> NTHETA= 3932(MAXT= 400000) NGRP= 654(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3465 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3465 COOR: using atom subset. COOR: translation vector =( -38.965000 18.402000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> ! all new water 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 3465 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3465 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3465 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2817(MAXA= 200000) NBOND= 2524(MAXB= 200000) -> NTHETA= 3716(MAXT= 400000) NGRP= 438(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3465(MAXA= 200000) NBOND= 2956(MAXB= 200000) -> NTHETA= 3932(MAXT= 400000) NGRP= 654(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3465 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3465 COOR: using atom subset. COOR: translation vector =( -38.965000 18.402000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> ! all new water 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 3465 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3465 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3465 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2817(MAXA= 200000) NBOND= 2524(MAXB= 200000) -> NTHETA= 3716(MAXT= 400000) NGRP= 438(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W135" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 37.2580 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3465(MAXA= 200000) NBOND= 2956(MAXB= 200000) -> NTHETA= 3932(MAXT= 400000) NGRP= 654(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3465 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3465 COOR: using atom subset. COOR: translation vector =( -38.965000 37.258000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> ! all new water 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 3465 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3465 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3465 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2817(MAXA= 200000) NBOND= 2524(MAXB= 200000) -> NTHETA= 3716(MAXT= 400000) NGRP= 438(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3465(MAXA= 200000) NBOND= 2956(MAXB= 200000) -> NTHETA= 3932(MAXT= 400000) NGRP= 654(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3465 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3465 COOR: using atom subset. COOR: translation vector =( -38.965000 37.258000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3465 CNSsolve> ! all new water 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 3465 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3465 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3465 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2820(MAXA= 200000) NBOND= 2526(MAXB= 200000) -> NTHETA= 3717(MAXT= 400000) NGRP= 439(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2820 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3468(MAXA= 200000) NBOND= 2958(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3468 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3468 COOR: using atom subset. COOR: translation vector =( -38.965000 37.258000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> ! all new water 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 3468 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3468 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2820(MAXA= 200000) NBOND= 2526(MAXB= 200000) -> NTHETA= 3717(MAXT= 400000) NGRP= 439(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2820 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3468(MAXA= 200000) NBOND= 2958(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3468 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3468 COOR: using atom subset. COOR: translation vector =( -38.965000 37.258000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> ! all new water 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 3468 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3468 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2820(MAXA= 200000) NBOND= 2526(MAXB= 200000) -> NTHETA= 3717(MAXT= 400000) NGRP= 439(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2820 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3468(MAXA= 200000) NBOND= 2958(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3468 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3468 COOR: using atom subset. COOR: translation vector =( -38.965000 37.258000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> ! all new water 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 3468 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3468 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2820(MAXA= 200000) NBOND= 2526(MAXB= 200000) -> NTHETA= 3717(MAXT= 400000) NGRP= 439(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W145" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2820 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -20.1090 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.1660 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -19.3100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3468(MAXA= 200000) NBOND= 2958(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3468 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3468 COOR: using atom subset. COOR: translation vector =( -20.109000 -19.310000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 34 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3468 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 141 atoms have been selected out of 3468 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 3468 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2943(MAXA= 200000) NBOND= 2608(MAXB= 200000) -> NTHETA= 3758(MAXT= 400000) NGRP= 480(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 2943 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3591(MAXA= 200000) NBOND= 3040(MAXB= 200000) -> NTHETA= 3974(MAXT= 400000) NGRP= 696(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3591 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3591 COOR: using atom subset. COOR: translation vector =( -20.109000 -19.310000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3591 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 3591 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3591 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 149 atoms have been selected out of 3591 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 495 atoms have been selected out of 3591 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3096(MAXA= 200000) NBOND= 2710(MAXB= 200000) -> NTHETA= 3809(MAXT= 400000) NGRP= 531(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 153 atoms have been selected out of 3096 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3744(MAXA= 200000) NBOND= 3142(MAXB= 200000) -> NTHETA= 4025(MAXT= 400000) NGRP= 747(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3744 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3744 COOR: using atom subset. COOR: translation vector =( -20.109000 -19.310000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3744 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 63 atoms have been selected out of 3744 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3744 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 101 atoms have been selected out of 3744 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 492 atoms have been selected out of 3744 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3252(MAXA= 200000) NBOND= 2814(MAXB= 200000) -> NTHETA= 3861(MAXT= 400000) NGRP= 583(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 156 atoms have been selected out of 3252 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3900(MAXA= 200000) NBOND= 3246(MAXB= 200000) -> NTHETA= 4077(MAXT= 400000) NGRP= 799(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3900 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3900 COOR: using atom subset. COOR: translation vector =( -20.109000 -19.310000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3900 CNSsolve> ! all new water 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 3900 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3900 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 3900 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 3900 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3366(MAXA= 200000) NBOND= 2890(MAXB= 200000) -> NTHETA= 3899(MAXT= 400000) NGRP= 621(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 3366 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4014(MAXA= 200000) NBOND= 3322(MAXB= 200000) -> NTHETA= 4115(MAXT= 400000) NGRP= 837(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4014 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4014 COOR: using atom subset. COOR: translation vector =( -20.109000 -19.310000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4014 CNSsolve> ! all new water 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 4014 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4014 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4014 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4014 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3366(MAXA= 200000) NBOND= 2890(MAXB= 200000) -> NTHETA= 3899(MAXT= 400000) NGRP= 621(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W215" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3366 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.454000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4014(MAXA= 200000) NBOND= 3322(MAXB= 200000) -> NTHETA= 4115(MAXT= 400000) NGRP= 837(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4014 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4014 COOR: using atom subset. COOR: translation vector =( -20.109000 -0.454000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4014 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 58 atoms have been selected out of 4014 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4014 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 86 atoms have been selected out of 4014 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 432 atoms have been selected out of 4014 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3582(MAXA= 200000) NBOND= 3034(MAXB= 200000) -> NTHETA= 3971(MAXT= 400000) NGRP= 693(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 216 atoms have been selected out of 3582 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4230(MAXA= 200000) NBOND= 3466(MAXB= 200000) -> NTHETA= 4187(MAXT= 400000) NGRP= 909(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4230 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4230 COOR: using atom subset. COOR: translation vector =( -20.109000 -0.454000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4230 CNSsolve> ! all new water 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 4230 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4230 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 6 atoms have been selected out of 4230 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 381 atoms have been selected out of 4230 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3849(MAXA= 200000) NBOND= 3212(MAXB= 200000) -> NTHETA= 4060(MAXT= 400000) NGRP= 782(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 267 atoms have been selected out of 3849 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4497(MAXA= 200000) NBOND= 3644(MAXB= 200000) -> NTHETA= 4276(MAXT= 400000) NGRP= 998(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4497 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4497 COOR: using atom subset. COOR: translation vector =( -20.109000 -0.454000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4497 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 209 atoms have been selected out of 4497 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4497 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4497 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 4497 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3870(MAXA= 200000) NBOND= 3226(MAXB= 200000) -> NTHETA= 4067(MAXT= 400000) NGRP= 789(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 3870 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4518(MAXA= 200000) NBOND= 3658(MAXB= 200000) -> NTHETA= 4283(MAXT= 400000) NGRP= 1005(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4518 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4518 COOR: using atom subset. COOR: translation vector =( -20.109000 -0.454000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4518 CNSsolve> ! all new water 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 4518 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4518 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 99 atoms have been selected out of 4518 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 4518 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4074(MAXA= 200000) NBOND= 3362(MAXB= 200000) -> NTHETA= 4135(MAXT= 400000) NGRP= 857(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 4074 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4722(MAXA= 200000) NBOND= 3794(MAXB= 200000) -> NTHETA= 4351(MAXT= 400000) NGRP= 1073(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4722 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4722 COOR: using atom subset. COOR: translation vector =( -20.109000 -0.454000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4722 CNSsolve> ! all new water 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 4722 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4722 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4722 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4722 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4074(MAXA= 200000) NBOND= 3362(MAXB= 200000) -> NTHETA= 4135(MAXT= 400000) NGRP= 857(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W225" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4074 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 18.4020 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4722(MAXA= 200000) NBOND= 3794(MAXB= 200000) -> NTHETA= 4351(MAXT= 400000) NGRP= 1073(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4722 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4722 COOR: using atom subset. COOR: translation vector =( -20.109000 18.402000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4722 CNSsolve> ! all new water 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 4722 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4722 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 4722 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 4722 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4083(MAXA= 200000) NBOND= 3368(MAXB= 200000) -> NTHETA= 4138(MAXT= 400000) NGRP= 860(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 4083 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4731 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4731 COOR: using atom subset. COOR: translation vector =( -20.109000 18.402000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 60 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 93 atoms have been selected out of 4731 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4731 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4272(MAXA= 200000) NBOND= 3494(MAXB= 200000) -> NTHETA= 4201(MAXT= 400000) NGRP= 923(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 4272 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4920(MAXA= 200000) NBOND= 3926(MAXB= 200000) -> NTHETA= 4417(MAXT= 400000) NGRP= 1139(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4920 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4920 COOR: using atom subset. COOR: translation vector =( -20.109000 18.402000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4920 CNSsolve> ! all new water 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 4920 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4920 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 77 atoms have been selected out of 4920 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 4920 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4485(MAXA= 200000) NBOND= 3636(MAXB= 200000) -> NTHETA= 4272(MAXT= 400000) NGRP= 994(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 4485 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5133(MAXA= 200000) NBOND= 4068(MAXB= 200000) -> NTHETA= 4488(MAXT= 400000) NGRP= 1210(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5133 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5133 COOR: using atom subset. COOR: translation vector =( -20.109000 18.402000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5133 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5133 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5133 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 18.402000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W235" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 37.2580 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 37.258000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 37.258000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 37.258000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 37.258000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -20.109000 37.258000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4494(MAXA= 200000) NBOND= 3642(MAXB= 200000) -> NTHETA= 4275(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W245" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -1.25300 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.1660 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -19.3100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5142(MAXA= 200000) NBOND= 4074(MAXB= 200000) -> NTHETA= 4491(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5142 COOR: using atom subset. COOR: translation vector =( -1.253000 -19.310000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5142 CNSsolve> ! all new water 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 5142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 200 atoms have been selected out of 5142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 5142 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4539(MAXA= 200000) NBOND= 3672(MAXB= 200000) -> NTHETA= 4290(MAXT= 400000) NGRP= 1012(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 4539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5187(MAXA= 200000) NBOND= 4104(MAXB= 200000) -> NTHETA= 4506(MAXT= 400000) NGRP= 1228(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5187 COOR: using atom subset. COOR: translation vector =( -1.253000 -19.310000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5187 CNSsolve> ! all new water 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 5187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 189 atoms have been selected out of 5187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 5187 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4617(MAXA= 200000) NBOND= 3724(MAXB= 200000) -> NTHETA= 4316(MAXT= 400000) NGRP= 1038(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 4617 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5265(MAXA= 200000) NBOND= 4156(MAXB= 200000) -> NTHETA= 4532(MAXT= 400000) NGRP= 1254(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5265 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5265 COOR: using atom subset. COOR: translation vector =( -1.253000 -19.310000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5265 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 34 atoms have been selected out of 5265 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5265 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 122 atoms have been selected out of 5265 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 5265 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4797(MAXA= 200000) NBOND= 3844(MAXB= 200000) -> NTHETA= 4376(MAXT= 400000) NGRP= 1098(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 4797 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5445(MAXA= 200000) NBOND= 4276(MAXB= 200000) -> NTHETA= 4592(MAXT= 400000) NGRP= 1314(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5445 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5445 COOR: using atom subset. COOR: translation vector =( -1.253000 -19.310000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5445 CNSsolve> ! all new water 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 5445 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5445 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 5445 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 5445 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4920(MAXA= 200000) NBOND= 3926(MAXB= 200000) -> NTHETA= 4417(MAXT= 400000) NGRP= 1139(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 4920 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5568 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5568 COOR: using atom subset. COOR: translation vector =( -1.253000 -19.310000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5568 CNSsolve> ! all new water 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 5568 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5568 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5568 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5568 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4920(MAXA= 200000) NBOND= 3926(MAXB= 200000) -> NTHETA= 4417(MAXT= 400000) NGRP= 1139(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W315" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4920 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.454000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5568 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5568 COOR: using atom subset. COOR: translation vector =( -1.253000 -0.454000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5568 CNSsolve> ! all new water 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 5568 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5568 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 5568 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 5568 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4965(MAXA= 200000) NBOND= 3956(MAXB= 200000) -> NTHETA= 4432(MAXT= 400000) NGRP= 1154(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 4965 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5613(MAXA= 200000) NBOND= 4388(MAXB= 200000) -> NTHETA= 4648(MAXT= 400000) NGRP= 1370(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5613 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5613 COOR: using atom subset. COOR: translation vector =( -1.253000 -0.454000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5613 CNSsolve> ! all new water 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 5613 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5613 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 180 atoms have been selected out of 5613 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 5613 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5073(MAXA= 200000) NBOND= 4028(MAXB= 200000) -> NTHETA= 4468(MAXT= 400000) NGRP= 1190(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 5073 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5721(MAXA= 200000) NBOND= 4460(MAXB= 200000) -> NTHETA= 4684(MAXT= 400000) NGRP= 1406(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5721 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5721 COOR: using atom subset. COOR: translation vector =( -1.253000 -0.454000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5721 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 67 atoms have been selected out of 5721 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5721 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 77 atoms have been selected out of 5721 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 432 atoms have been selected out of 5721 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5289(MAXA= 200000) NBOND= 4172(MAXB= 200000) -> NTHETA= 4540(MAXT= 400000) NGRP= 1262(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 216 atoms have been selected out of 5289 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5937(MAXA= 200000) NBOND= 4604(MAXB= 200000) -> NTHETA= 4756(MAXT= 400000) NGRP= 1478(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5937 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5937 COOR: using atom subset. COOR: translation vector =( -1.253000 -0.454000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5937 CNSsolve> ! all new water 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 5937 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5937 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 137 atoms have been selected out of 5937 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 492 atoms have been selected out of 5937 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5445(MAXA= 200000) NBOND= 4276(MAXB= 200000) -> NTHETA= 4592(MAXT= 400000) NGRP= 1314(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 156 atoms have been selected out of 5445 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6093(MAXA= 200000) NBOND= 4708(MAXB= 200000) -> NTHETA= 4808(MAXT= 400000) NGRP= 1530(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6093 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6093 COOR: using atom subset. COOR: translation vector =( -1.253000 -0.454000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6093 CNSsolve> ! all new water 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 6093 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6093 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6093 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6093 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5445(MAXA= 200000) NBOND= 4276(MAXB= 200000) -> NTHETA= 4592(MAXT= 400000) NGRP= 1314(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W325" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5445 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 18.4020 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6093(MAXA= 200000) NBOND= 4708(MAXB= 200000) -> NTHETA= 4808(MAXT= 400000) NGRP= 1530(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6093 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6093 COOR: using atom subset. COOR: translation vector =( -1.253000 18.402000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6093 CNSsolve> ! all new water 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 6093 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6093 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6093 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6093 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5445(MAXA= 200000) NBOND= 4276(MAXB= 200000) -> NTHETA= 4592(MAXT= 400000) NGRP= 1314(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5445 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6093(MAXA= 200000) NBOND= 4708(MAXB= 200000) -> NTHETA= 4808(MAXT= 400000) NGRP= 1530(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6093 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6093 COOR: using atom subset. COOR: translation vector =( -1.253000 18.402000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6093 CNSsolve> ! all new water 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 6093 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6093 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6093 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6093 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5460(MAXA= 200000) NBOND= 4286(MAXB= 200000) -> NTHETA= 4597(MAXT= 400000) NGRP= 1319(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5460 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6108(MAXA= 200000) NBOND= 4718(MAXB= 200000) -> NTHETA= 4813(MAXT= 400000) NGRP= 1535(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6108 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6108 COOR: using atom subset. COOR: translation vector =( -1.253000 18.402000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6108 CNSsolve> ! all new water 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 6108 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6108 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 195 atoms have been selected out of 6108 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 6108 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 18.402000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 18.402000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W335" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 37.2580 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 37.258000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 37.258000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 37.258000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 37.258000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( -1.253000 37.258000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W345" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.6030 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.1660 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -19.3100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( 17.603000 -19.310000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( 17.603000 -19.310000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4322(MAXB= 200000) -> NTHETA= 4615(MAXT= 400000) NGRP= 1337(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6162(MAXA= 200000) NBOND= 4754(MAXB= 200000) -> NTHETA= 4831(MAXT= 400000) NGRP= 1553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( 17.603000 -19.310000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5517(MAXA= 200000) NBOND= 4324(MAXB= 200000) -> NTHETA= 4616(MAXT= 400000) NGRP= 1338(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5517 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6165(MAXA= 200000) NBOND= 4756(MAXB= 200000) -> NTHETA= 4832(MAXT= 400000) NGRP= 1554(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6165 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6165 COOR: using atom subset. COOR: translation vector =( 17.603000 -19.310000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6165 CNSsolve> ! all new water 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 6165 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6165 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 197 atoms have been selected out of 6165 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6165 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6216(MAXA= 200000) NBOND= 4790(MAXB= 200000) -> NTHETA= 4849(MAXT= 400000) NGRP= 1571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6216 COOR: using atom subset. COOR: translation vector =( 17.603000 -19.310000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> ! all new water 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 6216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W415" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.454000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6216(MAXA= 200000) NBOND= 4790(MAXB= 200000) -> NTHETA= 4849(MAXT= 400000) NGRP= 1571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6216 COOR: using atom subset. COOR: translation vector =( 17.603000 -0.454000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> ! all new water 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 6216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6216(MAXA= 200000) NBOND= 4790(MAXB= 200000) -> NTHETA= 4849(MAXT= 400000) NGRP= 1571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6216 COOR: using atom subset. COOR: translation vector =( 17.603000 -0.454000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> ! all new water 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 6216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5568(MAXA= 200000) NBOND= 4358(MAXB= 200000) -> NTHETA= 4633(MAXT= 400000) NGRP= 1355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6216(MAXA= 200000) NBOND= 4790(MAXB= 200000) -> NTHETA= 4849(MAXT= 400000) NGRP= 1571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6216 COOR: using atom subset. COOR: translation vector =( 17.603000 -0.454000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6216 CNSsolve> ! all new water 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 6216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5583(MAXA= 200000) NBOND= 4368(MAXB= 200000) -> NTHETA= 4638(MAXT= 400000) NGRP= 1360(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5583 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6231(MAXA= 200000) NBOND= 4800(MAXB= 200000) -> NTHETA= 4854(MAXT= 400000) NGRP= 1576(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6231 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6231 COOR: using atom subset. COOR: translation vector =( 17.603000 -0.454000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6231 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 6231 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6231 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 156 atoms have been selected out of 6231 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 6231 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 -0.454000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W425" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 18.4020 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 18.402000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 18.402000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 18.402000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 18.402000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 18.402000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W435" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 37.2580 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -71.5880 (real) CNSsolve> while ($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 $ZTRANS set to -52.7320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 37.258000 -52.732000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -33.8760 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 37.258000 -33.876000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -15.0200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 37.258000 -15.020000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 3.83600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 37.258000 3.836000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 22.6920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6363(MAXA= 200000) NBOND= 4888(MAXB= 200000) -> NTHETA= 4898(MAXT= 400000) NGRP= 1620(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6363 COOR: using atom subset. COOR: translation vector =( 17.603000 37.258000 22.692000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> ! all new water 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 6363 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W445" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5715 atoms have been selected out of 5715 CNSsolve>show min (store1) (segid w*) SELRPN: 3858 atoms have been selected out of 5715 SHOW: minimum of selected elements = 1858.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3858 atoms have been selected out of 5715 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3858 atoms have been selected out of 5715 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3858 atoms have been selected out of 5715 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5715 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5715(MAXA= 200000) NBOND= 4456(MAXB= 200000) -> NTHETA= 4682(MAXT= 400000) NGRP= 1404(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1857 atoms have been selected out of 5715 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_14_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB_w/resa_14_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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 6 atoms have been selected out of 5715 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 5715 SELRPN: 6 atoms have been selected out of 5715 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 5715 SELRPN: 6 atoms have been selected out of 5715 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 5715 SELRPN: 6 atoms have been selected out of 5715 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 5715 SELRPN: 6 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 3 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 2 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 9 and name C ) (resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 10 and name N ) (resid 10 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 10 and name C ) (resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 11 and name N ) (resid 11 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 24 and name C ) (resid 25 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 25 and name N ) (resid 25 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 25 and name C ) (resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 26 and name N ) (resid 26 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 26 and name C ) (resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 27 and name N ) (resid 27 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 32 and name C ) (resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 33 and name N ) (resid 33 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 33 and name C ) (resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 34 and name N ) (resid 34 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 47 and name C ) (resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 48 and name N ) (resid 48 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 58 and name C ) (resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 59 and name N ) (resid 59 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 59 and name C ) (resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 60 and name N ) (resid 60 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5715 SELRPN: 1 atoms have been selected out of 5715 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 5715 SELRPN: 1 atoms have been selected out of 5715 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: 3858 atoms have been selected out of 5715 SELRPN: 3858 atoms have been selected out of 5715 SELRPN: 3858 atoms have been selected out of 5715 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 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 5715 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11574 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9537 exclusions and 4748 interactions(1-4) NBONDS: found 551267 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7832.541 grad(E)=10.231 E(BOND)=18.465 E(ANGL)=12.107 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=715.741 E(ELEC)=-9293.621 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7921.270 grad(E)=8.603 E(BOND)=22.919 E(ANGL)=18.801 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=707.637 E(ELEC)=-9385.393 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8055.308 grad(E)=7.800 E(BOND)=108.834 E(ANGL)=144.084 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=680.797 E(ELEC)=-9703.790 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8216.045 grad(E)=6.265 E(BOND)=228.710 E(ANGL)=69.689 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=660.436 E(ELEC)=-9889.646 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8288.395 grad(E)=6.718 E(BOND)=459.924 E(ANGL)=21.829 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=637.432 E(ELEC)=-10122.347 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8513.412 grad(E)=6.156 E(BOND)=500.726 E(ANGL)=23.969 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=641.204 E(ELEC)=-10394.078 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8662.289 grad(E)=8.514 E(BOND)=804.194 E(ANGL)=43.912 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=662.030 E(ELEC)=-10887.192 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9045.557 grad(E)=11.395 E(BOND)=662.757 E(ANGL)=101.389 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=714.262 E(ELEC)=-11238.732 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9045.631 grad(E)=11.526 E(BOND)=662.663 E(ANGL)=105.089 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=715.421 E(ELEC)=-11243.570 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9442.580 grad(E)=9.594 E(BOND)=647.176 E(ANGL)=103.316 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=775.638 E(ELEC)=-11683.477 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9444.820 grad(E)=9.120 E(BOND)=638.852 E(ANGL)=86.218 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=769.498 E(ELEC)=-11654.155 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9604.263 grad(E)=7.301 E(BOND)=399.993 E(ANGL)=62.594 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=760.909 E(ELEC)=-11542.526 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9611.630 grad(E)=6.303 E(BOND)=429.894 E(ANGL)=43.673 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=762.042 E(ELEC)=-11562.007 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9681.993 grad(E)=5.507 E(BOND)=340.523 E(ANGL)=25.562 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=760.793 E(ELEC)=-11523.639 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9702.850 grad(E)=6.152 E(BOND)=282.148 E(ANGL)=28.623 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=760.121 E(ELEC)=-11488.509 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9762.637 grad(E)=6.725 E(BOND)=215.209 E(ANGL)=116.529 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=749.524 E(ELEC)=-11558.666 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9767.490 grad(E)=5.970 E(BOND)=226.306 E(ANGL)=83.507 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=751.527 E(ELEC)=-11543.596 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9859.090 grad(E)=5.726 E(BOND)=182.150 E(ANGL)=81.144 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=747.779 E(ELEC)=-11584.930 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-9969.399 grad(E)=7.451 E(BOND)=179.787 E(ANGL)=86.798 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=749.431 E(ELEC)=-11700.183 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10211.212 grad(E)=7.887 E(BOND)=302.957 E(ANGL)=57.203 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=734.602 E(ELEC)=-12020.740 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10220.270 grad(E)=8.772 E(BOND)=353.978 E(ANGL)=72.462 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=735.412 E(ELEC)=-12096.890 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- NBONDS: found 551572 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10301.831 grad(E)=8.522 E(BOND)=741.715 E(ANGL)=85.617 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=717.697 E(ELEC)=-12561.628 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10371.021 grad(E)=5.721 E(BOND)=538.570 E(ANGL)=29.808 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=721.024 E(ELEC)=-12375.190 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10417.590 grad(E)=5.306 E(BOND)=470.307 E(ANGL)=27.461 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=718.441 E(ELEC)=-12348.566 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10446.089 grad(E)=6.004 E(BOND)=396.487 E(ANGL)=34.204 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=714.873 E(ELEC)=-12306.420 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10500.079 grad(E)=6.352 E(BOND)=283.277 E(ANGL)=80.422 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=720.260 E(ELEC)=-12298.806 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10504.845 grad(E)=5.689 E(BOND)=303.618 E(ANGL)=58.280 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=718.867 E(ELEC)=-12300.377 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10573.930 grad(E)=5.434 E(BOND)=232.924 E(ANGL)=68.891 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=730.824 E(ELEC)=-12321.337 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-10621.188 grad(E)=6.710 E(BOND)=161.567 E(ANGL)=106.231 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=755.174 E(ELEC)=-12358.926 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10782.428 grad(E)=6.176 E(BOND)=247.401 E(ANGL)=66.243 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=800.083 E(ELEC)=-12610.923 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-10792.287 grad(E)=7.141 E(BOND)=302.724 E(ANGL)=72.660 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=820.253 E(ELEC)=-12702.691 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-10886.370 grad(E)=8.292 E(BOND)=340.179 E(ANGL)=67.277 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=867.785 E(ELEC)=-12876.377 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-10900.435 grad(E)=6.768 E(BOND)=318.336 E(ANGL)=41.825 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=853.096 E(ELEC)=-12828.459 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10977.796 grad(E)=6.095 E(BOND)=447.884 E(ANGL)=58.667 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=877.558 E(ELEC)=-13076.672 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10980.746 grad(E)=5.621 E(BOND)=419.684 E(ANGL)=48.261 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=873.135 E(ELEC)=-13036.593 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11024.579 grad(E)=5.396 E(BOND)=436.042 E(ANGL)=41.398 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=888.406 E(ELEC)=-13105.193 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11028.867 grad(E)=5.912 E(BOND)=446.116 E(ANGL)=49.597 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=895.473 E(ELEC)=-13134.820 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11101.276 grad(E)=5.473 E(BOND)=356.932 E(ANGL)=51.735 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=898.989 E(ELEC)=-13123.699 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11130.644 grad(E)=5.773 E(BOND)=301.746 E(ANGL)=58.022 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=905.175 E(ELEC)=-13110.354 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0010 ----------------------- | Etotal =-11099.754 grad(E)=10.611 E(BOND)=280.344 E(ANGL)=179.216 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=919.863 E(ELEC)=-13193.944 | | E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- 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 5715 CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17145 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9537 exclusions and 4748 interactions(1-4) NBONDS: found 552154 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11130.644 grad(E)=5.773 E(BOND)=301.746 E(ANGL)=58.022 | | E(DIHE)=713.989 E(IMPR)=0.161 E(VDW )=905.175 E(ELEC)=-13110.354 | | E(HARM)=0.000 E(CDIH)=0.173 E(NOE )=0.444 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11140.381 grad(E)=5.474 E(BOND)=299.121 E(ANGL)=56.564 | | E(DIHE)=713.783 E(IMPR)=0.161 E(VDW )=903.270 E(ELEC)=-13113.896 | | E(HARM)=0.001 E(CDIH)=0.165 E(NOE )=0.450 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11204.377 grad(E)=3.551 E(BOND)=292.217 E(ANGL)=49.763 | | E(DIHE)=711.929 E(IMPR)=0.189 E(VDW )=886.557 E(ELEC)=-13145.768 | | E(HARM)=0.112 E(CDIH)=0.112 E(NOE )=0.511 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11225.871 grad(E)=4.303 E(BOND)=315.615 E(ANGL)=54.361 | | E(DIHE)=710.075 E(IMPR)=0.276 E(VDW )=870.519 E(ELEC)=-13177.795 | | E(HARM)=0.407 E(CDIH)=0.093 E(NOE )=0.580 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11311.351 grad(E)=3.165 E(BOND)=319.947 E(ANGL)=50.280 | | E(DIHE)=707.243 E(IMPR)=0.821 E(VDW )=846.305 E(ELEC)=-13237.964 | | E(HARM)=1.131 E(CDIH)=0.292 E(NOE )=0.594 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11363.590 grad(E)=4.557 E(BOND)=391.775 E(ANGL)=56.379 | | E(DIHE)=702.645 E(IMPR)=2.711 E(VDW )=811.998 E(ELEC)=-13334.397 | | E(HARM)=3.644 E(CDIH)=1.037 E(NOE )=0.618 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-11475.778 grad(E)=6.177 E(BOND)=494.057 E(ANGL)=96.654 | | E(DIHE)=692.292 E(IMPR)=11.345 E(VDW )=737.359 E(ELEC)=-13522.280 | | E(HARM)=12.930 E(CDIH)=1.465 E(NOE )=0.398 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11479.850 grad(E)=5.152 E(BOND)=462.474 E(ANGL)=86.337 | | E(DIHE)=693.924 E(IMPR)=9.584 E(VDW )=747.855 E(ELEC)=-13492.723 | | E(HARM)=10.986 E(CDIH)=1.282 E(NOE )=0.430 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11605.771 grad(E)=4.229 E(BOND)=466.339 E(ANGL)=153.289 | | E(DIHE)=682.989 E(IMPR)=22.088 E(VDW )=684.644 E(ELEC)=-13641.802 | | E(HARM)=24.883 E(CDIH)=1.492 E(NOE )=0.307 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11606.546 grad(E)=4.558 E(BOND)=473.246 E(ANGL)=161.004 | | E(DIHE)=682.119 E(IMPR)=23.382 E(VDW )=679.928 E(ELEC)=-13654.440 | | E(HARM)=26.376 E(CDIH)=1.541 E(NOE )=0.297 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-11698.973 grad(E)=4.117 E(BOND)=420.046 E(ANGL)=220.560 | | E(DIHE)=674.190 E(IMPR)=36.493 E(VDW )=637.384 E(ELEC)=-13732.334 | | E(HARM)=43.262 E(CDIH)=1.144 E(NOE )=0.282 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11699.299 grad(E)=3.885 E(BOND)=419.168 E(ANGL)=216.111 | | E(DIHE)=674.596 E(IMPR)=35.679 E(VDW )=639.541 E(ELEC)=-13727.999 | | E(HARM)=42.183 E(CDIH)=1.139 E(NOE )=0.283 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11770.563 grad(E)=3.221 E(BOND)=346.161 E(ANGL)=241.327 | | E(DIHE)=670.458 E(IMPR)=42.807 E(VDW )=618.839 E(ELEC)=-13745.334 | | E(HARM)=54.313 E(CDIH)=0.618 E(NOE )=0.247 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11770.937 grad(E)=3.449 E(BOND)=344.709 E(ANGL)=243.888 | | E(DIHE)=670.161 E(IMPR)=43.403 E(VDW )=617.362 E(ELEC)=-13746.665 | | E(HARM)=55.355 E(CDIH)=0.606 E(NOE )=0.244 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11815.470 grad(E)=3.764 E(BOND)=318.946 E(ANGL)=253.193 | | E(DIHE)=667.126 E(IMPR)=47.003 E(VDW )=604.983 E(ELEC)=-13772.944 | | E(HARM)=65.853 E(CDIH)=0.214 E(NOE )=0.156 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11817.276 grad(E)=3.120 E(BOND)=315.707 E(ANGL)=250.430 | | E(DIHE)=667.598 E(IMPR)=46.368 E(VDW )=606.856 E(ELEC)=-13768.630 | | E(HARM)=63.983 E(CDIH)=0.242 E(NOE )=0.169 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11873.875 grad(E)=2.713 E(BOND)=313.338 E(ANGL)=236.948 | | E(DIHE)=666.160 E(IMPR)=46.106 E(VDW )=597.475 E(ELEC)=-13804.561 | | E(HARM)=70.176 E(CDIH)=0.356 E(NOE )=0.128 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11895.618 grad(E)=4.389 E(BOND)=335.875 E(ANGL)=234.078 | | E(DIHE)=664.917 E(IMPR)=46.297 E(VDW )=588.702 E(ELEC)=-13844.624 | | E(HARM)=78.312 E(CDIH)=0.728 E(NOE )=0.096 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11975.497 grad(E)=3.434 E(BOND)=354.526 E(ANGL)=223.722 | | E(DIHE)=664.609 E(IMPR)=45.517 E(VDW )=577.365 E(ELEC)=-13937.136 | | E(HARM)=94.905 E(CDIH)=0.907 E(NOE )=0.089 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11975.520 grad(E)=3.486 E(BOND)=355.628 E(ANGL)=223.952 | | E(DIHE)=664.621 E(IMPR)=45.524 E(VDW )=577.233 E(ELEC)=-13938.709 | | E(HARM)=95.229 E(CDIH)=0.914 E(NOE )=0.089 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12021.737 grad(E)=3.058 E(BOND)=372.698 E(ANGL)=220.050 | | E(DIHE)=664.284 E(IMPR)=44.244 E(VDW )=572.370 E(ELEC)=-14002.297 | | E(HARM)=106.287 E(CDIH)=0.534 E(NOE )=0.093 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12021.821 grad(E)=2.946 E(BOND)=370.435 E(ANGL)=219.928 | | E(DIHE)=664.292 E(IMPR)=44.278 E(VDW )=572.509 E(ELEC)=-13999.692 | | E(HARM)=105.795 E(CDIH)=0.540 E(NOE )=0.093 | ------------------------------------------------------------------------------- NBONDS: found 552334 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12059.752 grad(E)=2.759 E(BOND)=375.687 E(ANGL)=206.211 | | E(DIHE)=663.568 E(IMPR)=42.509 E(VDW )=571.463 E(ELEC)=-14032.245 | | E(HARM)=112.760 E(CDIH)=0.216 E(NOE )=0.081 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12061.312 grad(E)=3.280 E(BOND)=383.038 E(ANGL)=204.106 | | E(DIHE)=663.409 E(IMPR)=42.135 E(VDW )=571.437 E(ELEC)=-14040.342 | | E(HARM)=114.646 E(CDIH)=0.181 E(NOE )=0.078 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12111.682 grad(E)=2.680 E(BOND)=379.469 E(ANGL)=185.307 | | E(DIHE)=662.361 E(IMPR)=39.432 E(VDW )=572.806 E(ELEC)=-14074.929 | | E(HARM)=123.543 E(CDIH)=0.266 E(NOE )=0.062 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-12115.783 grad(E)=3.361 E(BOND)=388.134 E(ANGL)=181.851 | | E(DIHE)=662.031 E(IMPR)=38.594 E(VDW )=573.927 E(ELEC)=-14088.080 | | E(HARM)=127.367 E(CDIH)=0.335 E(NOE )=0.057 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12168.777 grad(E)=3.289 E(BOND)=378.081 E(ANGL)=177.684 | | E(DIHE)=659.959 E(IMPR)=35.513 E(VDW )=574.022 E(ELEC)=-14136.229 | | E(HARM)=141.738 E(CDIH)=0.377 E(NOE )=0.078 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12168.818 grad(E)=3.208 E(BOND)=377.393 E(ANGL)=177.414 | | E(DIHE)=660.007 E(IMPR)=35.577 E(VDW )=573.964 E(ELEC)=-14134.927 | | E(HARM)=141.304 E(CDIH)=0.374 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12205.853 grad(E)=3.467 E(BOND)=367.785 E(ANGL)=182.210 | | E(DIHE)=657.432 E(IMPR)=33.564 E(VDW )=572.194 E(ELEC)=-14174.759 | | E(HARM)=155.209 E(CDIH)=0.397 E(NOE )=0.115 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12207.844 grad(E)=2.832 E(BOND)=363.171 E(ANGL)=179.504 | | E(DIHE)=657.874 E(IMPR)=33.849 E(VDW )=572.262 E(ELEC)=-14167.404 | | E(HARM)=152.427 E(CDIH)=0.366 E(NOE )=0.107 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12241.549 grad(E)=2.472 E(BOND)=357.389 E(ANGL)=180.481 | | E(DIHE)=656.149 E(IMPR)=32.713 E(VDW )=572.991 E(ELEC)=-14202.565 | | E(HARM)=160.856 E(CDIH)=0.322 E(NOE )=0.116 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12242.137 grad(E)=2.762 E(BOND)=359.970 E(ANGL)=181.400 | | E(DIHE)=655.902 E(IMPR)=32.579 E(VDW )=573.212 E(ELEC)=-14207.881 | | E(HARM)=162.228 E(CDIH)=0.334 E(NOE )=0.118 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12283.284 grad(E)=2.629 E(BOND)=353.896 E(ANGL)=183.664 | | E(DIHE)=653.260 E(IMPR)=31.964 E(VDW )=578.982 E(ELEC)=-14257.399 | | E(HARM)=171.712 E(CDIH)=0.521 E(NOE )=0.117 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12286.411 grad(E)=3.341 E(BOND)=359.799 E(ANGL)=187.124 | | E(DIHE)=652.378 E(IMPR)=31.882 E(VDW )=581.465 E(ELEC)=-14275.398 | | E(HARM)=175.493 E(CDIH)=0.731 E(NOE )=0.116 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12336.282 grad(E)=2.804 E(BOND)=351.620 E(ANGL)=189.029 | | E(DIHE)=649.015 E(IMPR)=32.511 E(VDW )=595.083 E(ELEC)=-14345.568 | | E(HARM)=190.545 E(CDIH)=1.383 E(NOE )=0.101 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12337.058 grad(E)=3.124 E(BOND)=354.566 E(ANGL)=190.928 | | E(DIHE)=648.591 E(IMPR)=32.684 E(VDW )=597.255 E(ELEC)=-14355.580 | | E(HARM)=192.898 E(CDIH)=1.501 E(NOE )=0.099 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12380.076 grad(E)=2.946 E(BOND)=363.892 E(ANGL)=196.453 | | E(DIHE)=646.030 E(IMPR)=34.425 E(VDW )=612.575 E(ELEC)=-14443.657 | | E(HARM)=209.485 E(CDIH)=0.642 E(NOE )=0.080 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12380.077 grad(E)=2.930 E(BOND)=363.648 E(ANGL)=196.362 | | E(DIHE)=646.044 E(IMPR)=34.412 E(VDW )=612.472 E(ELEC)=-14443.114 | | E(HARM)=209.375 E(CDIH)=0.645 E(NOE )=0.080 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12416.677 grad(E)=2.849 E(BOND)=383.278 E(ANGL)=198.719 | | E(DIHE)=643.945 E(IMPR)=35.686 E(VDW )=622.500 E(ELEC)=-14525.830 | | E(HARM)=224.452 E(CDIH)=0.489 E(NOE )=0.084 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12416.697 grad(E)=2.790 E(BOND)=382.177 E(ANGL)=198.510 | | E(DIHE)=643.992 E(IMPR)=35.650 E(VDW )=622.242 E(ELEC)=-14523.915 | | E(HARM)=224.081 E(CDIH)=0.483 E(NOE )=0.084 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17145 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12640.778 grad(E)=2.911 E(BOND)=382.177 E(ANGL)=198.510 | | E(DIHE)=643.992 E(IMPR)=35.650 E(VDW )=622.242 E(ELEC)=-14523.915 | | E(HARM)=0.000 E(CDIH)=0.483 E(NOE )=0.084 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12649.768 grad(E)=2.371 E(BOND)=377.914 E(ANGL)=196.461 | | E(DIHE)=643.823 E(IMPR)=35.650 E(VDW )=621.504 E(ELEC)=-14525.619 | | E(HARM)=0.005 E(CDIH)=0.409 E(NOE )=0.086 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-12665.512 grad(E)=2.375 E(BOND)=377.528 E(ANGL)=191.311 | | E(DIHE)=643.180 E(IMPR)=35.675 E(VDW )=618.723 E(ELEC)=-14532.338 | | E(HARM)=0.118 E(CDIH)=0.199 E(NOE )=0.093 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12690.690 grad(E)=1.778 E(BOND)=377.426 E(ANGL)=186.772 | | E(DIHE)=642.695 E(IMPR)=36.057 E(VDW )=615.665 E(ELEC)=-14550.080 | | E(HARM)=0.357 E(CDIH)=0.316 E(NOE )=0.101 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12700.531 grad(E)=2.669 E(BOND)=390.439 E(ANGL)=185.907 | | E(DIHE)=642.266 E(IMPR)=36.626 E(VDW )=612.640 E(ELEC)=-14570.062 | | E(HARM)=0.900 E(CDIH)=0.643 E(NOE )=0.110 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12736.389 grad(E)=2.612 E(BOND)=397.175 E(ANGL)=197.154 | | E(DIHE)=641.915 E(IMPR)=39.163 E(VDW )=608.377 E(ELEC)=-14623.737 | | E(HARM)=2.863 E(CDIH)=0.588 E(NOE )=0.114 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12736.408 grad(E)=2.673 E(BOND)=397.854 E(ANGL)=197.668 | | E(DIHE)=641.913 E(IMPR)=39.233 E(VDW )=608.301 E(ELEC)=-14625.009 | | E(HARM)=2.927 E(CDIH)=0.589 E(NOE )=0.114 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12768.657 grad(E)=2.490 E(BOND)=400.435 E(ANGL)=221.789 | | E(DIHE)=641.108 E(IMPR)=43.507 E(VDW )=604.075 E(ELEC)=-14686.967 | | E(HARM)=6.625 E(CDIH)=0.671 E(NOE )=0.101 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12769.000 grad(E)=2.247 E(BOND)=398.095 E(ANGL)=218.583 | | E(DIHE)=641.161 E(IMPR)=43.066 E(VDW )=604.351 E(ELEC)=-14681.202 | | E(HARM)=6.198 E(CDIH)=0.645 E(NOE )=0.102 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12793.945 grad(E)=2.027 E(BOND)=396.167 E(ANGL)=237.165 | | E(DIHE)=640.244 E(IMPR)=46.490 E(VDW )=606.078 E(ELEC)=-14729.970 | | E(HARM)=9.428 E(CDIH)=0.375 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12794.128 grad(E)=2.205 E(BOND)=397.580 E(ANGL)=239.303 | | E(DIHE)=640.162 E(IMPR)=46.832 E(VDW )=606.305 E(ELEC)=-14734.530 | | E(HARM)=9.780 E(CDIH)=0.364 E(NOE )=0.075 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12818.428 grad(E)=2.268 E(BOND)=398.742 E(ANGL)=256.529 | | E(DIHE)=639.177 E(IMPR)=50.489 E(VDW )=611.630 E(ELEC)=-14789.652 | | E(HARM)=14.193 E(CDIH)=0.412 E(NOE )=0.053 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12818.429 grad(E)=2.281 E(BOND)=398.856 E(ANGL)=256.660 | | E(DIHE)=639.171 E(IMPR)=50.512 E(VDW )=611.666 E(ELEC)=-14789.983 | | E(HARM)=14.223 E(CDIH)=0.413 E(NOE )=0.053 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12845.224 grad(E)=2.054 E(BOND)=397.766 E(ANGL)=271.910 | | E(DIHE)=637.470 E(IMPR)=54.065 E(VDW )=617.370 E(ELEC)=-14844.171 | | E(HARM)=19.856 E(CDIH)=0.466 E(NOE )=0.044 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12845.504 grad(E)=2.272 E(BOND)=399.437 E(ANGL)=274.384 | | E(DIHE)=637.297 E(IMPR)=54.489 E(VDW )=618.106 E(ELEC)=-14850.327 | | E(HARM)=20.589 E(CDIH)=0.477 E(NOE )=0.043 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12873.211 grad(E)=2.245 E(BOND)=404.269 E(ANGL)=294.167 | | E(DIHE)=635.288 E(IMPR)=58.189 E(VDW )=624.792 E(ELEC)=-14918.631 | | E(HARM)=28.362 E(CDIH)=0.309 E(NOE )=0.045 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12873.237 grad(E)=2.316 E(BOND)=404.977 E(ANGL)=295.044 | | E(DIHE)=635.231 E(IMPR)=58.314 E(VDW )=625.036 E(ELEC)=-14920.835 | | E(HARM)=28.644 E(CDIH)=0.306 E(NOE )=0.045 | ------------------------------------------------------------------------------- NBONDS: found 553078 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12895.037 grad(E)=2.530 E(BOND)=417.374 E(ANGL)=312.987 | | E(DIHE)=633.660 E(IMPR)=61.185 E(VDW )=631.477 E(ELEC)=-14990.217 | | E(HARM)=38.007 E(CDIH)=0.444 E(NOE )=0.046 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-12896.094 grad(E)=2.045 E(BOND)=411.355 E(ANGL)=309.002 | | E(DIHE)=633.914 E(IMPR)=60.654 E(VDW )=630.219 E(ELEC)=-14977.890 | | E(HARM)=36.198 E(CDIH)=0.406 E(NOE )=0.046 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12921.768 grad(E)=1.960 E(BOND)=414.581 E(ANGL)=309.266 | | E(DIHE)=632.534 E(IMPR)=61.318 E(VDW )=633.186 E(ELEC)=-15015.517 | | E(HARM)=42.387 E(CDIH)=0.438 E(NOE )=0.039 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12928.125 grad(E)=3.120 E(BOND)=427.887 E(ANGL)=311.924 | | E(DIHE)=631.488 E(IMPR)=61.938 E(VDW )=635.982 E(ELEC)=-15046.039 | | E(HARM)=47.998 E(CDIH)=0.662 E(NOE )=0.033 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12974.563 grad(E)=2.348 E(BOND)=430.897 E(ANGL)=311.808 | | E(DIHE)=628.959 E(IMPR)=62.421 E(VDW )=644.183 E(ELEC)=-15116.062 | | E(HARM)=62.037 E(CDIH)=1.175 E(NOE )=0.018 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12985.796 grad(E)=3.389 E(BOND)=449.609 E(ANGL)=318.196 | | E(DIHE)=627.175 E(IMPR)=63.082 E(VDW )=652.126 E(ELEC)=-15173.079 | | E(HARM)=75.344 E(CDIH)=1.741 E(NOE )=0.010 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13043.992 grad(E)=2.875 E(BOND)=447.018 E(ANGL)=321.817 | | E(DIHE)=624.070 E(IMPR)=63.450 E(VDW )=676.978 E(ELEC)=-15288.197 | | E(HARM)=109.894 E(CDIH)=0.978 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13043.992 grad(E)=2.881 E(BOND)=447.102 E(ANGL)=321.850 | | E(DIHE)=624.064 E(IMPR)=63.452 E(VDW )=677.042 E(ELEC)=-15288.460 | | E(HARM)=109.982 E(CDIH)=0.976 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13083.877 grad(E)=2.989 E(BOND)=436.621 E(ANGL)=318.569 | | E(DIHE)=622.411 E(IMPR)=62.732 E(VDW )=694.757 E(ELEC)=-15356.014 | | E(HARM)=136.265 E(CDIH)=0.782 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13083.986 grad(E)=2.839 E(BOND)=435.583 E(ANGL)=318.423 | | E(DIHE)=622.486 E(IMPR)=62.755 E(VDW )=693.787 E(ELEC)=-15352.638 | | E(HARM)=134.867 E(CDIH)=0.751 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13121.696 grad(E)=2.643 E(BOND)=431.192 E(ANGL)=311.248 | | E(DIHE)=621.309 E(IMPR)=61.487 E(VDW )=711.739 E(ELEC)=-15419.285 | | E(HARM)=160.054 E(CDIH)=0.559 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13121.730 grad(E)=2.564 E(BOND)=430.495 E(ANGL)=311.239 | | E(DIHE)=621.338 E(IMPR)=61.517 E(VDW )=711.171 E(ELEC)=-15417.316 | | E(HARM)=159.267 E(CDIH)=0.559 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13154.373 grad(E)=2.341 E(BOND)=430.360 E(ANGL)=298.233 | | E(DIHE)=620.805 E(IMPR)=59.851 E(VDW )=721.216 E(ELEC)=-15464.700 | | E(HARM)=179.174 E(CDIH)=0.686 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13154.512 grad(E)=2.496 E(BOND)=431.874 E(ANGL)=297.773 | | E(DIHE)=620.782 E(IMPR)=59.751 E(VDW )=721.983 E(ELEC)=-15468.022 | | E(HARM)=180.643 E(CDIH)=0.703 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13185.878 grad(E)=2.402 E(BOND)=424.164 E(ANGL)=285.662 | | E(DIHE)=620.370 E(IMPR)=58.200 E(VDW )=730.540 E(ELEC)=-15505.972 | | E(HARM)=200.814 E(CDIH)=0.341 E(NOE )=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13185.885 grad(E)=2.437 E(BOND)=424.368 E(ANGL)=285.583 | | E(DIHE)=620.368 E(IMPR)=58.181 E(VDW )=730.685 E(ELEC)=-15506.542 | | E(HARM)=201.132 E(CDIH)=0.338 E(NOE )=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13207.982 grad(E)=2.677 E(BOND)=424.088 E(ANGL)=274.081 | | E(DIHE)=619.960 E(IMPR)=57.288 E(VDW )=741.759 E(ELEC)=-15546.432 | | E(HARM)=220.988 E(CDIH)=0.261 E(NOE )=0.025 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13209.603 grad(E)=2.066 E(BOND)=419.663 E(ANGL)=275.213 | | E(DIHE)=620.008 E(IMPR)=57.425 E(VDW )=739.244 E(ELEC)=-15538.122 | | E(HARM)=216.686 E(CDIH)=0.264 E(NOE )=0.016 | ------------------------------------------------------------------------------- NBONDS: found 553921 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13231.085 grad(E)=1.580 E(BOND)=417.615 E(ANGL)=264.657 | | E(DIHE)=619.627 E(IMPR)=57.253 E(VDW )=745.060 E(ELEC)=-15562.689 | | E(HARM)=227.050 E(CDIH)=0.293 E(NOE )=0.050 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13232.751 grad(E)=2.004 E(BOND)=421.343 E(ANGL)=262.001 | | E(DIHE)=619.513 E(IMPR)=57.245 E(VDW )=747.457 E(ELEC)=-15571.734 | | E(HARM)=231.048 E(CDIH)=0.308 E(NOE )=0.068 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13249.659 grad(E)=2.396 E(BOND)=427.641 E(ANGL)=251.972 | | E(DIHE)=618.649 E(IMPR)=57.489 E(VDW )=752.804 E(ELEC)=-15601.974 | | E(HARM)=243.215 E(CDIH)=0.407 E(NOE )=0.137 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13250.519 grad(E)=1.942 E(BOND)=423.680 E(ANGL)=252.965 | | E(DIHE)=618.795 E(IMPR)=57.416 E(VDW )=751.704 E(ELEC)=-15596.502 | | E(HARM)=240.919 E(CDIH)=0.382 E(NOE )=0.123 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13268.944 grad(E)=1.639 E(BOND)=433.135 E(ANGL)=250.591 | | E(DIHE)=617.738 E(IMPR)=57.473 E(VDW )=752.252 E(ELEC)=-15629.399 | | E(HARM)=248.540 E(CDIH)=0.570 E(NOE )=0.156 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (mass = 100) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (fbeta = 0) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5715 atoms have been selected out of 5715 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 = $kharm) (not name h* ) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.61932 -1.11573 -21.18768 velocity [A/ps] : 0.00521 -0.00042 -0.02889 ang. mom. [amu A/ps] :-191395.20655 -65775.01883 45623.06314 kin. ener. [Kcal/mol] : 0.58885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.61932 -1.11573 -21.18768 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)=-11818.588 E(kin)=1698.896 temperature=99.729 | | Etotal =-13517.485 grad(E)=1.736 E(BOND)=433.135 E(ANGL)=250.591 | | E(DIHE)=617.738 E(IMPR)=57.473 E(VDW )=752.252 E(ELEC)=-15629.399 | | E(HARM)=0.000 E(CDIH)=0.570 E(NOE )=0.156 | ------------------------------------------------------------------------------- NBONDS: found 554377 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-10628.168 E(kin)=1449.836 temperature=85.108 | | Etotal =-12078.004 grad(E)=13.416 E(BOND)=831.247 E(ANGL)=528.637 | | E(DIHE)=619.129 E(IMPR)=72.951 E(VDW )=775.268 E(ELEC)=-15454.188 | | E(HARM)=548.339 E(CDIH)=0.218 E(NOE )=0.395 | ------------------------------------------------------------------------------- NBONDS: found 554808 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10398.825 E(kin)=1621.464 temperature=95.183 | | Etotal =-12020.290 grad(E)=15.256 E(BOND)=791.117 E(ANGL)=668.454 | | E(DIHE)=617.471 E(IMPR)=93.527 E(VDW )=798.177 E(ELEC)=-15580.939 | | E(HARM)=590.924 E(CDIH)=0.576 E(NOE )=0.403 | ------------------------------------------------------------------------------- NBONDS: found 554800 intra-atom interactions NBONDS: found 554668 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-10563.270 E(kin)=1547.015 temperature=90.813 | | Etotal =-12110.285 grad(E)=15.695 E(BOND)=860.571 E(ANGL)=613.737 | | E(DIHE)=615.745 E(IMPR)=78.228 E(VDW )=844.716 E(ELEC)=-15607.255 | | E(HARM)=483.176 E(CDIH)=0.795 E(NOE )=0.003 | ------------------------------------------------------------------------------- NBONDS: found 554390 intra-atom interactions NBONDS: found 554204 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-10572.309 E(kin)=1816.363 temperature=106.624 | | Etotal =-12388.672 grad(E)=12.638 E(BOND)=686.758 E(ANGL)=507.323 | | E(DIHE)=620.081 E(IMPR)=80.286 E(VDW )=777.415 E(ELEC)=-15554.398 | | E(HARM)=492.887 E(CDIH)=0.604 E(NOE )=0.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.61869 -1.11090 -21.18701 velocity [A/ps] : 0.00316 0.00777 0.00598 ang. mom. [amu A/ps] : -35350.87571-204176.80380 -5710.30572 kin. ener. [Kcal/mol] : 0.07246 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 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 = $kharm) (not name h* ) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.61869 -1.11090 -21.18701 velocity [A/ps] : -0.02812 -0.00248 0.02104 ang. mom. [amu A/ps] :-250716.91620-112888.49771 -43837.09195 kin. ener. [Kcal/mol] : 0.84637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.61869 -1.11090 -21.18701 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)=-9440.474 E(kin)=3441.085 temperature=201.999 | | Etotal =-12881.559 grad(E)=12.384 E(BOND)=686.758 E(ANGL)=507.323 | | E(DIHE)=620.081 E(IMPR)=80.286 E(VDW )=777.415 E(ELEC)=-15554.398 | | E(HARM)=0.000 E(CDIH)=0.604 E(NOE )=0.372 | ------------------------------------------------------------------------------- NBONDS: found 554417 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7578.589 E(kin)=2957.696 temperature=173.623 | | Etotal =-10536.285 grad(E)=21.045 E(BOND)=1273.742 E(ANGL)=897.467 | | E(DIHE)=624.670 E(IMPR)=96.528 E(VDW )=798.031 E(ELEC)=-15310.255 | | E(HARM)=1081.167 E(CDIH)=1.647 E(NOE )=0.719 | ------------------------------------------------------------------------------- NBONDS: found 554577 intra-atom interactions NBONDS: found 554632 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-7123.268 E(kin)=3225.973 temperature=189.371 | | Etotal =-10349.242 grad(E)=22.918 E(BOND)=1279.116 E(ANGL)=1079.898 | | E(DIHE)=625.361 E(IMPR)=110.872 E(VDW )=848.605 E(ELEC)=-15252.419 | | E(HARM)=957.298 E(CDIH)=1.211 E(NOE )=0.816 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart NBONDS: found 554555 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7201.710 E(kin)=3209.140 temperature=188.383 | | Etotal =-10410.850 grad(E)=23.351 E(BOND)=1336.358 E(ANGL)=1014.856 | | E(DIHE)=625.689 E(IMPR)=94.533 E(VDW )=872.075 E(ELEC)=-15258.708 | | E(HARM)=902.768 E(CDIH)=0.981 E(NOE )=0.598 | ------------------------------------------------------------------------------- NBONDS: found 554566 intra-atom interactions NBONDS: found 554577 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7266.210 E(kin)=3721.996 temperature=218.489 | | Etotal =-10988.206 grad(E)=19.343 E(BOND)=966.814 E(ANGL)=857.283 | | E(DIHE)=622.987 E(IMPR)=94.973 E(VDW )=829.102 E(ELEC)=-15209.387 | | E(HARM)=844.991 E(CDIH)=2.335 E(NOE )=2.695 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.61912 -1.10906 -21.19064 velocity [A/ps] : -0.00343 -0.01052 -0.00680 ang. mom. [amu A/ps] : 164930.89667-362445.52960 -73476.46661 kin. ener. [Kcal/mol] : 0.11518 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 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 = $kharm) (not name h* ) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.61912 -1.10906 -21.19064 velocity [A/ps] : 0.02047 -0.00596 -0.00869 ang. mom. [amu A/ps] : 350375.90508-104334.59754-279622.95450 kin. ener. [Kcal/mol] : 0.36186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.61912 -1.10906 -21.19064 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)=-6745.448 E(kin)=5087.749 temperature=298.661 | | Etotal =-11833.197 grad(E)=18.941 E(BOND)=966.814 E(ANGL)=857.283 | | E(DIHE)=622.987 E(IMPR)=94.973 E(VDW )=829.102 E(ELEC)=-15209.387 | | E(HARM)=0.000 E(CDIH)=2.335 E(NOE )=2.695 | ------------------------------------------------------------------------------- NBONDS: found 554351 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4329.387 E(kin)=4535.647 temperature=266.252 | | Etotal =-8865.034 grad(E)=26.652 E(BOND)=1772.430 E(ANGL)=1205.075 | | E(DIHE)=636.460 E(IMPR)=102.733 E(VDW )=830.137 E(ELEC)=-14910.488 | | E(HARM)=1494.831 E(CDIH)=3.186 E(NOE )=0.600 | ------------------------------------------------------------------------------- NBONDS: found 554567 intra-atom interactions NBONDS: found 554696 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3716.479 E(kin)=4944.263 temperature=290.238 | | Etotal =-8660.742 grad(E)=28.067 E(BOND)=1683.354 E(ANGL)=1437.098 | | E(DIHE)=639.278 E(IMPR)=119.364 E(VDW )=797.298 E(ELEC)=-14686.740 | | E(HARM)=1347.697 E(CDIH)=1.235 E(NOE )=0.673 | ------------------------------------------------------------------------------- NBONDS: found 555102 intra-atom interactions NBONDS: found 555023 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3723.889 E(kin)=4862.797 temperature=285.456 | | Etotal =-8586.686 grad(E)=29.154 E(BOND)=1922.850 E(ANGL)=1405.275 | | E(DIHE)=634.084 E(IMPR)=104.848 E(VDW )=900.365 E(ELEC)=-14888.566 | | E(HARM)=1330.340 E(CDIH)=3.223 E(NOE )=0.895 | ------------------------------------------------------------------------------- NBONDS: found 554826 intra-atom interactions NBONDS: found 554748 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3797.684 E(kin)=5580.414 temperature=327.581 | | Etotal =-9378.098 grad(E)=25.294 E(BOND)=1349.478 E(ANGL)=1230.493 | | E(DIHE)=632.900 E(IMPR)=114.729 E(VDW )=887.505 E(ELEC)=-14799.286 | | E(HARM)=1199.900 E(CDIH)=2.032 E(NOE )=4.149 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62023 -1.10968 -21.18903 velocity [A/ps] : -0.01601 -0.02068 0.00268 ang. mom. [amu A/ps] : 296353.30515-324936.71896 41560.39910 kin. ener. [Kcal/mol] : 0.47196 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 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 = $kharm) (not name h* ) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62023 -1.10968 -21.18903 velocity [A/ps] : -0.00910 0.05105 -0.04249 ang. mom. [amu A/ps] :-837686.63920 -89743.47208 316944.36700 kin. ener. [Kcal/mol] : 3.06892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62023 -1.10968 -21.18903 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)=-3762.971 E(kin)=6815.027 temperature=400.056 | | Etotal =-10577.999 grad(E)=24.791 E(BOND)=1349.478 E(ANGL)=1230.493 | | E(DIHE)=632.900 E(IMPR)=114.729 E(VDW )=887.505 E(ELEC)=-14799.286 | | E(HARM)=0.000 E(CDIH)=2.032 E(NOE )=4.149 | ------------------------------------------------------------------------------- NBONDS: found 554767 intra-atom interactions NBONDS: found 555203 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-990.786 E(kin)=6116.684 temperature=359.062 | | Etotal =-7107.470 grad(E)=31.584 E(BOND)=2267.080 E(ANGL)=1680.528 | | E(DIHE)=636.980 E(IMPR)=139.041 E(VDW )=863.841 E(ELEC)=-14610.966 | | E(HARM)=1905.240 E(CDIH)=5.291 E(NOE )=5.496 | ------------------------------------------------------------------------------- %atoms "WAT1-1118-TIP3-H1 " and "WAT1-1183-TIP3-H2 " only 1.48 A apart NBONDS: found 555663 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 555528 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-223.928 E(kin)=6594.973 temperature=387.138 | | Etotal =-6818.902 grad(E)=32.865 E(BOND)=2321.340 E(ANGL)=1747.022 | | E(DIHE)=637.622 E(IMPR)=144.585 E(VDW )=787.015 E(ELEC)=-14181.510 | | E(HARM)=1721.084 E(CDIH)=2.669 E(NOE )=1.270 | ------------------------------------------------------------------------------- NBONDS: found 555428 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart NBONDS: found 555183 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-239.502 E(kin)=6645.633 temperature=390.112 | | Etotal =-6885.136 grad(E)=33.446 E(BOND)=2361.605 E(ANGL)=1726.504 | | E(DIHE)=631.348 E(IMPR)=119.577 E(VDW )=934.731 E(ELEC)=-14399.379 | | E(HARM)=1732.093 E(CDIH)=4.759 E(NOE )=3.628 | ------------------------------------------------------------------------------- NBONDS: found 554887 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.34 A apart NBONDS: found 554728 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 554641 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-344.664 E(kin)=7331.968 temperature=430.401 | | Etotal =-7676.633 grad(E)=30.439 E(BOND)=1799.906 E(ANGL)=1610.743 | | E(DIHE)=652.179 E(IMPR)=127.272 E(VDW )=916.544 E(ELEC)=-14391.881 | | E(HARM)=1602.559 E(CDIH)=2.827 E(NOE )=3.218 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62163 -1.11060 -21.18816 velocity [A/ps] : 0.00070 -0.00105 0.00348 ang. mom. [amu A/ps] : 9668.77492 104739.70159 104274.14898 kin. ener. [Kcal/mol] : 0.00936 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 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 = $kharm) (not name h* ) SELRPN: 2229 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62163 -1.11060 -21.18816 velocity [A/ps] : -0.04904 -0.00825 -0.01919 ang. mom. [amu A/ps] : 300926.49377 401152.41536-108345.64951 kin. ener. [Kcal/mol] : 1.94010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62163 -1.11060 -21.18816 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)=-735.659 E(kin)=8543.533 temperature=501.522 | | Etotal =-9279.192 grad(E)=29.962 E(BOND)=1799.906 E(ANGL)=1610.743 | | E(DIHE)=652.179 E(IMPR)=127.272 E(VDW )=916.544 E(ELEC)=-14391.881 | | E(HARM)=0.000 E(CDIH)=2.827 E(NOE )=3.218 | ------------------------------------------------------------------------------- %atoms "WAT1-30 -TIP3-H2 " and "WAT1-112 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-515 -TIP3-H1 " and "WAT1-517 -TIP3-H1 " only 1.47 A apart NBONDS: found 554547 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 554578 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2339.646 E(kin)=7754.787 temperature=455.222 | | Etotal =-5415.141 grad(E)=35.478 E(BOND)=2737.445 E(ANGL)=1919.468 | | E(DIHE)=643.245 E(IMPR)=148.599 E(VDW )=779.774 E(ELEC)=-13975.774 | | E(HARM)=2323.730 E(CDIH)=5.011 E(NOE )=3.362 | ------------------------------------------------------------------------------- NBONDS: found 554574 intra-atom interactions %atoms "WAT1-634 -TIP3-H1 " and "WAT1-638 -TIP3-OH2 " only 1.47 A apart NBONDS: found 554928 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3277.650 E(kin)=8381.125 temperature=491.989 | | Etotal =-5103.475 grad(E)=37.114 E(BOND)=2710.707 E(ANGL)=2266.960 | | E(DIHE)=641.610 E(IMPR)=163.410 E(VDW )=776.698 E(ELEC)=-13670.596 | | E(HARM)=1992.064 E(CDIH)=8.832 E(NOE )=6.841 | ------------------------------------------------------------------------------- NBONDS: found 555176 intra-atom interactions NBONDS: found 555380 intra-atom interactions %atoms "WAT1-1132-TIP3-H2 " and "WAT1-1142-TIP3-H1 " only 1.48 A apart NBONDS: found 555374 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3349.907 E(kin)=8336.721 temperature=489.382 | | Etotal =-4986.814 grad(E)=38.359 E(BOND)=2947.562 E(ANGL)=2247.741 | | E(DIHE)=637.787 E(IMPR)=165.746 E(VDW )=964.066 E(ELEC)=-14035.525 | | E(HARM)=2074.207 E(CDIH)=3.309 E(NOE )=8.293 | ------------------------------------------------------------------------------- %atoms "WAT1-1132-TIP3-H2 " and "WAT1-1142-TIP3-H1 " only 1.47 A apart NBONDS: found 555253 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-348 -TIP3-H2 " and "WAT1-397 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-861 -TIP3-H1 " and "WAT1-863 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-904 -TIP3-H2 " and "WAT1-905 -TIP3-H1 " only 1.49 A apart NBONDS: found 555334 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart %atoms "WAT1-240 -TIP3-H1 " and "WAT1-259 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-904 -TIP3-H2 " and "WAT1-905 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1186-TIP3-H1 " and "WAT1-1266-TIP3-H2 " only 1.50 A apart NBONDS: found 554880 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3133.300 E(kin)=9035.836 temperature=530.422 | | Etotal =-5902.536 grad(E)=35.672 E(BOND)=2293.065 E(ANGL)=2080.904 | | E(DIHE)=647.101 E(IMPR)=161.986 E(VDW )=932.679 E(ELEC)=-13927.831 | | E(HARM)=1896.839 E(CDIH)=8.077 E(NOE )=4.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.02832 -0.01764 0.00757 ang. mom. [amu A/ps] : 391296.75331 36127.28982-196738.16461 kin. ener. [Kcal/mol] : 0.79954 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refy=y) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (refz=z) (all) SELRPN: 5715 atoms have been selected out of 5715 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.02478 0.00137 0.01081 ang. mom. [amu A/ps] : 17896.25248 1888.34880 164625.13051 kin. ener. [Kcal/mol] : 0.50041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 9537 exclusions and 4748 interactions(1-4) %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart %atoms "WAT1-240 -TIP3-H1 " and "WAT1-259 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-904 -TIP3-H2 " and "WAT1-905 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1186-TIP3-H1 " and "WAT1-1266-TIP3-H2 " only 1.50 A apart NBONDS: found 554880 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1386.331 E(kin)=8538.606 temperature=501.233 | | Etotal =-7152.274 grad(E)=35.157 E(BOND)=2293.065 E(ANGL)=2080.904 | | E(DIHE)=1294.201 E(IMPR)=161.986 E(VDW )=932.679 E(ELEC)=-13927.831 | | E(HARM)=0.000 E(CDIH)=8.077 E(NOE )=4.643 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.41 A apart %atoms "WAT1-240 -TIP3-H1 " and "WAT1-259 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-510 -TIP3-H1 " and "WAT1-514 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-983 -TIP3-H1 " and "WAT1-987 -TIP3-H2 " only 1.45 A apart NBONDS: found 554769 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart %atoms "WAT1-462 -TIP3-H2 " and "WAT1-499 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-510 -TIP3-H1 " and "WAT1-514 -TIP3-H1 " only 1.49 A apart NBONDS: found 554833 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1976.985 E(kin)=8500.602 temperature=499.002 | | Etotal =-6523.617 grad(E)=36.393 E(BOND)=2585.904 E(ANGL)=2238.307 | | E(DIHE)=1222.410 E(IMPR)=166.738 E(VDW )=782.212 E(ELEC)=-13530.306 | | E(HARM)=0.000 E(CDIH)=4.118 E(NOE )=7.000 | ------------------------------------------------------------------------------- NBONDS: found 555095 intra-atom interactions %atoms " -57 -ALA -O " and "WAT1-435 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-1155-TIP3-OH2 " and "WAT1-1191-TIP3-H2 " only 1.46 A apart NBONDS: found 555528 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 555660 intra-atom interactions NBONDS: found 556203 intra-atom interactions ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1867.808 E(kin)=8468.380 temperature=497.111 | | Etotal =-6600.572 grad(E)=35.280 E(BOND)=2638.400 E(ANGL)=2163.400 | | E(DIHE)=1231.673 E(IMPR)=161.624 E(VDW )=498.222 E(ELEC)=-13312.298 | | E(HARM)=0.000 E(CDIH)=4.634 E(NOE )=13.773 | ------------------------------------------------------------------------------- %atoms " -91 -SER -HG " and " -94 -GLU -HG1 " only 1.50 A apart %atoms "WAT1-94 -TIP3-H1 " and "WAT1-96 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-594 -TIP3-H1 " and "WAT1-632 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-723 -TIP3-H2 " and "WAT1-860 -TIP3-H1 " only 1.34 A apart NBONDS: found 556695 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "WAT1-518 -TIP3-H2 " and "WAT1-555 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-594 -TIP3-H1 " and "WAT1-632 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-723 -TIP3-H2 " and "WAT1-860 -TIP3-H1 " only 1.39 A apart NBONDS: found 557238 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-518 -TIP3-H2 " and "WAT1-555 -TIP3-H1 " only 1.46 A apart NBONDS: found 557740 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1881.297 E(kin)=8652.337 temperature=507.909 | | Etotal =-6771.040 grad(E)=36.284 E(BOND)=2380.214 E(ANGL)=2280.998 | | E(DIHE)=1233.737 E(IMPR)=177.211 E(VDW )=462.696 E(ELEC)=-13324.183 | | E(HARM)=0.000 E(CDIH)=2.673 E(NOE )=15.614 | ------------------------------------------------------------------------------- %atoms "WAT1-701 -TIP3-H1 " and "WAT1-704 -TIP3-H2 " only 1.47 A apart NBONDS: found 558505 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart NBONDS: found 559466 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -30 -GLY -O " and "WAT1-1078-TIP3-H2 " only 1.50 A apart %atoms " -56 -GLU -HG2 " and " -66 -ARG -HH11" only 1.49 A apart NBONDS: found 560543 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1675.751 E(kin)=8425.674 temperature=494.604 | | Etotal =-6749.922 grad(E)=35.509 E(BOND)=2605.062 E(ANGL)=2160.085 | | E(DIHE)=1228.178 E(IMPR)=177.751 E(VDW )=649.684 E(ELEC)=-13586.362 | | E(HARM)=0.000 E(CDIH)=4.885 E(NOE )=10.794 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG2 " and " -66 -ARG -HH11" only 1.47 A apart NBONDS: found 561843 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -44 -ARG -HE " and " -44 -ARG -HH21" only 1.49 A apart %atoms " -63 -GLU -HB1 " and "WAT1-680 -TIP3-H2 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart NBONDS: found 563342 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 564335 intra-atom interactions %atoms " -87 -ASN -OD1 " and "WAT1-247 -TIP3-H2 " only 1.45 A apart NBONDS: found 565541 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1463.677 E(kin)=8252.733 temperature=484.452 | | Etotal =-6789.056 grad(E)=36.650 E(BOND)=2687.116 E(ANGL)=2390.582 | | E(DIHE)=1209.641 E(IMPR)=170.363 E(VDW )=602.292 E(ELEC)=-13870.289 | | E(HARM)=0.000 E(CDIH)=5.923 E(NOE )=15.317 | ------------------------------------------------------------------------------- %atoms " -31 -LYS -O " and "WAT1-1104-TIP3-H1 " only 1.48 A apart %atoms " -87 -ASN -OD1 " and "WAT1-247 -TIP3-H2 " only 1.47 A apart NBONDS: found 566453 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -15 -LEU -HG " and " -105 -SER -HG " only 1.49 A apart NBONDS: found 567839 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -82 -ASP -OD2 " and "WAT1-275 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-109 -TIP3-H1 " and "WAT1-171 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-213 -TIP3-H2 " and "WAT1-250 -TIP3-H2 " only 1.48 A apart NBONDS: found 569382 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1265.203 E(kin)=8683.747 temperature=509.753 | | Etotal =-7418.544 grad(E)=34.614 E(BOND)=2417.652 E(ANGL)=2159.532 | | E(DIHE)=1213.123 E(IMPR)=187.323 E(VDW )=503.599 E(ELEC)=-13926.781 | | E(HARM)=0.000 E(CDIH)=5.863 E(NOE )=21.146 | ------------------------------------------------------------------------------- NBONDS: found 571008 intra-atom interactions NBONDS: found 572585 intra-atom interactions %atoms " -82 -ASP -OD1 " and "WAT1-267 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1234-TIP3-H1 " and "WAT1-1236-TIP3-H2 " only 1.49 A apart NBONDS: found 574348 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1192.678 E(kin)=8412.486 temperature=493.830 | | Etotal =-7219.808 grad(E)=35.409 E(BOND)=2577.837 E(ANGL)=2157.132 | | E(DIHE)=1218.911 E(IMPR)=200.150 E(VDW )=627.817 E(ELEC)=-14022.991 | | E(HARM)=0.000 E(CDIH)=4.627 E(NOE )=16.709 | ------------------------------------------------------------------------------- %atoms " -110 -GLU -OE2 " and "WAT1-556 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-646 -TIP3-H2 " and "WAT1-651 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-971 -TIP3-OH2 " and "WAT1-1010-TIP3-H2 " only 1.48 A apart %atoms "WAT1-1234-TIP3-H1 " and "WAT1-1236-TIP3-H2 " only 1.50 A apart NBONDS: found 576067 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.47 A apart %atoms " -71 -ASN -OD1 " and "WAT1-719 -TIP3-H1 " only 1.48 A apart NBONDS: found 577589 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-347 -TIP3-H2 " and "WAT1-575 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-995 -TIP3-H2 " and "WAT1-1007-TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1101-TIP3-H1 " and "WAT1-1113-TIP3-H2 " only 1.44 A apart NBONDS: found 579222 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1213.836 E(kin)=8439.715 temperature=495.428 | | Etotal =-7225.879 grad(E)=35.715 E(BOND)=2569.044 E(ANGL)=2226.060 | | E(DIHE)=1207.305 E(IMPR)=197.508 E(VDW )=635.131 E(ELEC)=-14098.454 | | E(HARM)=0.000 E(CDIH)=9.634 E(NOE )=27.892 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.30 A apart %atoms " -87 -ASN -OD1 " and "WAT1-248 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-267 -TIP3-H2 " and "WAT1-310 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-746 -TIP3-H1 " and "WAT1-747 -TIP3-OH2 " only 1.45 A apart NBONDS: found 580911 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.25 A apart NBONDS: found 582809 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.22 A apart %atoms " -44 -ARG -HB1 " and "WAT1-110 -TIP3-H2 " only 1.30 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart %atoms "WAT1-86 -TIP3-H2 " and "WAT1-102 -TIP3-H1 " only 1.32 A apart NBONDS: found 584701 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -6 -VAL -HB " and "WAT1-937 -TIP3-H1 " only 1.42 A apart %atoms " -44 -ARG -HB1 " and "WAT1-110 -TIP3-H2 " only 1.42 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.40 A apart %atoms "WAT1-86 -TIP3-H2 " and "WAT1-102 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-367 -TIP3-H1 " and "WAT1-373 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-997 -TIP3-H1 " and "WAT1-1008-TIP3-H2 " only 1.47 A apart NBONDS: found 586150 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1017.512 E(kin)=8619.832 temperature=506.001 | | Etotal =-7602.320 grad(E)=34.569 E(BOND)=2360.253 E(ANGL)=2156.958 | | E(DIHE)=1207.556 E(IMPR)=192.251 E(VDW )=566.272 E(ELEC)=-14110.930 | | E(HARM)=0.000 E(CDIH)=9.466 E(NOE )=15.854 | ------------------------------------------------------------------------------- %atoms "WAT1-13 -TIP3-H1 " and "WAT1-17 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-719 -TIP3-H2 " and "WAT1-724 -TIP3-H1 " only 1.49 A apart NBONDS: found 588050 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-856 -TIP3-H2 " and "WAT1-857 -TIP3-OH2 " only 1.49 A apart NBONDS: found 589696 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -4 -SER -OG " and "WAT1-973 -TIP3-H1 " only 1.48 A apart %atoms " -91 -SER -HG " and " -94 -GLU -HG1 " only 1.49 A apart %atoms "WAT1-906 -TIP3-H2 " and "WAT1-1068-TIP3-H1 " only 1.50 A apart NBONDS: found 591355 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1130.301 E(kin)=8488.855 temperature=498.313 | | Etotal =-7358.554 grad(E)=34.753 E(BOND)=2427.565 E(ANGL)=2224.004 | | E(DIHE)=1200.467 E(IMPR)=200.689 E(VDW )=545.545 E(ELEC)=-13991.049 | | E(HARM)=0.000 E(CDIH)=7.446 E(NOE )=26.778 | ------------------------------------------------------------------------------- %atoms " -33 -THR -OG1 " and "WAT1-1059-TIP3-H2 " only 1.39 A apart %atoms " -91 -SER -HG " and " -94 -GLU -HG1 " only 1.34 A apart %atoms "WAT1-1096-TIP3-H1 " and "WAT1-1113-TIP3-H1 " only 1.47 A apart NBONDS: found 592889 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -20 -ASN -HD22" and " -44 -ARG -HG1 " only 1.46 A apart %atoms " -91 -SER -HG " and " -94 -GLU -HG1 " only 1.42 A apart %atoms " -109 -LEU -HD11" and "WAT1-601 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-1077-TIP3-H1 " and "WAT1-1112-TIP3-H2 " only 1.49 A apart %atoms "WAT1-1224-TIP3-H2 " and "WAT1-1228-TIP3-OH2 " only 1.49 A apart NBONDS: found 594548 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -20 -ASN -HD22" and " -44 -ARG -HG1 " only 1.32 A apart %atoms " -75 -GLU -OE1 " and "WAT1-852 -TIP3-H1 " only 1.43 A apart %atoms " -109 -LEU -HD11" and "WAT1-601 -TIP3-H1 " only 1.35 A apart NBONDS: found 596231 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=1091.176 E(kin)=8497.939 temperature=498.846 | | Etotal =-7406.763 grad(E)=35.103 E(BOND)=2487.815 E(ANGL)=2190.325 | | E(DIHE)=1185.472 E(IMPR)=184.876 E(VDW )=533.164 E(ELEC)=-14028.301 | | E(HARM)=0.000 E(CDIH)=8.472 E(NOE )=31.414 | ------------------------------------------------------------------------------- %atoms " -20 -ASN -HD22" and " -44 -ARG -HG1 " only 1.41 A apart %atoms " -109 -LEU -HD11" and "WAT1-601 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-121 -TIP3-H2 " and "WAT1-465 -TIP3-OH2 " only 1.45 A apart %atoms "WAT1-275 -TIP3-H1 " and "WAT1-869 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-976 -TIP3-H2 " and "WAT1-1083-TIP3-H2 " only 1.48 A apart NBONDS: found 598269 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -15 -LEU -HD13" and "WAT1-578 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-275 -TIP3-H1 " and "WAT1-869 -TIP3-H1 " only 1.29 A apart %atoms "WAT1-294 -TIP3-H1 " and "WAT1-308 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1207-TIP3-H1 " and "WAT1-1211-TIP3-OH2 " only 1.49 A apart NBONDS: found 600096 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -5 -THR -O " and "WAT1-1124-TIP3-H1 " only 1.44 A apart %atoms " -15 -LEU -HD13" and "WAT1-578 -TIP3-H2 " only 1.34 A apart %atoms " -31 -LYS -O " and "WAT1-1104-TIP3-H1 " only 1.49 A apart %atoms " -44 -ARG -O " and "WAT1-38 -TIP3-H1 " only 1.48 A apart NBONDS: found 601853 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=1017.440 E(kin)=8579.797 temperature=503.651 | | Etotal =-7562.357 grad(E)=34.929 E(BOND)=2355.421 E(ANGL)=2176.621 | | E(DIHE)=1211.369 E(IMPR)=193.752 E(VDW )=559.265 E(ELEC)=-14095.560 | | E(HARM)=0.000 E(CDIH)=7.899 E(NOE )=28.877 | ------------------------------------------------------------------------------- %atoms " -15 -LEU -HD13" and "WAT1-578 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-988 -TIP3-H1 " and "WAT1-1002-TIP3-OH2 " only 1.48 A apart NBONDS: found 603103 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-556 -TIP3-H2 " and "WAT1-559 -TIP3-H1 " only 1.46 A apart NBONDS: found 604867 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -56 -GLU -OE2 " and "WAT1-730 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-172 -TIP3-H1 " and "WAT1-176 -TIP3-OH2 " only 1.47 A apart NBONDS: found 606372 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=978.184 E(kin)=8532.467 temperature=500.873 | | Etotal =-7554.283 grad(E)=34.914 E(BOND)=2411.906 E(ANGL)=2211.130 | | E(DIHE)=1210.285 E(IMPR)=191.067 E(VDW )=524.381 E(ELEC)=-14128.174 | | E(HARM)=0.000 E(CDIH)=7.189 E(NOE )=17.934 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.39 A apart %atoms " -85 -ASN -HA " and "WAT1-285 -TIP3-H2 " only 1.33 A apart %atoms " -97 -GLY -O " and "WAT1-836 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-502 -TIP3-OH2 " and "WAT1-730 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-981 -TIP3-H1 " and "WAT1-984 -TIP3-H1 " only 1.39 A apart NBONDS: found 607793 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.38 A apart %atoms " -85 -ASN -HA " and "WAT1-285 -TIP3-H2 " only 1.45 A apart %atoms " -98 -LYS -HZ1 " and "WAT1-842 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1248-TIP3-H1 " and "WAT1-1274-TIP3-H1 " only 1.49 A apart NBONDS: found 609134 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -85 -ASN -HA " and "WAT1-285 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-687 -TIP3-H2 " and "WAT1-733 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-1248-TIP3-H1 " and "WAT1-1274-TIP3-H1 " only 1.41 A apart NBONDS: found 610433 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -85 -ASN -HA " and "WAT1-285 -TIP3-H2 " only 1.39 A apart %atoms " -90 -ILE -HG22" and "WAT1-745 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-327 -TIP3-H1 " and "WAT1-341 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-547 -TIP3-H2 " and "WAT1-554 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-830 -TIP3-H1 " and "WAT1-849 -TIP3-H2 " only 1.50 A apart NBONDS: found 611817 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=976.770 E(kin)=8459.391 temperature=496.583 | | Etotal =-7482.621 grad(E)=35.217 E(BOND)=2452.417 E(ANGL)=2160.197 | | E(DIHE)=1216.542 E(IMPR)=191.586 E(VDW )=379.910 E(ELEC)=-13934.962 | | E(HARM)=0.000 E(CDIH)=16.716 E(NOE )=34.972 | ------------------------------------------------------------------------------- %atoms " -49 -GLN -OE1 " and "WAT1-203 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-311 -TIP3-H2 " and "WAT1-828 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-996 -TIP3-H2 " and "WAT1-1015-TIP3-H2 " only 1.49 A apart NBONDS: found 613406 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -94 -GLU -OE1 " and "WAT1-764 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-142 -TIP3-H1 " and "WAT1-181 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-311 -TIP3-H2 " and "WAT1-828 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-511 -TIP3-H1 " and "WAT1-1033-TIP3-H2 " only 1.33 A apart NBONDS: found 614877 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "WAT1-33 -TIP3-H1 " and "WAT1-464 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-141 -TIP3-OH2 " and "WAT1-163 -TIP3-H2 " only 1.45 A apart NBONDS: found 616101 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=984.852 E(kin)=8578.234 temperature=503.559 | | Etotal =-7593.382 grad(E)=34.939 E(BOND)=2372.043 E(ANGL)=2168.008 | | E(DIHE)=1203.664 E(IMPR)=188.001 E(VDW )=543.195 E(ELEC)=-14095.261 | | E(HARM)=0.000 E(CDIH)=5.815 E(NOE )=21.154 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.41 A apart %atoms " -56 -GLU -OE2 " and "WAT1-730 -TIP3-H2 " only 1.46 A apart NBONDS: found 617569 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -38 -SER -O " and "WAT1-663 -TIP3-H2 " only 1.48 A apart %atoms " -53 -ASP -HB2 " and "WAT1-203 -TIP3-H1 " only 1.34 A apart %atoms "WAT1-222 -TIP3-H2 " and "WAT1-307 -TIP3-OH2 " only 1.48 A apart NBONDS: found 618927 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -53 -ASP -HB2 " and "WAT1-203 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-267 -TIP3-H1 " and "WAT1-813 -TIP3-H1 " only 1.50 A apart NBONDS: found 620489 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=844.979 E(kin)=8547.470 temperature=501.754 | | Etotal =-7702.491 grad(E)=34.961 E(BOND)=2422.149 E(ANGL)=2175.236 | | E(DIHE)=1185.588 E(IMPR)=174.117 E(VDW )=526.789 E(ELEC)=-14214.803 | | E(HARM)=0.000 E(CDIH)=4.321 E(NOE )=24.113 | ------------------------------------------------------------------------------- %atoms " -1 -MET -HE1 " and "WAT1-1245-TIP3-H2 " only 1.47 A apart %atoms " -44 -ARG -O " and "WAT1-38 -TIP3-H1 " only 1.47 A apart %atoms " -57 -ALA -O " and "WAT1-419 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-267 -TIP3-H1 " and "WAT1-813 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-707 -TIP3-H2 " and "WAT1-718 -TIP3-H1 " only 1.44 A apart NBONDS: found 621471 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -113 -HIS -O " and "WAT1-538 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-267 -TIP3-H1 " and "WAT1-813 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-675 -TIP3-H1 " and "WAT1-691 -TIP3-OH2 " only 1.47 A apart NBONDS: found 622808 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-445 -TIP3-H1 " only 1.45 A apart %atoms " -108 -ASN -O " and "WAT1-633 -TIP3-H1 " only 1.49 A apart NBONDS: found 624097 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=809.156 E(kin)=8458.042 temperature=496.504 | | Etotal =-7648.886 grad(E)=34.758 E(BOND)=2415.994 E(ANGL)=2204.215 | | E(DIHE)=1184.792 E(IMPR)=180.007 E(VDW )=457.685 E(ELEC)=-14123.820 | | E(HARM)=0.000 E(CDIH)=4.668 E(NOE )=27.574 | ------------------------------------------------------------------------------- %atoms " -40 -PHE -HE1 " and "WAT1-445 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-401 -TIP3-H1 " and "WAT1-902 -TIP3-H2 " only 1.49 A apart NBONDS: found 625341 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-445 -TIP3-H1 " only 1.41 A apart %atoms " -71 -ASN -OD1 " and "WAT1-719 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-11 -TIP3-OH2 " and "WAT1-645 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-288 -TIP3-H1 " and "WAT1-301 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-745 -TIP3-H2 " and "WAT1-757 -TIP3-H1 " only 1.43 A apart NBONDS: found 626607 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-445 -TIP3-H1 " only 1.46 A apart %atoms " -89 -GLN -O " and "WAT1-746 -TIP3-H2 " only 1.48 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.45 A apart %atoms " -109 -LEU -HD13" and "WAT1-626 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-491 -TIP3-OH2 " and "WAT1-733 -TIP3-H1 " only 1.45 A apart NBONDS: found 627624 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-667 -TIP3-H1 " only 1.39 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.41 A apart %atoms " -110 -GLU -O " and "WAT1-546 -TIP3-H1 " only 1.47 A apart %atoms " -115 -HIS -O " and "WAT1-330 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-71 -TIP3-H2 " and "WAT1-160 -TIP3-H1 " only 1.42 A apart NBONDS: found 628957 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=736.001 E(kin)=8599.062 temperature=504.782 | | Etotal =-7863.061 grad(E)=34.509 E(BOND)=2331.852 E(ANGL)=2237.535 | | E(DIHE)=1202.623 E(IMPR)=198.749 E(VDW )=520.662 E(ELEC)=-14377.438 | | E(HARM)=0.000 E(CDIH)=8.180 E(NOE )=14.775 | ------------------------------------------------------------------------------- %atoms " -4 -SER -OG " and "WAT1-973 -TIP3-H1 " only 1.40 A apart %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.41 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-71 -TIP3-H2 " and "WAT1-160 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-204 -TIP3-H2 " and "WAT1-702 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-684 -TIP3-H2 " and "WAT1-703 -TIP3-OH2 " only 1.48 A apart NBONDS: found 629869 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-667 -TIP3-H1 " only 1.44 A apart %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.39 A apart %atoms " -35 -PRO -HB2 " and "WAT1-453 -TIP3-H2 " only 1.46 A apart NBONDS: found 630801 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -10 -PHE -HD2 " and "WAT1-667 -TIP3-H1 " only 1.50 A apart %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.34 A apart %atoms "WAT1-2 -TIP3-H2 " and "WAT1-362 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-674 -TIP3-H2 " and "WAT1-690 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-823 -TIP3-OH2 " and "WAT1-868 -TIP3-H1 " only 1.46 A apart NBONDS: found 632057 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=680.007 E(kin)=8506.738 temperature=499.363 | | Etotal =-7826.731 grad(E)=34.541 E(BOND)=2386.827 E(ANGL)=2208.741 | | E(DIHE)=1189.081 E(IMPR)=212.020 E(VDW )=441.115 E(ELEC)=-14297.471 | | E(HARM)=0.000 E(CDIH)=9.439 E(NOE )=23.518 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.37 A apart %atoms " -26 -ASP -OD1 " and "WAT1-1064-TIP3-H2 " only 1.49 A apart %atoms " -49 -GLN -OE1 " and "WAT1-203 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-204 -TIP3-H2 " and "WAT1-205 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-468 -TIP3-OH2 " and "WAT1-470 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-511 -TIP3-H2 " and "WAT1-538 -TIP3-H2 " only 1.40 A apart NBONDS: found 633581 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.42 A apart %atoms "WAT1-204 -TIP3-H2 " and "WAT1-205 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-511 -TIP3-H2 " and "WAT1-538 -TIP3-H2 " only 1.35 A apart %atoms "WAT1-595 -TIP3-H2 " and "WAT1-661 -TIP3-H2 " only 1.40 A apart NBONDS: found 634635 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -1 -MET -HT1 " and "WAT1-1236-TIP3-H2 " only 1.43 A apart %atoms " -10 -PHE -HE2 " and "WAT1-726 -TIP3-H2 " only 1.48 A apart %atoms " -96 -GLN -HB1 " and "WAT1-1217-TIP3-H2 " only 1.44 A apart %atoms "WAT1-153 -TIP3-H1 " and "WAT1-174 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-934 -TIP3-H2 " and "WAT1-954 -TIP3-H2 " only 1.44 A apart NBONDS: found 636018 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=663.725 E(kin)=8563.507 temperature=502.695 | | Etotal =-7899.782 grad(E)=34.859 E(BOND)=2389.471 E(ANGL)=2154.020 | | E(DIHE)=1195.703 E(IMPR)=202.650 E(VDW )=426.571 E(ELEC)=-14289.127 | | E(HARM)=0.000 E(CDIH)=4.596 E(NOE )=16.333 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.02947 -0.00783 -0.01051 ang. mom. [amu A/ps] : 6517.67092 -35798.63841 553507.32336 kin. ener. [Kcal/mol] : 0.71050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 9537 exclusions and 4748 interactions(1-4) %atoms " -10 -PHE -HE2 " and "WAT1-726 -TIP3-H2 " only 1.47 A apart %atoms " -46 -ASP -OD2 " and "WAT1-29 -TIP3-H2 " only 1.48 A apart %atoms " -96 -GLN -HB1 " and "WAT1-1217-TIP3-H2 " only 1.43 A apart NBONDS: found 636332 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1612.663 E(kin)=8525.625 temperature=500.471 | | Etotal =-6912.963 grad(E)=35.308 E(BOND)=2389.471 E(ANGL)=2441.662 | | E(DIHE)=1793.555 E(IMPR)=303.975 E(VDW )=426.571 E(ELEC)=-14289.127 | | E(HARM)=0.000 E(CDIH)=4.596 E(NOE )=16.333 | ------------------------------------------------------------------------------- %atoms " -10 -PHE -HE2 " and "WAT1-726 -TIP3-H2 " only 1.42 A apart NBONDS: found 636142 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-260 -TIP3-OH2 " and "WAT1-797 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1163-TIP3-H2 " and "WAT1-1188-TIP3-H1 " only 1.47 A apart NBONDS: found 635729 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -28 -ILE -HG23" and "WAT1-1099-TIP3-H2 " only 1.38 A apart %atoms "WAT1-995 -TIP3-H2 " and "WAT1-1007-TIP3-H2 " only 1.48 A apart %atoms "WAT1-1163-TIP3-H2 " and "WAT1-1188-TIP3-H1 " only 1.39 A apart NBONDS: found 635383 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1554.756 E(kin)=8571.056 temperature=503.138 | | Etotal =-7016.300 grad(E)=36.220 E(BOND)=2512.494 E(ANGL)=2337.060 | | E(DIHE)=1733.436 E(IMPR)=253.945 E(VDW )=365.207 E(ELEC)=-14247.586 | | E(HARM)=0.000 E(CDIH)=8.771 E(NOE )=20.371 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.48 A apart %atoms "WAT1-999 -TIP3-OH2 " and "WAT1-1005-TIP3-H1 " only 1.48 A apart NBONDS: found 634947 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -35 -PRO -HB1 " and "WAT1-1064-TIP3-H1 " only 1.47 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.47 A apart %atoms "WAT1-467 -TIP3-H2 " and "WAT1-1012-TIP3-H1 " only 1.45 A apart NBONDS: found 634422 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -104 -PHE -O " and "WAT1-632 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-828 -TIP3-H2 " and "WAT1-867 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-984 -TIP3-H2 " and "WAT1-988 -TIP3-H1 " only 1.45 A apart NBONDS: found 634225 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1346.977 E(kin)=8581.463 temperature=503.749 | | Etotal =-7234.487 grad(E)=34.269 E(BOND)=2595.459 E(ANGL)=2089.571 | | E(DIHE)=1719.279 E(IMPR)=245.659 E(VDW )=364.239 E(ELEC)=-14277.410 | | E(HARM)=0.000 E(CDIH)=9.750 E(NOE )=18.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.03840 0.00665 0.02046 ang. mom. [amu A/ps] :-476716.75534-532002.65935-270722.21025 kin. ener. [Kcal/mol] : 1.32330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=1364.885 E(kin)=8186.940 temperature=480.590 | | Etotal =-6822.055 grad(E)=34.790 E(BOND)=2595.459 E(ANGL)=2379.173 | | E(DIHE)=1719.279 E(IMPR)=368.488 E(VDW )=364.239 E(ELEC)=-14277.410 | | E(HARM)=0.000 E(CDIH)=9.750 E(NOE )=18.964 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.45 A apart %atoms "WAT1-749 -TIP3-H2 " and "WAT1-795 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-984 -TIP3-H2 " and "WAT1-988 -TIP3-H1 " only 1.49 A apart NBONDS: found 634105 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.45 A apart NBONDS: found 634061 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.43 A apart %atoms " -27 -GLN -OE1 " and "WAT1-460 -TIP3-H2 " only 1.47 A apart %atoms " -56 -GLU -OE1 " and "WAT1-206 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-213 -TIP3-H1 " and "WAT1-231 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-812 -TIP3-H1 " and "WAT1-865 -TIP3-H1 " only 1.49 A apart NBONDS: found 634202 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=887.812 E(kin)=8125.041 temperature=476.956 | | Etotal =-7237.228 grad(E)=35.725 E(BOND)=2524.120 E(ANGL)=2184.813 | | E(DIHE)=1731.865 E(IMPR)=290.344 E(VDW )=439.367 E(ELEC)=-14422.653 | | E(HARM)=0.000 E(CDIH)=5.498 E(NOE )=9.418 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.44 A apart NBONDS: found 634461 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -17 -LEU -HB2 " and " -20 -ASN -HB2 " only 1.46 A apart %atoms " -63 -GLU -OE1 " and "WAT1-690 -TIP3-H2 " only 1.48 A apart %atoms " -64 -ALA -O " and "WAT1-696 -TIP3-H2 " only 1.43 A apart %atoms " -100 -PRO -HG1 " and "WAT1-844 -TIP3-H1 " only 1.43 A apart NBONDS: found 634546 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -25 -VAL -HG21" and " -51 -LEU -HD11" only 1.47 A apart %atoms "WAT1-228 -TIP3-H1 " and "WAT1-764 -TIP3-H2 " only 1.48 A apart NBONDS: found 634550 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=705.122 E(kin)=8077.043 temperature=474.139 | | Etotal =-7371.921 grad(E)=33.910 E(BOND)=2599.049 E(ANGL)=1969.638 | | E(DIHE)=1723.339 E(IMPR)=300.033 E(VDW )=363.945 E(ELEC)=-14356.906 | | E(HARM)=0.000 E(CDIH)=7.563 E(NOE )=21.419 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.08448 -0.01613 0.00020 ang. mom. [amu A/ps] : -62857.72137-167491.11628 -25634.35441 kin. ener. [Kcal/mol] : 5.05213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=646.195 E(kin)=7584.705 temperature=445.237 | | Etotal =-6938.509 grad(E)=34.630 E(BOND)=2599.049 E(ANGL)=2253.033 | | E(DIHE)=1723.339 E(IMPR)=450.049 E(VDW )=363.945 E(ELEC)=-14356.906 | | E(HARM)=0.000 E(CDIH)=7.563 E(NOE )=21.419 | ------------------------------------------------------------------------------- %atoms " -87 -ASN -OD1 " and "WAT1-289 -TIP3-H2 " only 1.44 A apart %atoms " -100 -PRO -HG1 " and "WAT1-844 -TIP3-H1 " only 1.43 A apart NBONDS: found 634867 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -100 -PRO -HG1 " and "WAT1-844 -TIP3-H1 " only 1.35 A apart %atoms "WAT1-619 -TIP3-H1 " and "WAT1-1064-TIP3-OH2 " only 1.49 A apart NBONDS: found 634970 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -34 -SER -OG " and "WAT1-421 -TIP3-H2 " only 1.50 A apart %atoms " -97 -GLY -O " and "WAT1-836 -TIP3-H1 " only 1.46 A apart %atoms " -100 -PRO -HG1 " and "WAT1-844 -TIP3-H1 " only 1.30 A apart NBONDS: found 635242 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=52.571 E(kin)=7692.684 temperature=451.576 | | Etotal =-7640.113 grad(E)=34.713 E(BOND)=2405.068 E(ANGL)=2086.284 | | E(DIHE)=1716.526 E(IMPR)=319.614 E(VDW )=430.683 E(ELEC)=-14617.832 | | E(HARM)=0.000 E(CDIH)=4.923 E(NOE )=14.620 | ------------------------------------------------------------------------------- %atoms " -100 -PRO -HG1 " and "WAT1-844 -TIP3-H1 " only 1.37 A apart NBONDS: found 635373 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-1147-TIP3-H2 " and "WAT1-1166-TIP3-OH2 " only 1.49 A apart NBONDS: found 635379 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.48 A apart %atoms "WAT1-26 -TIP3-H1 " and "WAT1-32 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-140 -TIP3-H2 " and "WAT1-142 -TIP3-H1 " only 1.43 A apart NBONDS: found 635813 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-85.655 E(kin)=7712.911 temperature=452.763 | | Etotal =-7798.566 grad(E)=33.514 E(BOND)=2554.872 E(ANGL)=1825.347 | | E(DIHE)=1686.811 E(IMPR)=312.009 E(VDW )=463.173 E(ELEC)=-14664.571 | | E(HARM)=0.000 E(CDIH)=9.003 E(NOE )=14.790 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.03435 0.04347 -0.02215 ang. mom. [amu A/ps] : 21328.32841 374047.64075 57903.13272 kin. ener. [Kcal/mol] : 2.43098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-149.832 E(kin)=7230.516 temperature=424.446 | | Etotal =-7380.348 grad(E)=34.361 E(BOND)=2554.872 E(ANGL)=2087.560 | | E(DIHE)=1686.811 E(IMPR)=468.014 E(VDW )=463.173 E(ELEC)=-14664.571 | | E(HARM)=0.000 E(CDIH)=9.003 E(NOE )=14.790 | ------------------------------------------------------------------------------- %atoms "WAT1-140 -TIP3-H2 " and "WAT1-142 -TIP3-H1 " only 1.46 A apart NBONDS: found 635387 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -49 -GLN -OE1 " and "WAT1-203 -TIP3-H2 " only 1.45 A apart NBONDS: found 635325 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-641.465 E(kin)=7223.433 temperature=424.030 | | Etotal =-7864.898 grad(E)=34.980 E(BOND)=2355.674 E(ANGL)=1926.976 | | E(DIHE)=1699.024 E(IMPR)=324.949 E(VDW )=421.055 E(ELEC)=-14613.834 | | E(HARM)=0.000 E(CDIH)=5.319 E(NOE )=15.939 | ------------------------------------------------------------------------------- NBONDS: found 635453 intra-atom interactions %atoms "WAT1-1228-TIP3-H1 " and "WAT1-1242-TIP3-H2 " only 1.50 A apart NBONDS: found 635625 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 635663 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-940.591 E(kin)=7335.885 temperature=430.631 | | Etotal =-8276.475 grad(E)=32.315 E(BOND)=2458.871 E(ANGL)=1634.149 | | E(DIHE)=1695.737 E(IMPR)=302.939 E(VDW )=403.435 E(ELEC)=-14784.596 | | E(HARM)=0.000 E(CDIH)=3.245 E(NOE )=9.746 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.01017 -0.04064 0.05854 ang. mom. [amu A/ps] :-181342.50096-267604.35135-201090.82432 kin. ener. [Kcal/mol] : 3.53885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-1202.151 E(kin)=6683.500 temperature=392.335 | | Etotal =-7885.651 grad(E)=33.238 E(BOND)=2458.871 E(ANGL)=1873.503 | | E(DIHE)=1695.737 E(IMPR)=454.409 E(VDW )=403.435 E(ELEC)=-14784.596 | | E(HARM)=0.000 E(CDIH)=3.245 E(NOE )=9.746 | ------------------------------------------------------------------------------- %atoms " -8 -THR -OG1 " and "WAT1-958 -TIP3-H2 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.34 A apart NBONDS: found 635237 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -79 -PHE -HB2 " and "WAT1-817 -TIP3-H1 " only 1.46 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.36 A apart NBONDS: found 634808 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1580.694 E(kin)=6871.526 temperature=403.372 | | Etotal =-8452.219 grad(E)=33.246 E(BOND)=2243.884 E(ANGL)=1731.463 | | E(DIHE)=1696.593 E(IMPR)=313.380 E(VDW )=371.410 E(ELEC)=-14838.216 | | E(HARM)=0.000 E(CDIH)=7.345 E(NOE )=21.922 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -OD2 " and "WAT1-64 -TIP3-H1 " only 1.49 A apart NBONDS: found 634414 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 634500 intra-atom interactions %atoms " -44 -ARG -O " and "WAT1-38 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1213-TIP3-H1 " and "WAT1-1219-TIP3-H2 " only 1.47 A apart NBONDS: found 634388 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1715.956 E(kin)=6808.866 temperature=399.694 | | Etotal =-8524.821 grad(E)=32.120 E(BOND)=2443.075 E(ANGL)=1631.250 | | E(DIHE)=1686.110 E(IMPR)=306.106 E(VDW )=415.067 E(ELEC)=-15022.387 | | E(HARM)=0.000 E(CDIH)=5.600 E(NOE )=10.357 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00298 0.01077 0.01712 ang. mom. [amu A/ps] :-156904.44178-116991.17527-282648.88943 kin. ener. [Kcal/mol] : 0.28545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-1878.311 E(kin)=6251.002 temperature=366.946 | | Etotal =-8129.313 grad(E)=33.245 E(BOND)=2443.075 E(ANGL)=1873.705 | | E(DIHE)=1686.110 E(IMPR)=459.159 E(VDW )=415.067 E(ELEC)=-15022.387 | | E(HARM)=0.000 E(CDIH)=5.600 E(NOE )=10.357 | ------------------------------------------------------------------------------- %atoms " -34 -SER -OG " and "WAT1-421 -TIP3-H2 " only 1.49 A apart NBONDS: found 634395 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-794 -TIP3-H1 " and "WAT1-863 -TIP3-H2 " only 1.44 A apart NBONDS: found 634833 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2394.405 E(kin)=6435.369 temperature=377.769 | | Etotal =-8829.775 grad(E)=33.502 E(BOND)=2253.317 E(ANGL)=1640.546 | | E(DIHE)=1686.326 E(IMPR)=320.298 E(VDW )=471.588 E(ELEC)=-15228.750 | | E(HARM)=0.000 E(CDIH)=5.432 E(NOE )=21.468 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.46 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.39 A apart NBONDS: found 635519 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -78 -ASN -OD1 " and "WAT1-140 -TIP3-H1 " only 1.45 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.50 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-1207-TIP3-H2 " and "WAT1-1218-TIP3-H2 " only 1.50 A apart NBONDS: found 635954 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-444 -TIP3-H1 " and "WAT1-450 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1155-TIP3-H2 " and "WAT1-1254-TIP3-H2 " only 1.50 A apart %atoms "WAT1-1249-TIP3-OH2 " and "WAT1-1283-TIP3-H2 " only 1.48 A apart NBONDS: found 636475 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2673.216 E(kin)=6512.823 temperature=382.316 | | Etotal =-9186.039 grad(E)=31.239 E(BOND)=2295.880 E(ANGL)=1432.936 | | E(DIHE)=1694.057 E(IMPR)=289.363 E(VDW )=513.420 E(ELEC)=-15420.374 | | E(HARM)=0.000 E(CDIH)=2.333 E(NOE )=6.347 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.02299 0.00401 -0.01653 ang. mom. [amu A/ps] : 430546.24746 60349.33194 181908.56391 kin. ener. [Kcal/mol] : 0.55869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-2799.113 E(kin)=6030.327 temperature=353.992 | | Etotal =-8829.440 grad(E)=32.537 E(BOND)=2295.880 E(ANGL)=1644.853 | | E(DIHE)=1694.057 E(IMPR)=434.044 E(VDW )=513.420 E(ELEC)=-15420.374 | | E(HARM)=0.000 E(CDIH)=2.333 E(NOE )=6.347 | ------------------------------------------------------------------------------- %atoms " -101 -GLU -HG2 " and "WAT1-843 -TIP3-H1 " only 1.42 A apart NBONDS: found 636845 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.43 A apart NBONDS: found 637258 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3367.522 E(kin)=5906.255 temperature=346.709 | | Etotal =-9273.777 grad(E)=33.046 E(BOND)=2151.135 E(ANGL)=1602.662 | | E(DIHE)=1695.504 E(IMPR)=334.077 E(VDW )=484.775 E(ELEC)=-15563.806 | | E(HARM)=0.000 E(CDIH)=6.671 E(NOE )=15.206 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.48 A apart NBONDS: found 637738 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart %atoms "WAT1-1157-TIP3-H2 " and "WAT1-1160-TIP3-H2 " only 1.49 A apart NBONDS: found 638517 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -78 -ASN -OD1 " and "WAT1-140 -TIP3-H1 " only 1.50 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.45 A apart %atoms " -86 -GLN -O " and "WAT1-237 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1160-TIP3-H1 " and "WAT1-1240-TIP3-OH2 " only 1.46 A apart NBONDS: found 639545 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3604.651 E(kin)=6055.573 temperature=355.474 | | Etotal =-9660.224 grad(E)=30.532 E(BOND)=2202.681 E(ANGL)=1383.290 | | E(DIHE)=1690.251 E(IMPR)=324.013 E(VDW )=608.724 E(ELEC)=-15881.532 | | E(HARM)=0.000 E(CDIH)=3.310 E(NOE )=9.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00306 0.01554 -0.01221 ang. mom. [amu A/ps] :-393084.91596 113823.34080 19119.59715 kin. ener. [Kcal/mol] : 0.27311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-3713.409 E(kin)=5609.559 temperature=329.292 | | Etotal =-9322.968 grad(E)=32.080 E(BOND)=2202.681 E(ANGL)=1586.507 | | E(DIHE)=1690.251 E(IMPR)=458.051 E(VDW )=608.724 E(ELEC)=-15881.532 | | E(HARM)=0.000 E(CDIH)=3.310 E(NOE )=9.040 | ------------------------------------------------------------------------------- %atoms "WAT1-981 -TIP3-H2 " and "WAT1-1000-TIP3-OH2 " only 1.46 A apart NBONDS: found 639960 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.40 A apart NBONDS: found 640613 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4304.342 E(kin)=5509.473 temperature=323.417 | | Etotal =-9813.816 grad(E)=32.465 E(BOND)=2061.324 E(ANGL)=1499.212 | | E(DIHE)=1694.388 E(IMPR)=299.685 E(VDW )=534.328 E(ELEC)=-15920.580 | | E(HARM)=0.000 E(CDIH)=5.627 E(NOE )=12.200 | ------------------------------------------------------------------------------- %atoms " -34 -SER -OG " and "WAT1-421 -TIP3-H2 " only 1.49 A apart %atoms " -60 -TRP -O " and "WAT1-1196-TIP3-H1 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart NBONDS: found 641107 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -34 -SER -OG " and "WAT1-421 -TIP3-H2 " only 1.47 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart NBONDS: found 641876 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -18 -ASP -OD2 " and "WAT1-64 -TIP3-H1 " only 1.47 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.48 A apart NBONDS: found 642491 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4557.559 E(kin)=5620.272 temperature=329.921 | | Etotal =-10177.831 grad(E)=30.398 E(BOND)=2059.149 E(ANGL)=1301.737 | | E(DIHE)=1689.111 E(IMPR)=266.901 E(VDW )=637.968 E(ELEC)=-16147.357 | | E(HARM)=0.000 E(CDIH)=2.823 E(NOE )=11.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.02132 0.01181 -0.01903 ang. mom. [amu A/ps] : -58715.43383 29088.96965 -7159.86650 kin. ener. [Kcal/mol] : 0.65303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-4776.624 E(kin)=5108.049 temperature=299.853 | | Etotal =-9884.673 grad(E)=32.217 E(BOND)=2059.149 E(ANGL)=1495.201 | | E(DIHE)=1689.111 E(IMPR)=366.596 E(VDW )=637.968 E(ELEC)=-16147.357 | | E(HARM)=0.000 E(CDIH)=2.823 E(NOE )=11.837 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.44 A apart NBONDS: found 642995 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.35 A apart NBONDS: found 643620 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5261.040 E(kin)=5087.347 temperature=298.637 | | Etotal =-10348.387 grad(E)=32.195 E(BOND)=2001.378 E(ANGL)=1360.680 | | E(DIHE)=1685.092 E(IMPR)=259.790 E(VDW )=661.449 E(ELEC)=-16323.609 | | E(HARM)=0.000 E(CDIH)=1.009 E(NOE )=5.825 | ------------------------------------------------------------------------------- %atoms " -35 -PRO -O " and "WAT1-421 -TIP3-H1 " only 1.43 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.38 A apart NBONDS: found 644146 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.35 A apart NBONDS: found 645163 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5557.352 E(kin)=5262.205 temperature=308.902 | | Etotal =-10819.557 grad(E)=29.478 E(BOND)=1958.675 E(ANGL)=1205.333 | | E(DIHE)=1670.217 E(IMPR)=264.403 E(VDW )=748.133 E(ELEC)=-16682.562 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=13.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.00555 -0.01172 -0.03570 ang. mom. [amu A/ps] : 476514.05321-118745.66604 210054.08563 kin. ener. [Kcal/mol] : 0.98507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-5885.804 E(kin)=4658.076 temperature=273.438 | | Etotal =-10543.880 grad(E)=31.711 E(BOND)=1958.675 E(ANGL)=1384.702 | | E(DIHE)=1670.217 E(IMPR)=360.710 E(VDW )=748.133 E(ELEC)=-16682.562 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=13.641 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.21 A apart NBONDS: found 645780 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.18 A apart NBONDS: found 646424 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6308.553 E(kin)=4655.399 temperature=273.281 | | Etotal =-10963.952 grad(E)=31.390 E(BOND)=1818.985 E(ANGL)=1264.687 | | E(DIHE)=1675.799 E(IMPR)=280.572 E(VDW )=801.462 E(ELEC)=-16821.482 | | E(HARM)=0.000 E(CDIH)=5.978 E(NOE )=10.047 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.39 A apart NBONDS: found 647098 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 647738 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6492.274 E(kin)=4735.046 temperature=277.957 | | Etotal =-11227.320 grad(E)=30.024 E(BOND)=1835.701 E(ANGL)=1154.164 | | E(DIHE)=1677.866 E(IMPR)=245.463 E(VDW )=899.433 E(ELEC)=-17051.123 | | E(HARM)=0.000 E(CDIH)=2.089 E(NOE )=9.089 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.01774 0.00544 -0.00174 ang. mom. [amu A/ps] : -86860.71561 211654.60383 18784.74929 kin. ener. [Kcal/mol] : 0.23718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-6720.768 E(kin)=4240.044 temperature=248.899 | | Etotal =-10960.812 grad(E)=32.808 E(BOND)=1835.701 E(ANGL)=1330.074 | | E(DIHE)=1677.866 E(IMPR)=336.060 E(VDW )=899.433 E(ELEC)=-17051.123 | | E(HARM)=0.000 E(CDIH)=2.089 E(NOE )=9.089 | ------------------------------------------------------------------------------- %atoms " -50 -GLN -OE1 " and "WAT1-25 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-1275-TIP3-H1 " and "WAT1-1278-TIP3-H2 " only 1.47 A apart NBONDS: found 648009 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.39 A apart NBONDS: found 648503 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7285.140 E(kin)=4245.020 temperature=249.191 | | Etotal =-11530.161 grad(E)=31.836 E(BOND)=1690.589 E(ANGL)=1150.120 | | E(DIHE)=1674.960 E(IMPR)=246.722 E(VDW )=872.258 E(ELEC)=-17176.753 | | E(HARM)=0.000 E(CDIH)=1.516 E(NOE )=10.428 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.20 A apart NBONDS: found 648693 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.25 A apart NBONDS: found 649222 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7583.605 E(kin)=4274.448 temperature=250.919 | | Etotal =-11858.053 grad(E)=30.164 E(BOND)=1706.996 E(ANGL)=1082.566 | | E(DIHE)=1663.422 E(IMPR)=242.492 E(VDW )=806.329 E(ELEC)=-17372.663 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=9.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00926 0.01312 0.01198 ang. mom. [amu A/ps] :-204906.01897 70630.56689-285793.52633 kin. ener. [Kcal/mol] : 0.27412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-7816.834 E(kin)=3850.129 temperature=226.010 | | Etotal =-11666.963 grad(E)=32.642 E(BOND)=1706.996 E(ANGL)=1246.199 | | E(DIHE)=1663.422 E(IMPR)=269.950 E(VDW )=806.329 E(ELEC)=-17372.663 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=9.874 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.38 A apart NBONDS: found 650142 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.40 A apart NBONDS: found 650980 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8276.576 E(kin)=3771.650 temperature=221.403 | | Etotal =-12048.225 grad(E)=32.264 E(BOND)=1634.263 E(ANGL)=1109.522 | | E(DIHE)=1676.052 E(IMPR)=224.565 E(VDW )=917.880 E(ELEC)=-17617.483 | | E(HARM)=0.000 E(CDIH)=0.415 E(NOE )=6.561 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.50 A apart NBONDS: found 652067 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.44 A apart NBONDS: found 653337 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8487.776 E(kin)=3879.940 temperature=227.760 | | Etotal =-12367.715 grad(E)=29.875 E(BOND)=1623.347 E(ANGL)=968.786 | | E(DIHE)=1665.098 E(IMPR)=211.400 E(VDW )=1034.570 E(ELEC)=-17883.373 | | E(HARM)=0.000 E(CDIH)=1.476 E(NOE )=10.981 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00714 -0.00246 -0.01296 ang. mom. [amu A/ps] : 309676.63669 83641.17493-119770.11646 kin. ener. [Kcal/mol] : 0.15364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-8846.802 E(kin)=3431.248 temperature=201.421 | | Etotal =-12278.050 grad(E)=31.178 E(BOND)=1623.347 E(ANGL)=1058.451 | | E(DIHE)=1665.098 E(IMPR)=211.400 E(VDW )=1034.570 E(ELEC)=-17883.373 | | E(HARM)=0.000 E(CDIH)=1.476 E(NOE )=10.981 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.49 A apart NBONDS: found 653434 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9247.546 E(kin)=3409.696 temperature=200.156 | | Etotal =-12657.242 grad(E)=29.944 E(BOND)=1512.694 E(ANGL)=986.281 | | E(DIHE)=1659.640 E(IMPR)=198.131 E(VDW )=974.634 E(ELEC)=-17996.244 | | E(HARM)=0.000 E(CDIH)=2.056 E(NOE )=5.565 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.35 A apart NBONDS: found 653648 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.40 A apart NBONDS: found 654240 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9415.508 E(kin)=3422.287 temperature=200.895 | | Etotal =-12837.795 grad(E)=29.355 E(BOND)=1578.827 E(ANGL)=879.797 | | E(DIHE)=1656.395 E(IMPR)=197.184 E(VDW )=972.771 E(ELEC)=-18134.965 | | E(HARM)=0.000 E(CDIH)=1.549 E(NOE )=10.646 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.01791 -0.00457 -0.00377 ang. mom. [amu A/ps] : -25575.64190 -79474.33401 121970.39636 kin. ener. [Kcal/mol] : 0.24303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-9861.558 E(kin)=2976.237 temperature=174.711 | | Etotal =-12837.795 grad(E)=29.355 E(BOND)=1578.827 E(ANGL)=879.797 | | E(DIHE)=1656.395 E(IMPR)=197.184 E(VDW )=972.771 E(ELEC)=-18134.965 | | E(HARM)=0.000 E(CDIH)=1.549 E(NOE )=10.646 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.38 A apart NBONDS: found 655196 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.36 A apart NBONDS: found 655533 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10203.167 E(kin)=3006.038 temperature=176.460 | | Etotal =-13209.206 grad(E)=28.319 E(BOND)=1397.455 E(ANGL)=894.770 | | E(DIHE)=1664.850 E(IMPR)=177.144 E(VDW )=980.598 E(ELEC)=-18330.490 | | E(HARM)=0.000 E(CDIH)=0.998 E(NOE )=5.468 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.45 A apart NBONDS: found 656387 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10368.271 E(kin)=3037.875 temperature=178.329 | | Etotal =-13406.145 grad(E)=28.009 E(BOND)=1408.696 E(ANGL)=805.462 | | E(DIHE)=1653.932 E(IMPR)=176.268 E(VDW )=1219.838 E(ELEC)=-18681.709 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=11.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00328 0.01560 0.00949 ang. mom. [amu A/ps] :-158892.35985 122384.08350-152216.33042 kin. ener. [Kcal/mol] : 0.23518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-10909.245 E(kin)=2496.900 temperature=146.573 | | Etotal =-13406.145 grad(E)=28.009 E(BOND)=1408.696 E(ANGL)=805.462 | | E(DIHE)=1653.932 E(IMPR)=176.268 E(VDW )=1219.838 E(ELEC)=-18681.709 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=11.012 | ------------------------------------------------------------------------------- NBONDS: found 657195 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11243.798 E(kin)=2570.256 temperature=150.879 | | Etotal =-13814.054 grad(E)=25.848 E(BOND)=1300.317 E(ANGL)=753.653 | | E(DIHE)=1653.877 E(IMPR)=146.431 E(VDW )=1124.275 E(ELEC)=-18801.195 | | E(HARM)=0.000 E(CDIH)=0.417 E(NOE )=8.172 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.33 A apart NBONDS: found 657595 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.36 A apart NBONDS: found 658072 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11315.096 E(kin)=2570.850 temperature=150.914 | | Etotal =-13885.946 grad(E)=26.447 E(BOND)=1359.655 E(ANGL)=712.471 | | E(DIHE)=1647.821 E(IMPR)=161.356 E(VDW )=1108.921 E(ELEC)=-18886.268 | | E(HARM)=0.000 E(CDIH)=1.024 E(NOE )=9.073 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.00289 0.00145 0.01547 ang. mom. [amu A/ps] : 51873.53025 -89906.63609 50372.32317 kin. ener. [Kcal/mol] : 0.17051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-11748.236 E(kin)=2137.710 temperature=125.488 | | Etotal =-13885.946 grad(E)=26.447 E(BOND)=1359.655 E(ANGL)=712.471 | | E(DIHE)=1647.821 E(IMPR)=161.356 E(VDW )=1108.921 E(ELEC)=-18886.268 | | E(HARM)=0.000 E(CDIH)=1.024 E(NOE )=9.073 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.46 A apart NBONDS: found 659321 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12169.632 E(kin)=2155.720 temperature=126.545 | | Etotal =-14325.351 grad(E)=23.876 E(BOND)=1178.197 E(ANGL)=667.321 | | E(DIHE)=1645.643 E(IMPR)=137.854 E(VDW )=1189.962 E(ELEC)=-19150.958 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=6.578 | ------------------------------------------------------------------------------- NBONDS: found 660001 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.50 A apart NBONDS: found 661397 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12296.812 E(kin)=2123.479 temperature=124.652 | | Etotal =-14420.291 grad(E)=24.711 E(BOND)=1184.540 E(ANGL)=650.171 | | E(DIHE)=1645.533 E(IMPR)=146.741 E(VDW )=1345.862 E(ELEC)=-19401.742 | | E(HARM)=0.000 E(CDIH)=1.230 E(NOE )=7.374 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.00010 0.01273 -0.00700 ang. mom. [amu A/ps] : 166474.40903 -29043.18797 -59677.34471 kin. ener. [Kcal/mol] : 0.14419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-12726.364 E(kin)=1693.927 temperature=99.437 | | Etotal =-14420.291 grad(E)=24.711 E(BOND)=1184.540 E(ANGL)=650.171 | | E(DIHE)=1645.533 E(IMPR)=146.741 E(VDW )=1345.862 E(ELEC)=-19401.742 | | E(HARM)=0.000 E(CDIH)=1.230 E(NOE )=7.374 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.41 A apart NBONDS: found 662233 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13123.277 E(kin)=1738.211 temperature=102.036 | | Etotal =-14861.488 grad(E)=21.714 E(BOND)=1089.206 E(ANGL)=562.015 | | E(DIHE)=1641.601 E(IMPR)=126.000 E(VDW )=1314.047 E(ELEC)=-19599.384 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=4.624 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.43 A apart NBONDS: found 663745 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13239.217 E(kin)=1706.163 temperature=100.155 | | Etotal =-14945.380 grad(E)=22.760 E(BOND)=1137.618 E(ANGL)=534.817 | | E(DIHE)=1637.682 E(IMPR)=129.763 E(VDW )=1289.485 E(ELEC)=-19683.493 | | E(HARM)=0.000 E(CDIH)=1.614 E(NOE )=7.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : 0.00513 0.02391 -0.00848 ang. mom. [amu A/ps] : 171045.27337 294090.02642 -94834.16800 kin. ener. [Kcal/mol] : 0.45737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-13678.628 E(kin)=1266.752 temperature=74.361 | | Etotal =-14945.380 grad(E)=22.760 E(BOND)=1137.618 E(ANGL)=534.817 | | E(DIHE)=1637.682 E(IMPR)=129.763 E(VDW )=1289.485 E(ELEC)=-19683.493 | | E(HARM)=0.000 E(CDIH)=1.614 E(NOE )=7.134 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.35 A apart NBONDS: found 664662 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14073.837 E(kin)=1318.249 temperature=77.384 | | Etotal =-15392.087 grad(E)=19.359 E(BOND)=971.350 E(ANGL)=469.616 | | E(DIHE)=1638.594 E(IMPR)=111.976 E(VDW )=1329.670 E(ELEC)=-19918.187 | | E(HARM)=0.000 E(CDIH)=0.514 E(NOE )=4.381 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.47 A apart NBONDS: found 665711 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14155.271 E(kin)=1284.633 temperature=75.411 | | Etotal =-15439.904 grad(E)=20.447 E(BOND)=970.300 E(ANGL)=463.978 | | E(DIHE)=1640.134 E(IMPR)=108.430 E(VDW )=1401.793 E(ELEC)=-20030.764 | | E(HARM)=0.000 E(CDIH)=0.572 E(NOE )=5.652 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.01892 -0.00550 -0.00779 ang. mom. [amu A/ps] : -64650.54260 268396.72077 253177.71558 kin. ener. [Kcal/mol] : 0.30648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-14580.504 E(kin)=859.400 temperature=50.448 | | Etotal =-15439.904 grad(E)=20.447 E(BOND)=970.300 E(ANGL)=463.978 | | E(DIHE)=1640.134 E(IMPR)=108.430 E(VDW )=1401.793 E(ELEC)=-20030.764 | | E(HARM)=0.000 E(CDIH)=0.572 E(NOE )=5.652 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15002.325 E(kin)=907.644 temperature=53.281 | | Etotal =-15909.969 grad(E)=15.982 E(BOND)=855.400 E(ANGL)=358.645 | | E(DIHE)=1634.244 E(IMPR)=85.963 E(VDW )=1368.598 E(ELEC)=-20218.048 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=4.779 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.39 A apart NBONDS: found 667121 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -34 -SER -OG " and "WAT1-421 -TIP3-H2 " only 1.49 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.42 A apart NBONDS: found 668476 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15090.507 E(kin)=839.579 temperature=49.285 | | Etotal =-15930.085 grad(E)=17.734 E(BOND)=891.473 E(ANGL)=361.445 | | E(DIHE)=1630.537 E(IMPR)=91.222 E(VDW )=1434.183 E(ELEC)=-20345.048 | | E(HARM)=0.000 E(CDIH)=0.682 E(NOE )=5.420 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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 5715 SELRPN: 1857 atoms have been selected out of 5715 SELRPN: 1857 atoms have been selected out of 5715 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 SELRPN: 5715 atoms have been selected out of 5715 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 SELRPN: 116 atoms have been selected out of 5715 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5715 atoms have been selected out of 5715 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] : -18.62075 -1.11401 -21.18496 velocity [A/ps] : -0.00426 -0.00046 -0.00940 ang. mom. [amu A/ps] : 103019.92264 102658.52943 10774.14422 kin. ener. [Kcal/mol] : 0.07287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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)=-15510.053 E(kin)=420.033 temperature=24.657 | | Etotal =-15930.085 grad(E)=17.734 E(BOND)=891.473 E(ANGL)=361.445 | | E(DIHE)=1630.537 E(IMPR)=91.222 E(VDW )=1434.183 E(ELEC)=-20345.048 | | E(HARM)=0.000 E(CDIH)=0.682 E(NOE )=5.420 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15912.097 E(kin)=475.359 temperature=27.905 | | Etotal =-16387.456 grad(E)=11.989 E(BOND)=752.840 E(ANGL)=261.319 | | E(DIHE)=1629.984 E(IMPR)=66.881 E(VDW )=1455.027 E(ELEC)=-20558.153 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.361 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.46 A apart NBONDS: found 669780 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15996.644 E(kin)=425.206 temperature=24.960 | | Etotal =-16421.849 grad(E)=13.186 E(BOND)=751.133 E(ANGL)=271.270 | | E(DIHE)=1630.960 E(IMPR)=68.654 E(VDW )=1512.296 E(ELEC)=-20660.272 | | E(HARM)=0.000 E(CDIH)=0.385 E(NOE )=3.725 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.62075 -1.11401 -21.18496 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= 17145 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16421.849 grad(E)=13.186 E(BOND)=751.133 E(ANGL)=271.270 | | E(DIHE)=1630.960 E(IMPR)=68.654 E(VDW )=1512.296 E(ELEC)=-20660.272 | | E(HARM)=0.000 E(CDIH)=0.385 E(NOE )=3.725 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16434.754 grad(E)=12.629 E(BOND)=746.439 E(ANGL)=265.105 | | E(DIHE)=1630.939 E(IMPR)=66.865 E(VDW )=1512.225 E(ELEC)=-20660.429 | | E(HARM)=0.000 E(CDIH)=0.384 E(NOE )=3.717 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.615 grad(E)=8.310 E(BOND)=711.436 E(ANGL)=221.125 | | E(DIHE)=1630.810 E(IMPR)=57.170 E(VDW )=1511.648 E(ELEC)=-20661.841 | | E(HARM)=0.000 E(CDIH)=0.384 E(NOE )=3.653 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16576.553 grad(E)=8.065 E(BOND)=683.412 E(ANGL)=193.992 | | E(DIHE)=1630.807 E(IMPR)=64.225 E(VDW )=1510.980 E(ELEC)=-20663.951 | | E(HARM)=0.000 E(CDIH)=0.422 E(NOE )=3.560 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16607.405 grad(E)=9.523 E(BOND)=658.356 E(ANGL)=187.882 | | E(DIHE)=1630.352 E(IMPR)=70.162 E(VDW )=1509.514 E(ELEC)=-20667.565 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=3.435 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16616.008 grad(E)=5.963 E(BOND)=663.983 E(ANGL)=187.394 | | E(DIHE)=1630.488 E(IMPR)=54.677 E(VDW )=1509.944 E(ELEC)=-20666.413 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=3.474 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16648.932 grad(E)=3.676 E(BOND)=646.193 E(ANGL)=180.775 | | E(DIHE)=1630.033 E(IMPR)=49.885 E(VDW )=1508.931 E(ELEC)=-20668.606 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=3.411 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16661.566 grad(E)=4.037 E(BOND)=636.084 E(ANGL)=181.575 | | E(DIHE)=1629.574 E(IMPR)=50.493 E(VDW )=1507.958 E(ELEC)=-20671.049 | | E(HARM)=0.000 E(CDIH)=0.452 E(NOE )=3.348 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16680.857 grad(E)=4.258 E(BOND)=624.807 E(ANGL)=174.850 | | E(DIHE)=1629.779 E(IMPR)=51.736 E(VDW )=1506.623 E(ELEC)=-20672.353 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=3.300 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16680.970 grad(E)=3.946 E(BOND)=625.161 E(ANGL)=175.015 | | E(DIHE)=1629.762 E(IMPR)=50.935 E(VDW )=1506.710 E(ELEC)=-20672.260 | | E(HARM)=0.000 E(CDIH)=0.405 E(NOE )=3.303 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16688.041 grad(E)=4.832 E(BOND)=622.010 E(ANGL)=171.759 | | E(DIHE)=1630.009 E(IMPR)=52.067 E(VDW )=1505.184 E(ELEC)=-20672.682 | | E(HARM)=0.000 E(CDIH)=0.351 E(NOE )=3.262 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-16692.421 grad(E)=2.577 E(BOND)=621.558 E(ANGL)=171.678 | | E(DIHE)=1629.910 E(IMPR)=47.575 E(VDW )=1505.732 E(ELEC)=-20672.520 | | E(HARM)=0.000 E(CDIH)=0.371 E(NOE )=3.276 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16699.572 grad(E)=1.576 E(BOND)=619.303 E(ANGL)=168.897 | | E(DIHE)=1629.648 E(IMPR)=46.467 E(VDW )=1505.014 E(ELEC)=-20672.518 | | E(HARM)=0.000 E(CDIH)=0.363 E(NOE )=3.253 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16701.531 grad(E)=1.915 E(BOND)=618.621 E(ANGL)=168.049 | | E(DIHE)=1629.437 E(IMPR)=46.861 E(VDW )=1504.426 E(ELEC)=-20672.516 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=3.235 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16708.218 grad(E)=1.616 E(BOND)=616.991 E(ANGL)=166.437 | | E(DIHE)=1629.481 E(IMPR)=45.904 E(VDW )=1503.085 E(ELEC)=-20673.670 | | E(HARM)=0.000 E(CDIH)=0.364 E(NOE )=3.192 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16709.035 grad(E)=2.220 E(BOND)=616.887 E(ANGL)=166.454 | | E(DIHE)=1629.510 E(IMPR)=46.359 E(VDW )=1502.452 E(ELEC)=-20674.237 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=3.173 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16716.650 grad(E)=2.884 E(BOND)=616.391 E(ANGL)=165.409 | | E(DIHE)=1629.512 E(IMPR)=47.014 E(VDW )=1499.872 E(ELEC)=-20678.346 | | E(HARM)=0.000 E(CDIH)=0.382 E(NOE )=3.117 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16716.651 grad(E)=2.927 E(BOND)=616.411 E(ANGL)=165.415 | | E(DIHE)=1629.512 E(IMPR)=47.085 E(VDW )=1499.835 E(ELEC)=-20678.408 | | E(HARM)=0.000 E(CDIH)=0.382 E(NOE )=3.116 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16723.624 grad(E)=2.380 E(BOND)=618.149 E(ANGL)=165.691 | | E(DIHE)=1629.468 E(IMPR)=45.837 E(VDW )=1497.246 E(ELEC)=-20683.477 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=3.079 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16723.674 grad(E)=2.183 E(BOND)=617.879 E(ANGL)=165.558 | | E(DIHE)=1629.471 E(IMPR)=45.599 E(VDW )=1497.437 E(ELEC)=-20683.083 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=3.081 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16729.005 grad(E)=1.647 E(BOND)=618.285 E(ANGL)=165.269 | | E(DIHE)=1629.372 E(IMPR)=44.811 E(VDW )=1495.958 E(ELEC)=-20686.139 | | E(HARM)=0.000 E(CDIH)=0.365 E(NOE )=3.072 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16729.824 grad(E)=2.270 E(BOND)=619.021 E(ANGL)=165.696 | | E(DIHE)=1629.318 E(IMPR)=45.457 E(VDW )=1495.149 E(ELEC)=-20687.888 | | E(HARM)=0.000 E(CDIH)=0.355 E(NOE )=3.068 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16736.672 grad(E)=2.255 E(BOND)=620.233 E(ANGL)=165.720 | | E(DIHE)=1629.084 E(IMPR)=45.557 E(VDW )=1492.596 E(ELEC)=-20693.259 | | E(HARM)=0.000 E(CDIH)=0.326 E(NOE )=3.071 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16736.762 grad(E)=2.528 E(BOND)=620.521 E(ANGL)=165.886 | | E(DIHE)=1629.055 E(IMPR)=46.040 E(VDW )=1492.287 E(ELEC)=-20693.944 | | E(HARM)=0.000 E(CDIH)=0.322 E(NOE )=3.072 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16746.877 grad(E)=1.872 E(BOND)=621.000 E(ANGL)=164.647 | | E(DIHE)=1629.033 E(IMPR)=45.195 E(VDW )=1489.548 E(ELEC)=-20699.704 | | E(HARM)=0.000 E(CDIH)=0.315 E(NOE )=3.089 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16749.564 grad(E)=2.714 E(BOND)=622.934 E(ANGL)=165.548 | | E(DIHE)=1629.026 E(IMPR)=46.535 E(VDW )=1487.506 E(ELEC)=-20704.534 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.111 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.318 grad(E)=2.911 E(BOND)=623.809 E(ANGL)=164.191 | | E(DIHE)=1628.580 E(IMPR)=47.951 E(VDW )=1484.117 E(ELEC)=-20714.490 | | E(HARM)=0.000 E(CDIH)=0.337 E(NOE )=3.186 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16762.319 grad(E)=2.899 E(BOND)=623.793 E(ANGL)=164.183 | | E(DIHE)=1628.581 E(IMPR)=47.926 E(VDW )=1484.128 E(ELEC)=-20714.451 | | E(HARM)=0.000 E(CDIH)=0.336 E(NOE )=3.186 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16765.328 grad(E)=4.903 E(BOND)=627.013 E(ANGL)=164.371 | | E(DIHE)=1628.393 E(IMPR)=53.084 E(VDW )=1482.083 E(ELEC)=-20723.895 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=3.279 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16769.548 grad(E)=2.480 E(BOND)=624.632 E(ANGL)=163.468 | | E(DIHE)=1628.468 E(IMPR)=47.324 E(VDW )=1482.808 E(ELEC)=-20719.825 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=3.236 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16776.003 grad(E)=1.418 E(BOND)=625.112 E(ANGL)=162.410 | | E(DIHE)=1628.456 E(IMPR)=45.876 E(VDW )=1482.027 E(ELEC)=-20723.483 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=3.270 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16776.332 grad(E)=1.678 E(BOND)=625.630 E(ANGL)=162.512 | | E(DIHE)=1628.456 E(IMPR)=46.123 E(VDW )=1481.849 E(ELEC)=-20724.510 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=3.280 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.597 grad(E)=1.163 E(BOND)=625.127 E(ANGL)=161.340 | | E(DIHE)=1628.312 E(IMPR)=45.754 E(VDW )=1481.632 E(ELEC)=-20726.381 | | E(HARM)=0.000 E(CDIH)=0.326 E(NOE )=3.293 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.293 grad(E)=1.565 E(BOND)=625.347 E(ANGL)=161.339 | | E(DIHE)=1628.235 E(IMPR)=46.111 E(VDW )=1481.546 E(ELEC)=-20727.498 | | E(HARM)=0.000 E(CDIH)=0.326 E(NOE )=3.301 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16785.919 grad(E)=2.096 E(BOND)=623.541 E(ANGL)=160.571 | | E(DIHE)=1628.369 E(IMPR)=46.388 E(VDW )=1481.399 E(ELEC)=-20729.806 | | E(HARM)=0.000 E(CDIH)=0.325 E(NOE )=3.295 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16785.943 grad(E)=2.256 E(BOND)=623.475 E(ANGL)=160.610 | | E(DIHE)=1628.380 E(IMPR)=46.561 E(VDW )=1481.396 E(ELEC)=-20729.984 | | E(HARM)=0.000 E(CDIH)=0.325 E(NOE )=3.294 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16790.144 grad(E)=2.153 E(BOND)=621.724 E(ANGL)=161.131 | | E(DIHE)=1628.409 E(IMPR)=46.077 E(VDW )=1481.483 E(ELEC)=-20732.571 | | E(HARM)=0.000 E(CDIH)=0.316 E(NOE )=3.287 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16790.184 grad(E)=1.953 E(BOND)=621.813 E(ANGL)=161.005 | | E(DIHE)=1628.406 E(IMPR)=45.865 E(VDW )=1481.466 E(ELEC)=-20732.344 | | E(HARM)=0.000 E(CDIH)=0.317 E(NOE )=3.287 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16794.944 grad(E)=1.302 E(BOND)=620.300 E(ANGL)=160.509 | | E(DIHE)=1628.214 E(IMPR)=45.416 E(VDW )=1481.554 E(ELEC)=-20734.520 | | E(HARM)=0.000 E(CDIH)=0.308 E(NOE )=3.274 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16796.516 grad(E)=1.722 E(BOND)=619.757 E(ANGL)=161.278 | | E(DIHE)=1628.037 E(IMPR)=45.767 E(VDW )=1481.756 E(ELEC)=-20736.676 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=3.265 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.708 grad(E)=3.033 E(BOND)=619.241 E(ANGL)=161.270 | | E(DIHE)=1628.032 E(IMPR)=47.498 E(VDW )=1482.063 E(ELEC)=-20740.383 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=3.254 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16799.681 grad(E)=1.853 E(BOND)=619.137 E(ANGL)=160.920 | | E(DIHE)=1628.031 E(IMPR)=45.803 E(VDW )=1481.921 E(ELEC)=-20739.062 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=3.257 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-16803.146 grad(E)=1.345 E(BOND)=618.586 E(ANGL)=160.788 | | E(DIHE)=1628.037 E(IMPR)=45.265 E(VDW )=1482.118 E(ELEC)=-20741.525 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=3.257 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16803.177 grad(E)=1.474 E(BOND)=618.610 E(ANGL)=160.874 | | E(DIHE)=1628.038 E(IMPR)=45.350 E(VDW )=1482.146 E(ELEC)=-20741.782 | | E(HARM)=0.000 E(CDIH)=0.329 E(NOE )=3.258 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16806.051 grad(E)=1.277 E(BOND)=618.262 E(ANGL)=160.109 | | E(DIHE)=1627.945 E(IMPR)=45.492 E(VDW )=1482.417 E(ELEC)=-20743.854 | | E(HARM)=0.000 E(CDIH)=0.328 E(NOE )=3.251 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16806.338 grad(E)=1.714 E(BOND)=618.312 E(ANGL)=160.039 | | E(DIHE)=1627.907 E(IMPR)=46.020 E(VDW )=1482.554 E(ELEC)=-20744.747 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=3.249 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-16809.435 grad(E)=1.605 E(BOND)=618.497 E(ANGL)=159.790 | | E(DIHE)=1627.871 E(IMPR)=45.712 E(VDW )=1483.102 E(ELEC)=-20747.955 | | E(HARM)=0.000 E(CDIH)=0.313 E(NOE )=3.235 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16809.436 grad(E)=1.573 E(BOND)=618.482 E(ANGL)=159.781 | | E(DIHE)=1627.872 E(IMPR)=45.682 E(VDW )=1483.090 E(ELEC)=-20747.891 | | E(HARM)=0.000 E(CDIH)=0.313 E(NOE )=3.235 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.127 grad(E)=1.163 E(BOND)=618.500 E(ANGL)=159.109 | | E(DIHE)=1627.799 E(IMPR)=45.429 E(VDW )=1483.629 E(ELEC)=-20751.111 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=3.219 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.894 grad(E)=1.646 E(BOND)=619.057 E(ANGL)=159.342 | | E(DIHE)=1627.753 E(IMPR)=45.772 E(VDW )=1484.072 E(ELEC)=-20753.386 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=3.210 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.975 grad(E)=2.652 E(BOND)=621.188 E(ANGL)=159.422 | | E(DIHE)=1627.594 E(IMPR)=47.375 E(VDW )=1485.240 E(ELEC)=-20760.241 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=3.182 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.802 grad(E)=1.634 E(BOND)=620.204 E(ANGL)=159.097 | | E(DIHE)=1627.646 E(IMPR)=45.851 E(VDW )=1484.799 E(ELEC)=-20757.862 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.190 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-16820.100 grad(E)=1.144 E(BOND)=621.404 E(ANGL)=159.155 | | E(DIHE)=1627.504 E(IMPR)=45.341 E(VDW )=1485.611 E(ELEC)=-20762.544 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=3.172 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16820.174 grad(E)=1.314 E(BOND)=621.742 E(ANGL)=159.338 | | E(DIHE)=1627.481 E(IMPR)=45.434 E(VDW )=1485.767 E(ELEC)=-20763.359 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=3.169 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-16823.231 grad(E)=1.046 E(BOND)=622.148 E(ANGL)=159.019 | | E(DIHE)=1627.436 E(IMPR)=45.302 E(VDW )=1486.377 E(ELEC)=-20766.911 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=3.145 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16823.827 grad(E)=1.512 E(BOND)=622.840 E(ANGL)=159.340 | | E(DIHE)=1627.410 E(IMPR)=45.673 E(VDW )=1486.837 E(ELEC)=-20769.308 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=3.130 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.708 grad(E)=2.246 E(BOND)=623.817 E(ANGL)=159.071 | | E(DIHE)=1627.244 E(IMPR)=46.552 E(VDW )=1488.006 E(ELEC)=-20774.746 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=3.091 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16826.842 grad(E)=1.835 E(BOND)=623.533 E(ANGL)=158.997 | | E(DIHE)=1627.272 E(IMPR)=46.018 E(VDW )=1487.785 E(ELEC)=-20773.800 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=3.098 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-16829.727 grad(E)=1.421 E(BOND)=624.295 E(ANGL)=158.935 | | E(DIHE)=1627.147 E(IMPR)=45.697 E(VDW )=1488.809 E(ELEC)=-20777.938 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=3.075 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16829.732 grad(E)=1.359 E(BOND)=624.237 E(ANGL)=158.910 | | E(DIHE)=1627.152 E(IMPR)=45.643 E(VDW )=1488.763 E(ELEC)=-20777.766 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=3.076 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.988 grad(E)=0.991 E(BOND)=624.021 E(ANGL)=158.591 | | E(DIHE)=1627.081 E(IMPR)=45.369 E(VDW )=1489.357 E(ELEC)=-20779.717 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=3.071 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16832.484 grad(E)=1.399 E(BOND)=624.150 E(ANGL)=158.672 | | E(DIHE)=1627.031 E(IMPR)=45.689 E(VDW )=1489.827 E(ELEC)=-20781.150 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=3.069 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.924 grad(E)=2.185 E(BOND)=623.845 E(ANGL)=158.749 | | E(DIHE)=1626.802 E(IMPR)=46.468 E(VDW )=1491.131 E(ELEC)=-20784.208 | | E(HARM)=0.000 E(CDIH)=0.212 E(NOE )=3.077 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16834.347 grad(E)=1.409 E(BOND)=623.810 E(ANGL)=158.574 | | E(DIHE)=1626.874 E(IMPR)=45.634 E(VDW )=1490.693 E(ELEC)=-20783.225 | | E(HARM)=0.000 E(CDIH)=0.217 E(NOE )=3.074 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-16836.651 grad(E)=0.979 E(BOND)=623.288 E(ANGL)=158.587 | | E(DIHE)=1626.720 E(IMPR)=45.107 E(VDW )=1491.573 E(ELEC)=-20785.230 | | E(HARM)=0.000 E(CDIH)=0.216 E(NOE )=3.087 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.788 grad(E)=1.206 E(BOND)=623.253 E(ANGL)=158.744 | | E(DIHE)=1626.674 E(IMPR)=45.221 E(VDW )=1491.860 E(ELEC)=-20785.847 | | E(HARM)=0.000 E(CDIH)=0.215 E(NOE )=3.092 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-16839.245 grad(E)=0.874 E(BOND)=622.850 E(ANGL)=158.582 | | E(DIHE)=1626.612 E(IMPR)=44.847 E(VDW )=1492.592 E(ELEC)=-20788.063 | | E(HARM)=0.000 E(CDIH)=0.221 E(NOE )=3.115 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16839.648 grad(E)=1.197 E(BOND)=622.921 E(ANGL)=158.882 | | E(DIHE)=1626.578 E(IMPR)=44.941 E(VDW )=1493.064 E(ELEC)=-20789.390 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=3.130 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.506 grad(E)=1.260 E(BOND)=621.890 E(ANGL)=158.733 | | E(DIHE)=1626.463 E(IMPR)=44.957 E(VDW )=1494.371 E(ELEC)=-20792.318 | | E(HARM)=0.000 E(CDIH)=0.227 E(NOE )=3.170 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.506 grad(E)=1.277 E(BOND)=621.888 E(ANGL)=158.745 | | E(DIHE)=1626.462 E(IMPR)=44.969 E(VDW )=1494.390 E(ELEC)=-20792.358 | | E(HARM)=0.000 E(CDIH)=0.228 E(NOE )=3.170 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.115 grad(E)=2.447 E(BOND)=621.102 E(ANGL)=159.097 | | E(DIHE)=1626.413 E(IMPR)=45.842 E(VDW )=1495.669 E(ELEC)=-20794.682 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=3.204 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16844.106 grad(E)=1.250 E(BOND)=621.255 E(ANGL)=158.713 | | E(DIHE)=1626.432 E(IMPR)=44.649 E(VDW )=1495.084 E(ELEC)=-20793.662 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=3.189 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.946 grad(E)=0.878 E(BOND)=620.335 E(ANGL)=158.735 | | E(DIHE)=1626.368 E(IMPR)=44.241 E(VDW )=1495.612 E(ELEC)=-20794.687 | | E(HARM)=0.000 E(CDIH)=0.241 E(NOE )=3.210 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.018 grad(E)=1.047 E(BOND)=620.215 E(ANGL)=158.863 | | E(DIHE)=1626.354 E(IMPR)=44.279 E(VDW )=1495.747 E(ELEC)=-20794.933 | | E(HARM)=0.000 E(CDIH)=0.243 E(NOE )=3.215 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-16847.242 grad(E)=1.268 E(BOND)=619.911 E(ANGL)=158.513 | | E(DIHE)=1626.283 E(IMPR)=44.572 E(VDW )=1496.190 E(ELEC)=-20796.187 | | E(HARM)=0.000 E(CDIH)=0.242 E(NOE )=3.234 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.250 grad(E)=1.167 E(BOND)=619.920 E(ANGL)=158.522 | | E(DIHE)=1626.289 E(IMPR)=44.480 E(VDW )=1496.154 E(ELEC)=-20796.090 | | E(HARM)=0.000 E(CDIH)=0.242 E(NOE )=3.233 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-16848.794 grad(E)=0.802 E(BOND)=619.922 E(ANGL)=158.160 | | E(DIHE)=1626.273 E(IMPR)=44.259 E(VDW )=1496.607 E(ELEC)=-20797.507 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=3.251 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.899 grad(E)=0.998 E(BOND)=620.025 E(ANGL)=158.162 | | E(DIHE)=1626.269 E(IMPR)=44.364 E(VDW )=1496.769 E(ELEC)=-20797.985 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=3.258 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-16850.270 grad(E)=1.049 E(BOND)=620.227 E(ANGL)=158.010 | | E(DIHE)=1626.170 E(IMPR)=44.456 E(VDW )=1497.273 E(ELEC)=-20799.930 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=3.276 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.296 grad(E)=1.204 E(BOND)=620.296 E(ANGL)=158.032 | | E(DIHE)=1626.155 E(IMPR)=44.574 E(VDW )=1497.357 E(ELEC)=-20800.237 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=3.279 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-16851.684 grad(E)=1.066 E(BOND)=621.013 E(ANGL)=158.198 | | E(DIHE)=1626.014 E(IMPR)=44.601 E(VDW )=1497.933 E(ELEC)=-20803.001 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.301 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.684 grad(E)=1.058 E(BOND)=621.006 E(ANGL)=158.194 | | E(DIHE)=1626.015 E(IMPR)=44.596 E(VDW )=1497.929 E(ELEC)=-20802.982 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.301 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-16853.157 grad(E)=0.815 E(BOND)=621.407 E(ANGL)=158.185 | | E(DIHE)=1625.926 E(IMPR)=44.499 E(VDW )=1498.419 E(ELEC)=-20805.175 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=3.329 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16853.389 grad(E)=1.133 E(BOND)=621.786 E(ANGL)=158.351 | | E(DIHE)=1625.878 E(IMPR)=44.734 E(VDW )=1498.721 E(ELEC)=-20806.456 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=3.345 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.572 grad(E)=1.534 E(BOND)=622.531 E(ANGL)=158.347 | | E(DIHE)=1625.679 E(IMPR)=45.120 E(VDW )=1499.592 E(ELEC)=-20809.486 | | E(HARM)=0.000 E(CDIH)=0.242 E(NOE )=3.402 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16854.695 grad(E)=1.145 E(BOND)=622.291 E(ANGL)=158.275 | | E(DIHE)=1625.725 E(IMPR)=44.779 E(VDW )=1499.380 E(ELEC)=-20808.777 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=3.389 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-16856.225 grad(E)=0.798 E(BOND)=622.839 E(ANGL)=157.968 | | E(DIHE)=1625.579 E(IMPR)=44.492 E(VDW )=1500.034 E(ELEC)=-20810.818 | | E(HARM)=0.000 E(CDIH)=0.245 E(NOE )=3.436 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16856.272 grad(E)=0.934 E(BOND)=623.019 E(ANGL)=157.981 | | E(DIHE)=1625.550 E(IMPR)=44.552 E(VDW )=1500.178 E(ELEC)=-20811.244 | | E(HARM)=0.000 E(CDIH)=0.245 E(NOE )=3.447 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-16857.801 grad(E)=0.679 E(BOND)=623.154 E(ANGL)=157.557 | | E(DIHE)=1625.483 E(IMPR)=44.390 E(VDW )=1500.591 E(ELEC)=-20812.717 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=3.483 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16858.195 grad(E)=0.971 E(BOND)=623.551 E(ANGL)=157.536 | | E(DIHE)=1625.432 E(IMPR)=44.474 E(VDW )=1500.962 E(ELEC)=-20813.935 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=3.514 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16858.726 grad(E)=2.119 E(BOND)=623.583 E(ANGL)=157.907 | | E(DIHE)=1625.367 E(IMPR)=45.399 E(VDW )=1501.689 E(ELEC)=-20816.515 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=3.569 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16859.311 grad(E)=1.159 E(BOND)=623.445 E(ANGL)=157.612 | | E(DIHE)=1625.392 E(IMPR)=44.487 E(VDW )=1501.367 E(ELEC)=-20815.433 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.545 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-16860.732 grad(E)=0.736 E(BOND)=623.365 E(ANGL)=157.797 | | E(DIHE)=1625.398 E(IMPR)=44.022 E(VDW )=1501.780 E(ELEC)=-20816.934 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=3.568 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16860.849 grad(E)=0.915 E(BOND)=623.444 E(ANGL)=157.990 | | E(DIHE)=1625.401 E(IMPR)=44.021 E(VDW )=1501.949 E(ELEC)=-20817.502 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=3.578 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-16862.194 grad(E)=0.685 E(BOND)=623.208 E(ANGL)=157.884 | | E(DIHE)=1625.396 E(IMPR)=43.852 E(VDW )=1502.323 E(ELEC)=-20818.723 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.594 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16862.455 grad(E)=0.968 E(BOND)=623.240 E(ANGL)=158.066 | | E(DIHE)=1625.395 E(IMPR)=43.913 E(VDW )=1502.597 E(ELEC)=-20819.546 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.606 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.818 grad(E)=1.329 E(BOND)=622.450 E(ANGL)=158.060 | | E(DIHE)=1625.383 E(IMPR)=44.329 E(VDW )=1503.217 E(ELEC)=-20821.157 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=3.635 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16863.850 grad(E)=1.146 E(BOND)=622.511 E(ANGL)=158.014 | | E(DIHE)=1625.384 E(IMPR)=44.161 E(VDW )=1503.129 E(ELEC)=-20820.945 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=3.631 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-16864.805 grad(E)=1.228 E(BOND)=621.685 E(ANGL)=158.214 | | E(DIHE)=1625.421 E(IMPR)=44.195 E(VDW )=1503.660 E(ELEC)=-20821.890 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=3.654 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16864.910 grad(E)=0.892 E(BOND)=621.821 E(ANGL)=158.098 | | E(DIHE)=1625.411 E(IMPR)=43.992 E(VDW )=1503.525 E(ELEC)=-20821.664 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=3.648 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-16865.796 grad(E)=0.713 E(BOND)=621.276 E(ANGL)=157.863 | | E(DIHE)=1625.400 E(IMPR)=43.957 E(VDW )=1503.766 E(ELEC)=-20821.970 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.655 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16865.944 grad(E)=1.009 E(BOND)=621.019 E(ANGL)=157.799 | | E(DIHE)=1625.395 E(IMPR)=44.161 E(VDW )=1503.921 E(ELEC)=-20822.155 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=3.659 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-16867.050 grad(E)=0.770 E(BOND)=620.522 E(ANGL)=157.465 | | E(DIHE)=1625.282 E(IMPR)=44.305 E(VDW )=1504.362 E(ELEC)=-20822.918 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=3.668 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16867.055 grad(E)=0.824 E(BOND)=620.501 E(ANGL)=157.459 | | E(DIHE)=1625.274 E(IMPR)=44.356 E(VDW )=1504.397 E(ELEC)=-20822.976 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=3.669 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.042 grad(E)=0.597 E(BOND)=620.220 E(ANGL)=157.343 | | E(DIHE)=1625.226 E(IMPR)=44.290 E(VDW )=1504.757 E(ELEC)=-20823.830 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.679 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.161 grad(E)=0.793 E(BOND)=620.170 E(ANGL)=157.399 | | E(DIHE)=1625.204 E(IMPR)=44.410 E(VDW )=1504.942 E(ELEC)=-20824.247 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=3.684 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16869.246 grad(E)=0.759 E(BOND)=620.275 E(ANGL)=157.661 | | E(DIHE)=1625.171 E(IMPR)=44.319 E(VDW )=1505.338 E(ELEC)=-20825.989 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=3.700 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16869.250 grad(E)=0.808 E(BOND)=620.300 E(ANGL)=157.699 | | E(DIHE)=1625.169 E(IMPR)=44.339 E(VDW )=1505.366 E(ELEC)=-20826.104 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=3.701 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16869.653 grad(E)=1.527 E(BOND)=620.719 E(ANGL)=158.072 | | E(DIHE)=1625.088 E(IMPR)=44.805 E(VDW )=1505.808 E(ELEC)=-20828.139 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=3.721 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16869.918 grad(E)=0.883 E(BOND)=620.487 E(ANGL)=157.843 | | E(DIHE)=1625.118 E(IMPR)=44.368 E(VDW )=1505.630 E(ELEC)=-20827.353 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=3.713 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-16870.856 grad(E)=0.623 E(BOND)=620.960 E(ANGL)=157.709 | | E(DIHE)=1625.080 E(IMPR)=44.207 E(VDW )=1505.911 E(ELEC)=-20828.715 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.718 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16871.038 grad(E)=0.854 E(BOND)=621.394 E(ANGL)=157.756 | | E(DIHE)=1625.056 E(IMPR)=44.285 E(VDW )=1506.113 E(ELEC)=-20829.635 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=3.723 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16872.161 grad(E)=0.837 E(BOND)=622.046 E(ANGL)=157.528 | | E(DIHE)=1625.106 E(IMPR)=44.185 E(VDW )=1506.604 E(ELEC)=-20831.629 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=3.729 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16872.166 grad(E)=0.895 E(BOND)=622.111 E(ANGL)=157.534 | | E(DIHE)=1625.110 E(IMPR)=44.208 E(VDW )=1506.641 E(ELEC)=-20831.770 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=3.729 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16872.472 grad(E)=1.490 E(BOND)=622.746 E(ANGL)=157.641 | | E(DIHE)=1625.121 E(IMPR)=44.568 E(VDW )=1507.228 E(ELEC)=-20833.788 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=3.736 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16872.818 grad(E)=0.774 E(BOND)=622.414 E(ANGL)=157.512 | | E(DIHE)=1625.116 E(IMPR)=44.099 E(VDW )=1506.973 E(ELEC)=-20832.938 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=3.733 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.574 grad(E)=0.561 E(BOND)=622.542 E(ANGL)=157.403 | | E(DIHE)=1625.129 E(IMPR)=43.949 E(VDW )=1507.248 E(ELEC)=-20833.857 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=3.734 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.903 grad(E)=0.808 E(BOND)=622.865 E(ANGL)=157.477 | | E(DIHE)=1625.149 E(IMPR)=43.968 E(VDW )=1507.602 E(ELEC)=-20834.983 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.736 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16874.626 grad(E)=1.275 E(BOND)=623.422 E(ANGL)=157.516 | | E(DIHE)=1625.237 E(IMPR)=44.170 E(VDW )=1508.345 E(ELEC)=-20837.346 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=3.739 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16874.717 grad(E)=0.934 E(BOND)=623.232 E(ANGL)=157.453 | | E(DIHE)=1625.214 E(IMPR)=43.959 E(VDW )=1508.154 E(ELEC)=-20836.755 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=3.738 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.447 grad(E)=0.831 E(BOND)=623.665 E(ANGL)=157.626 | | E(DIHE)=1625.222 E(IMPR)=43.889 E(VDW )=1508.760 E(ELEC)=-20838.640 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=3.741 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.455 grad(E)=0.749 E(BOND)=623.611 E(ANGL)=157.594 | | E(DIHE)=1625.221 E(IMPR)=43.851 E(VDW )=1508.703 E(ELEC)=-20838.466 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=3.741 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.196 grad(E)=0.559 E(BOND)=623.674 E(ANGL)=157.668 | | E(DIHE)=1625.185 E(IMPR)=43.733 E(VDW )=1509.044 E(ELEC)=-20839.533 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=3.742 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.544 grad(E)=0.840 E(BOND)=623.921 E(ANGL)=157.966 | | E(DIHE)=1625.142 E(IMPR)=43.804 E(VDW )=1509.504 E(ELEC)=-20840.919 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=3.745 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16877.483 grad(E)=1.119 E(BOND)=623.916 E(ANGL)=158.212 | | E(DIHE)=1625.143 E(IMPR)=43.867 E(VDW )=1510.284 E(ELEC)=-20842.952 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=3.753 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16877.501 grad(E)=0.977 E(BOND)=623.893 E(ANGL)=158.153 | | E(DIHE)=1625.143 E(IMPR)=43.784 E(VDW )=1510.186 E(ELEC)=-20842.705 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=3.751 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-16878.513 grad(E)=0.787 E(BOND)=623.636 E(ANGL)=158.252 | | E(DIHE)=1625.122 E(IMPR)=43.676 E(VDW )=1510.876 E(ELEC)=-20844.133 | | E(HARM)=0.000 E(CDIH)=0.297 E(NOE )=3.761 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16878.516 grad(E)=0.832 E(BOND)=623.632 E(ANGL)=158.272 | | E(DIHE)=1625.121 E(IMPR)=43.700 E(VDW )=1510.919 E(ELEC)=-20844.219 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=3.762 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.467 grad(E)=0.656 E(BOND)=623.224 E(ANGL)=158.086 | | E(DIHE)=1625.064 E(IMPR)=43.669 E(VDW )=1511.515 E(ELEC)=-20845.092 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=3.766 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.559 grad(E)=0.863 E(BOND)=623.126 E(ANGL)=158.099 | | E(DIHE)=1625.042 E(IMPR)=43.788 E(VDW )=1511.773 E(ELEC)=-20845.459 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=3.768 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16880.209 grad(E)=1.107 E(BOND)=622.716 E(ANGL)=158.267 | | E(DIHE)=1624.973 E(IMPR)=43.944 E(VDW )=1512.698 E(ELEC)=-20846.884 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=3.773 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.316 grad(E)=0.768 E(BOND)=622.781 E(ANGL)=158.166 | | E(DIHE)=1624.991 E(IMPR)=43.724 E(VDW )=1512.440 E(ELEC)=-20846.495 | | E(HARM)=0.000 E(CDIH)=0.304 E(NOE )=3.771 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-16881.160 grad(E)=0.541 E(BOND)=622.641 E(ANGL)=158.255 | | E(DIHE)=1625.001 E(IMPR)=43.605 E(VDW )=1512.969 E(ELEC)=-20847.707 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=3.771 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16881.329 grad(E)=0.745 E(BOND)=622.669 E(ANGL)=158.459 | | E(DIHE)=1625.011 E(IMPR)=43.656 E(VDW )=1513.343 E(ELEC)=-20848.544 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=3.770 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16882.387 grad(E)=0.870 E(BOND)=622.745 E(ANGL)=158.544 | | E(DIHE)=1625.055 E(IMPR)=43.694 E(VDW )=1514.358 E(ELEC)=-20850.874 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=3.772 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16882.400 grad(E)=0.973 E(BOND)=622.786 E(ANGL)=158.590 | | E(DIHE)=1625.061 E(IMPR)=43.746 E(VDW )=1514.486 E(ELEC)=-20851.162 | | E(HARM)=0.000 E(CDIH)=0.321 E(NOE )=3.773 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-16882.957 grad(E)=1.383 E(BOND)=623.129 E(ANGL)=158.809 | | E(DIHE)=1625.107 E(IMPR)=44.075 E(VDW )=1515.731 E(ELEC)=-20853.921 | | E(HARM)=0.000 E(CDIH)=0.336 E(NOE )=3.778 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16883.124 grad(E)=0.879 E(BOND)=622.972 E(ANGL)=158.688 | | E(DIHE)=1625.091 E(IMPR)=43.721 E(VDW )=1515.322 E(ELEC)=-20853.026 | | E(HARM)=0.000 E(CDIH)=0.331 E(NOE )=3.776 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-16884.048 grad(E)=0.628 E(BOND)=623.018 E(ANGL)=158.580 | | E(DIHE)=1625.099 E(IMPR)=43.666 E(VDW )=1516.047 E(ELEC)=-20854.578 | | E(HARM)=0.000 E(CDIH)=0.336 E(NOE )=3.783 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16884.480 grad(E)=0.881 E(BOND)=623.297 E(ANGL)=158.724 | | E(DIHE)=1625.112 E(IMPR)=43.834 E(VDW )=1517.005 E(ELEC)=-20856.590 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=3.793 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16886.122 grad(E)=0.890 E(BOND)=623.551 E(ANGL)=158.475 | | E(DIHE)=1625.032 E(IMPR)=43.841 E(VDW )=1518.790 E(ELEC)=-20859.973 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16886.197 grad(E)=1.101 E(BOND)=623.721 E(ANGL)=158.528 | | E(DIHE)=1625.013 E(IMPR)=43.967 E(VDW )=1519.274 E(ELEC)=-20860.870 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=3.820 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ2 " only 1.43 A apart NBONDS: found 672046 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.136 grad(E)=1.676 E(BOND)=624.553 E(ANGL)=158.250 | | E(DIHE)=1624.973 E(IMPR)=44.530 E(VDW )=1521.642 E(ELEC)=-20865.283 | | E(HARM)=0.000 E(CDIH)=0.361 E(NOE )=3.838 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16887.378 grad(E)=1.103 E(BOND)=624.207 E(ANGL)=158.244 | | E(DIHE)=1624.984 E(IMPR)=44.011 E(VDW )=1520.893 E(ELEC)=-20863.907 | | E(HARM)=0.000 E(CDIH)=0.357 E(NOE )=3.832 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.919 grad(E)=0.751 E(BOND)=624.498 E(ANGL)=157.963 | | E(DIHE)=1624.992 E(IMPR)=43.842 E(VDW )=1522.566 E(ELEC)=-20866.984 | | E(HARM)=0.000 E(CDIH)=0.364 E(NOE )=3.840 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16889.075 grad(E)=0.967 E(BOND)=624.767 E(ANGL)=158.000 | | E(DIHE)=1624.997 E(IMPR)=43.965 E(VDW )=1523.311 E(ELEC)=-20868.327 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16890.716 grad(E)=0.860 E(BOND)=625.264 E(ANGL)=157.639 | | E(DIHE)=1625.060 E(IMPR)=43.898 E(VDW )=1525.319 E(ELEC)=-20872.101 | | E(HARM)=0.000 E(CDIH)=0.362 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16890.837 grad(E)=1.113 E(BOND)=625.564 E(ANGL)=157.647 | | E(DIHE)=1625.084 E(IMPR)=44.061 E(VDW )=1526.045 E(ELEC)=-20873.442 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16891.839 grad(E)=1.593 E(BOND)=626.568 E(ANGL)=157.719 | | E(DIHE)=1625.117 E(IMPR)=44.619 E(VDW )=1528.881 E(ELEC)=-20878.928 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=3.836 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16892.067 grad(E)=1.063 E(BOND)=626.181 E(ANGL)=157.601 | | E(DIHE)=1625.106 E(IMPR)=44.113 E(VDW )=1528.017 E(ELEC)=-20877.276 | | E(HARM)=0.000 E(CDIH)=0.353 E(NOE )=3.838 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-16893.504 grad(E)=0.761 E(BOND)=626.299 E(ANGL)=157.586 | | E(DIHE)=1625.105 E(IMPR)=44.025 E(VDW )=1529.888 E(ELEC)=-20880.586 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=3.828 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.622 grad(E)=0.969 E(BOND)=626.460 E(ANGL)=157.708 | | E(DIHE)=1625.106 E(IMPR)=44.164 E(VDW )=1530.610 E(ELEC)=-20881.845 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=3.824 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16894.848 grad(E)=1.156 E(BOND)=626.361 E(ANGL)=157.593 | | E(DIHE)=1625.181 E(IMPR)=44.257 E(VDW )=1532.811 E(ELEC)=-20885.213 | | E(HARM)=0.000 E(CDIH)=0.359 E(NOE )=3.802 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16894.851 grad(E)=1.101 E(BOND)=626.354 E(ANGL)=157.587 | | E(DIHE)=1625.177 E(IMPR)=44.218 E(VDW )=1532.708 E(ELEC)=-20885.057 | | E(HARM)=0.000 E(CDIH)=0.359 E(NOE )=3.803 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.103 grad(E)=0.978 E(BOND)=626.228 E(ANGL)=157.379 | | E(DIHE)=1625.181 E(IMPR)=44.274 E(VDW )=1534.775 E(ELEC)=-20888.082 | | E(HARM)=0.000 E(CDIH)=0.364 E(NOE )=3.778 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16896.103 grad(E)=0.995 E(BOND)=626.230 E(ANGL)=157.380 | | E(DIHE)=1625.182 E(IMPR)=44.288 E(VDW )=1534.813 E(ELEC)=-20888.137 | | E(HARM)=0.000 E(CDIH)=0.364 E(NOE )=3.777 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-16897.306 grad(E)=0.900 E(BOND)=625.854 E(ANGL)=157.219 | | E(DIHE)=1625.214 E(IMPR)=44.259 E(VDW )=1536.440 E(ELEC)=-20890.412 | | E(HARM)=0.000 E(CDIH)=0.359 E(NOE )=3.761 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16897.344 grad(E)=1.069 E(BOND)=625.818 E(ANGL)=157.237 | | E(DIHE)=1625.222 E(IMPR)=44.369 E(VDW )=1536.785 E(ELEC)=-20890.890 | | E(HARM)=0.000 E(CDIH)=0.358 E(NOE )=3.758 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16898.522 grad(E)=1.075 E(BOND)=625.428 E(ANGL)=157.375 | | E(DIHE)=1625.348 E(IMPR)=44.152 E(VDW )=1538.755 E(ELEC)=-20893.676 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.747 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16898.525 grad(E)=1.022 E(BOND)=625.436 E(ANGL)=157.356 | | E(DIHE)=1625.342 E(IMPR)=44.127 E(VDW )=1538.660 E(ELEC)=-20893.543 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.748 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-16900.000 grad(E)=0.763 E(BOND)=624.947 E(ANGL)=157.476 | | E(DIHE)=1625.382 E(IMPR)=43.980 E(VDW )=1540.381 E(ELEC)=-20896.258 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=3.752 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16900.220 grad(E)=1.045 E(BOND)=624.829 E(ANGL)=157.720 | | E(DIHE)=1625.406 E(IMPR)=44.159 E(VDW )=1541.366 E(ELEC)=-20897.790 | | E(HARM)=0.000 E(CDIH)=0.335 E(NOE )=3.756 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16901.653 grad(E)=1.416 E(BOND)=624.466 E(ANGL)=158.006 | | E(DIHE)=1625.405 E(IMPR)=44.464 E(VDW )=1544.188 E(ELEC)=-20902.284 | | E(HARM)=0.000 E(CDIH)=0.317 E(NOE )=3.786 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16901.688 grad(E)=1.219 E(BOND)=624.465 E(ANGL)=157.913 | | E(DIHE)=1625.405 E(IMPR)=44.304 E(VDW )=1543.805 E(ELEC)=-20901.682 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=3.782 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-16902.959 grad(E)=1.125 E(BOND)=624.588 E(ANGL)=158.085 | | E(DIHE)=1625.386 E(IMPR)=44.228 E(VDW )=1546.266 E(ELEC)=-20905.633 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.812 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16902.982 grad(E)=0.983 E(BOND)=624.541 E(ANGL)=158.028 | | E(DIHE)=1625.388 E(IMPR)=44.136 E(VDW )=1545.973 E(ELEC)=-20905.166 | | E(HARM)=0.000 E(CDIH)=0.310 E(NOE )=3.809 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-16904.290 grad(E)=0.685 E(BOND)=624.326 E(ANGL)=157.913 | | E(DIHE)=1625.366 E(IMPR)=43.923 E(VDW )=1547.321 E(ELEC)=-20907.279 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=3.829 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16904.838 grad(E)=0.941 E(BOND)=624.384 E(ANGL)=158.127 | | E(DIHE)=1625.345 E(IMPR)=43.987 E(VDW )=1548.950 E(ELEC)=-20909.796 | | E(HARM)=0.000 E(CDIH)=0.313 E(NOE )=3.854 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16906.667 grad(E)=0.907 E(BOND)=624.445 E(ANGL)=158.211 | | E(DIHE)=1625.444 E(IMPR)=43.803 E(VDW )=1551.596 E(ELEC)=-20914.370 | | E(HARM)=0.000 E(CDIH)=0.322 E(NOE )=3.880 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16906.679 grad(E)=0.983 E(BOND)=624.497 E(ANGL)=158.274 | | E(DIHE)=1625.453 E(IMPR)=43.830 E(VDW )=1551.832 E(ELEC)=-20914.772 | | E(HARM)=0.000 E(CDIH)=0.323 E(NOE )=3.883 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16908.168 grad(E)=1.511 E(BOND)=625.501 E(ANGL)=157.991 | | E(DIHE)=1625.479 E(IMPR)=44.227 E(VDW )=1554.780 E(ELEC)=-20920.352 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=3.900 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.225 grad(E)=1.259 E(BOND)=625.274 E(ANGL)=157.967 | | E(DIHE)=1625.474 E(IMPR)=44.008 E(VDW )=1554.300 E(ELEC)=-20919.454 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.897 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-16909.738 grad(E)=1.132 E(BOND)=626.579 E(ANGL)=157.721 | | E(DIHE)=1625.499 E(IMPR)=43.886 E(VDW )=1556.847 E(ELEC)=-20924.470 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=3.907 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16909.739 grad(E)=1.108 E(BOND)=626.546 E(ANGL)=157.720 | | E(DIHE)=1625.499 E(IMPR)=43.870 E(VDW )=1556.795 E(ELEC)=-20924.367 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=3.907 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-16911.285 grad(E)=0.856 E(BOND)=627.309 E(ANGL)=157.635 | | E(DIHE)=1625.517 E(IMPR)=43.780 E(VDW )=1558.645 E(ELEC)=-20928.368 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=3.910 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16911.456 grad(E)=1.141 E(BOND)=627.800 E(ANGL)=157.754 | | E(DIHE)=1625.527 E(IMPR)=43.974 E(VDW )=1559.512 E(ELEC)=-20930.218 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.451 grad(E)=1.601 E(BOND)=628.953 E(ANGL)=158.209 | | E(DIHE)=1625.528 E(IMPR)=44.382 E(VDW )=1562.199 E(ELEC)=-20935.917 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16912.665 grad(E)=1.076 E(BOND)=628.531 E(ANGL)=157.988 | | E(DIHE)=1625.527 E(IMPR)=43.927 E(VDW )=1561.395 E(ELEC)=-20934.228 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-16914.117 grad(E)=0.813 E(BOND)=628.954 E(ANGL)=157.911 | | E(DIHE)=1625.557 E(IMPR)=43.700 E(VDW )=1562.998 E(ELEC)=-20937.425 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.906 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16914.324 grad(E)=1.111 E(BOND)=629.338 E(ANGL)=158.041 | | E(DIHE)=1625.577 E(IMPR)=43.823 E(VDW )=1563.887 E(ELEC)=-20939.176 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.903 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16915.491 grad(E)=1.494 E(BOND)=629.928 E(ANGL)=157.713 | | E(DIHE)=1625.666 E(IMPR)=44.055 E(VDW )=1566.347 E(ELEC)=-20943.390 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=3.908 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.603 grad(E)=1.124 E(BOND)=629.733 E(ANGL)=157.724 | | E(DIHE)=1625.645 E(IMPR)=43.753 E(VDW )=1565.777 E(ELEC)=-20942.424 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=3.906 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-16917.239 grad(E)=0.764 E(BOND)=629.759 E(ANGL)=157.246 | | E(DIHE)=1625.693 E(IMPR)=43.499 E(VDW )=1567.696 E(ELEC)=-20945.335 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=3.919 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16917.377 grad(E)=0.965 E(BOND)=629.909 E(ANGL)=157.219 | | E(DIHE)=1625.714 E(IMPR)=43.586 E(VDW )=1568.449 E(ELEC)=-20946.462 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=3.925 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16919.094 grad(E)=0.748 E(BOND)=629.244 E(ANGL)=157.186 | | E(DIHE)=1625.691 E(IMPR)=43.407 E(VDW )=1570.449 E(ELEC)=-20949.303 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=3.947 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.280 grad(E)=0.996 E(BOND)=629.133 E(ANGL)=157.388 | | E(DIHE)=1625.684 E(IMPR)=43.496 E(VDW )=1571.377 E(ELEC)=-20950.602 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=3.958 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16920.473 grad(E)=1.685 E(BOND)=628.193 E(ANGL)=157.655 | | E(DIHE)=1625.675 E(IMPR)=44.022 E(VDW )=1574.422 E(ELEC)=-20954.716 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.002 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16920.666 grad(E)=1.197 E(BOND)=628.338 E(ANGL)=157.457 | | E(DIHE)=1625.676 E(IMPR)=43.608 E(VDW )=1573.585 E(ELEC)=-20953.596 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=3.990 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-16922.164 grad(E)=0.933 E(BOND)=628.003 E(ANGL)=157.457 | | E(DIHE)=1625.693 E(IMPR)=43.405 E(VDW )=1575.800 E(ELEC)=-20956.814 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.174 grad(E)=1.009 E(BOND)=628.003 E(ANGL)=157.490 | | E(DIHE)=1625.695 E(IMPR)=43.444 E(VDW )=1575.997 E(ELEC)=-20957.097 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=4.022 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.747 grad(E)=0.749 E(BOND)=627.418 E(ANGL)=157.381 | | E(DIHE)=1625.635 E(IMPR)=43.326 E(VDW )=1577.633 E(ELEC)=-20959.465 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.049 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16924.177 grad(E)=1.090 E(BOND)=627.199 E(ANGL)=157.603 | | E(DIHE)=1625.590 E(IMPR)=43.519 E(VDW )=1579.075 E(ELEC)=-20961.518 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=4.074 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.108 grad(E)=1.980 E(BOND)=626.555 E(ANGL)=157.608 | | E(DIHE)=1625.636 E(IMPR)=44.323 E(VDW )=1581.906 E(ELEC)=-20965.532 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.121 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16925.482 grad(E)=1.233 E(BOND)=626.658 E(ANGL)=157.485 | | E(DIHE)=1625.619 E(IMPR)=43.600 E(VDW )=1580.904 E(ELEC)=-20964.129 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=4.104 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.911 grad(E)=0.884 E(BOND)=626.333 E(ANGL)=157.369 | | E(DIHE)=1625.691 E(IMPR)=43.370 E(VDW )=1582.629 E(ELEC)=-20966.703 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=4.132 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16926.925 grad(E)=0.969 E(BOND)=626.330 E(ANGL)=157.390 | | E(DIHE)=1625.699 E(IMPR)=43.416 E(VDW )=1582.814 E(ELEC)=-20966.975 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.135 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-16928.214 grad(E)=0.716 E(BOND)=626.263 E(ANGL)=157.105 | | E(DIHE)=1625.655 E(IMPR)=43.366 E(VDW )=1583.992 E(ELEC)=-20969.009 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.146 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16928.540 grad(E)=1.031 E(BOND)=626.413 E(ANGL)=157.104 | | E(DIHE)=1625.623 E(IMPR)=43.596 E(VDW )=1584.970 E(ELEC)=-20970.668 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.156 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.462 grad(E)=1.675 E(BOND)=627.113 E(ANGL)=157.201 | | E(DIHE)=1625.580 E(IMPR)=44.095 E(VDW )=1587.084 E(ELEC)=-20974.968 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.157 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16929.670 grad(E)=1.130 E(BOND)=626.827 E(ANGL)=157.092 | | E(DIHE)=1625.592 E(IMPR)=43.625 E(VDW )=1586.441 E(ELEC)=-20973.676 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.156 | ------------------------------------------------------------------------------- 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 5715 SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5715 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_14.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_14_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_14.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_14.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5679 exclusions and 4748 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-473.454 grad(E)=2.403 E(BOND)=71.525 E(ANGL)=112.295 | | E(DIHE)=541.864 E(IMPR)=43.625 E(VDW )=-533.991 E(ELEC)=-713.200 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.156 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-473.454 grad(E)=2.403 E(BOND)=71.525 E(ANGL)=112.295 | | E(DIHE)=541.864 E(IMPR)=43.625 E(VDW )=-533.991 E(ELEC)=-713.200 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=4.156 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.518827E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 53.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 148 overall scale = 200.0000 Number of dihedral angle restraints= 148 Number of violations greater than 0.000: 10 RMS deviation= 0.174 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.174064 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 10.0000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.616153E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.466 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.465944 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 14 RMS deviation= 1.073 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07291 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1000 RMS deviation= 42.010 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.0102 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5715 atoms have been selected out of 5715 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1857 atoms have been selected out of 5715 ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_14.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_14_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3858 atoms have been selected out of 5715 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 = 14857904 current use = 0 bytes HEAP: maximum overhead = 3504 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14857904 bytes Maximum dynamic memory overhead: 3504 bytes Program started at: 14:15:41 on 22-Jan-2010 Program stopped at: 14:19:44 on 22-Jan-2010 CPU time used: 242.0972 seconds ============================================================