============================================================ | | | 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 = 728486795 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.728487E+09 (real) CNSsolve>evaluate ($count = 16 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 16.0000 (real) CNSsolve>evaluate ($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 14:15:21 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 7.927 -6.694 -6.568 1.00 42.33 COOR>ATOM 2 CB MET 1 8.678 -5.589 -4.897 1.00 22.42 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 10.321000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -38.334000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 21.428000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -20.375000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 0.667000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -47.363000 CNSsolve>evaluate ($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 $XTRANS set to -58.1620 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -39.3060 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2030 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.3470 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2505(MAXA= 200000) NBOND= 2316(MAXB= 200000) -> NTHETA= 3612(MAXT= 400000) NGRP= 334(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2505 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2505 COOR: using atom subset. COOR: translation vector =( -39.306000 -21.347000 -48.335000 ) COOR: selected 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 $thickness) SELRPN: 210 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1875(MAXA= 200000) NBOND= 1896(MAXB= 200000) -> NTHETA= 3402(MAXT= 400000) NGRP= 124(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 1875 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2523(MAXA= 200000) NBOND= 2328(MAXB= 200000) -> NTHETA= 3618(MAXT= 400000) NGRP= 340(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2523 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2523 COOR: using atom subset. COOR: translation vector =( -39.306000 -21.347000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2523 CNSsolve> ! all new water 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 2523 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2523 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 204 atoms have been selected out of 2523 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 2523 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1911(MAXA= 200000) NBOND= 1920(MAXB= 200000) -> NTHETA= 3414(MAXT= 400000) NGRP= 136(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 1911 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2559(MAXA= 200000) NBOND= 2352(MAXB= 200000) -> NTHETA= 3630(MAXT= 400000) NGRP= 352(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2559 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2559 COOR: using atom subset. COOR: translation vector =( -39.306000 -21.347000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2559 CNSsolve> ! all new water 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 2559 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2559 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 2559 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 2559 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1959(MAXA= 200000) NBOND= 1952(MAXB= 200000) -> NTHETA= 3430(MAXT= 400000) NGRP= 152(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 1959 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2607(MAXA= 200000) NBOND= 2384(MAXB= 200000) -> NTHETA= 3646(MAXT= 400000) NGRP= 368(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2607 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2607 COOR: using atom subset. COOR: translation vector =( -39.306000 -21.347000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2607 CNSsolve> ! all new water 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 2607 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2607 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2607 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2607 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1959(MAXA= 200000) NBOND= 1952(MAXB= 200000) -> NTHETA= 3430(MAXT= 400000) NGRP= 152(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 1959 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -2.49100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2607(MAXA= 200000) NBOND= 2384(MAXB= 200000) -> NTHETA= 3646(MAXT= 400000) NGRP= 368(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2607 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2607 COOR: using atom subset. COOR: translation vector =( -39.306000 -2.491000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2607 CNSsolve> ! all new water 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 2607 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2607 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 2607 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 2607 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2004(MAXA= 200000) NBOND= 1982(MAXB= 200000) -> NTHETA= 3445(MAXT= 400000) NGRP= 167(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 2004 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2652(MAXA= 200000) NBOND= 2414(MAXB= 200000) -> NTHETA= 3661(MAXT= 400000) NGRP= 383(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2652 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2652 COOR: using atom subset. COOR: translation vector =( -39.306000 -2.491000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2652 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 66 atoms have been selected out of 2652 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2652 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 79 atoms have been selected out of 2652 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 2652 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2217(MAXA= 200000) NBOND= 2124(MAXB= 200000) -> NTHETA= 3516(MAXT= 400000) NGRP= 238(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 2217 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2865 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2865 COOR: using atom subset. COOR: translation vector =( -39.306000 -2.491000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 45 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 103 atoms have been selected out of 2865 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 2865 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2421(MAXA= 200000) NBOND= 2260(MAXB= 200000) -> NTHETA= 3584(MAXT= 400000) NGRP= 306(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 2421 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3069(MAXA= 200000) NBOND= 2692(MAXB= 200000) -> NTHETA= 3800(MAXT= 400000) NGRP= 522(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3069 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3069 COOR: using atom subset. COOR: translation vector =( -39.306000 -2.491000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3069 CNSsolve> ! all new water 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 3069 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3069 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 3069 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 3069 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2433(MAXA= 200000) NBOND= 2268(MAXB= 200000) -> NTHETA= 3588(MAXT= 400000) NGRP= 310(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 2433 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.3650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -39.306000 16.365000 -48.335000 ) COOR: selected 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: 1 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 $thickness) SELRPN: 205 atoms have been selected out of 3081 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 3081 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2463(MAXA= 200000) NBOND= 2288(MAXB= 200000) -> NTHETA= 3598(MAXT= 400000) NGRP= 320(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 2463 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3111(MAXA= 200000) NBOND= 2720(MAXB= 200000) -> NTHETA= 3814(MAXT= 400000) NGRP= 536(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3111 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3111 COOR: using atom subset. COOR: translation vector =( -39.306000 16.365000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3111 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 3111 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3111 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 78 atoms have been selected out of 3111 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 3111 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2670(MAXA= 200000) NBOND= 2426(MAXB= 200000) -> NTHETA= 3667(MAXT= 400000) NGRP= 389(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 2670 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3318(MAXA= 200000) NBOND= 2858(MAXB= 200000) -> NTHETA= 3883(MAXT= 400000) NGRP= 605(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3318 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3318 COOR: using atom subset. COOR: translation vector =( -39.306000 16.365000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3318 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 20 atoms have been selected out of 3318 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3318 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 151 atoms have been selected out of 3318 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 3318 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2805(MAXA= 200000) NBOND= 2516(MAXB= 200000) -> NTHETA= 3712(MAXT= 400000) NGRP= 434(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 2805 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3453(MAXA= 200000) NBOND= 2948(MAXB= 200000) -> NTHETA= 3928(MAXT= 400000) NGRP= 650(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3453 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3453 COOR: using atom subset. COOR: translation vector =( -39.306000 16.365000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3453 CNSsolve> ! all new water 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 3453 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3453 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3453 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3453 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2805(MAXA= 200000) NBOND= 2516(MAXB= 200000) -> NTHETA= 3712(MAXT= 400000) NGRP= 434(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2805 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 35.2210 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3453(MAXA= 200000) NBOND= 2948(MAXB= 200000) -> NTHETA= 3928(MAXT= 400000) NGRP= 650(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3453 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3453 COOR: using atom subset. COOR: translation vector =( -39.306000 35.221000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3453 CNSsolve> ! all new water 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 3453 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3453 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3453 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3453 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2805(MAXA= 200000) NBOND= 2516(MAXB= 200000) -> NTHETA= 3712(MAXT= 400000) NGRP= 434(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2805 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3453(MAXA= 200000) NBOND= 2948(MAXB= 200000) -> NTHETA= 3928(MAXT= 400000) NGRP= 650(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3453 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3453 COOR: using atom subset. COOR: translation vector =( -39.306000 35.221000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3453 CNSsolve> ! all new water 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 3453 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3453 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 3453 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 3453 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2814(MAXA= 200000) NBOND= 2522(MAXB= 200000) -> NTHETA= 3715(MAXT= 400000) NGRP= 437(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 2814 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3462(MAXA= 200000) NBOND= 2954(MAXB= 200000) -> NTHETA= 3931(MAXT= 400000) NGRP= 653(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3462 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3462 COOR: using atom subset. COOR: translation vector =( -39.306000 35.221000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3462 CNSsolve> ! all new water 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 3462 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3462 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3462 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3462 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2817(MAXA= 200000) NBOND= 2524(MAXB= 200000) -> NTHETA= 3716(MAXT= 400000) NGRP= 438(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -39.306000 35.221000 8.233000 ) COOR: selected 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 "W144" (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 < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($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 $XTRANS set to -20.4500 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2030 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.3470 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( -20.450000 -21.347000 -48.335000 ) COOR: selected 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: 26 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 $thickness) SELRPN: 124 atoms have been selected out of 3465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 3465 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3015(MAXA= 200000) NBOND= 2656(MAXB= 200000) -> NTHETA= 3782(MAXT= 400000) NGRP= 504(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 3015 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3663(MAXA= 200000) NBOND= 3088(MAXB= 200000) -> NTHETA= 3998(MAXT= 400000) NGRP= 720(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3663 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3663 COOR: using atom subset. COOR: translation vector =( -20.450000 -21.347000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3663 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3663 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3663 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 3663 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 3663 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3162(MAXA= 200000) NBOND= 2754(MAXB= 200000) -> NTHETA= 3831(MAXT= 400000) NGRP= 553(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 3162 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3810(MAXA= 200000) NBOND= 3186(MAXB= 200000) -> NTHETA= 4047(MAXT= 400000) NGRP= 769(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3810 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3810 COOR: using atom subset. COOR: translation vector =( -20.450000 -21.347000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3810 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 44 atoms have been selected out of 3810 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3810 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 122 atoms have been selected out of 3810 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 3810 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3312(MAXA= 200000) NBOND= 2854(MAXB= 200000) -> NTHETA= 3881(MAXT= 400000) NGRP= 603(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 3312 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3960(MAXA= 200000) NBOND= 3286(MAXB= 200000) -> NTHETA= 4097(MAXT= 400000) NGRP= 819(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3960 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3960 COOR: using atom subset. COOR: translation vector =( -20.450000 -21.347000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3960 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3960 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3960 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 186 atoms have been selected out of 3960 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 3960 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3384(MAXA= 200000) NBOND= 2902(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 627(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 3384 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -2.49100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4032(MAXA= 200000) NBOND= 3334(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 843(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4032 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4032 COOR: using atom subset. COOR: translation vector =( -20.450000 -2.491000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4032 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 63 atoms have been selected out of 4032 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4032 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 88 atoms have been selected out of 4032 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 4032 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3579(MAXA= 200000) NBOND= 3032(MAXB= 200000) -> NTHETA= 3970(MAXT= 400000) NGRP= 692(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 3579 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4227(MAXA= 200000) NBOND= 3464(MAXB= 200000) -> NTHETA= 4186(MAXT= 400000) NGRP= 908(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4227 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4227 COOR: using atom subset. COOR: translation vector =( -20.450000 -2.491000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4227 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 164 atoms have been selected out of 4227 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4227 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4227 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 4227 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3729(MAXA= 200000) NBOND= 3132(MAXB= 200000) -> NTHETA= 4020(MAXT= 400000) NGRP= 742(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 3729 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4377(MAXA= 200000) NBOND= 3564(MAXB= 200000) -> NTHETA= 4236(MAXT= 400000) NGRP= 958(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4377 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4377 COOR: using atom subset. COOR: translation vector =( -20.450000 -2.491000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4377 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 198 atoms have been selected out of 4377 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4377 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4377 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 4377 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3783(MAXA= 200000) NBOND= 3168(MAXB= 200000) -> NTHETA= 4038(MAXT= 400000) NGRP= 760(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 3783 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4431(MAXA= 200000) NBOND= 3600(MAXB= 200000) -> NTHETA= 4254(MAXT= 400000) NGRP= 976(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4431 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4431 COOR: using atom subset. COOR: translation vector =( -20.450000 -2.491000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4431 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 13 atoms have been selected out of 4431 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4431 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 145 atoms have been selected out of 4431 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4431 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3957(MAXA= 200000) NBOND= 3284(MAXB= 200000) -> NTHETA= 4096(MAXT= 400000) NGRP= 818(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3957 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.3650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4605(MAXA= 200000) NBOND= 3716(MAXB= 200000) -> NTHETA= 4312(MAXT= 400000) NGRP= 1034(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4605 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4605 COOR: using atom subset. COOR: translation vector =( -20.450000 16.365000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4605 CNSsolve> ! all new water 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 4605 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4605 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 194 atoms have been selected out of 4605 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 4605 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4014(MAXA= 200000) NBOND= 3322(MAXB= 200000) -> NTHETA= 4115(MAXT= 400000) NGRP= 837(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 4014 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4662(MAXA= 200000) NBOND= 3754(MAXB= 200000) -> NTHETA= 4331(MAXT= 400000) NGRP= 1053(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4662 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4662 COOR: using atom subset. COOR: translation vector =( -20.450000 16.365000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4662 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 111 atoms have been selected out of 4662 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4662 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 42 atoms have been selected out of 4662 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4662 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3448(MAXB= 200000) -> NTHETA= 4178(MAXT= 400000) NGRP= 900(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4851(MAXA= 200000) NBOND= 3880(MAXB= 200000) -> NTHETA= 4394(MAXT= 400000) NGRP= 1116(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( -20.450000 16.365000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4851 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 53 atoms have been selected out of 4851 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 96 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4404(MAXA= 200000) NBOND= 3582(MAXB= 200000) -> NTHETA= 4245(MAXT= 400000) NGRP= 967(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 4404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5052(MAXA= 200000) NBOND= 4014(MAXB= 200000) -> NTHETA= 4461(MAXT= 400000) NGRP= 1183(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5052 COOR: using atom subset. COOR: translation vector =( -20.450000 16.365000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5052 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4404(MAXA= 200000) NBOND= 3582(MAXB= 200000) -> NTHETA= 4245(MAXT= 400000) NGRP= 967(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 35.2210 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5052(MAXA= 200000) NBOND= 4014(MAXB= 200000) -> NTHETA= 4461(MAXT= 400000) NGRP= 1183(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5052 COOR: using atom subset. COOR: translation vector =( -20.450000 35.221000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5052 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4404(MAXA= 200000) NBOND= 3582(MAXB= 200000) -> NTHETA= 4245(MAXT= 400000) NGRP= 967(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5052(MAXA= 200000) NBOND= 4014(MAXB= 200000) -> NTHETA= 4461(MAXT= 400000) NGRP= 1183(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5052 COOR: using atom subset. COOR: translation vector =( -20.450000 35.221000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5052 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4413(MAXA= 200000) NBOND= 3588(MAXB= 200000) -> NTHETA= 4248(MAXT= 400000) NGRP= 970(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 4413 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5061(MAXA= 200000) NBOND= 4020(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 1186(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5061 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5061 COOR: using atom subset. COOR: translation vector =( -20.450000 35.221000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5061 CNSsolve> ! all new water 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 5061 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5061 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5061 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5061 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4413(MAXA= 200000) NBOND= 3588(MAXB= 200000) -> NTHETA= 4248(MAXT= 400000) NGRP= 970(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4413 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5061(MAXA= 200000) NBOND= 4020(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 1186(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5061 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5061 COOR: using atom subset. COOR: translation vector =( -20.450000 35.221000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5061 CNSsolve> ! all new water 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 5061 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5061 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5061 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5061 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4413(MAXA= 200000) NBOND= 3588(MAXB= 200000) -> NTHETA= 4248(MAXT= 400000) NGRP= 970(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4413 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -1.59400 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2030 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.3470 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5061(MAXA= 200000) NBOND= 4020(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 1186(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5061 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5061 COOR: using atom subset. COOR: translation vector =( -1.594000 -21.347000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5061 CNSsolve> ! all new water 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 5061 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5061 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5061 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5061 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4419(MAXA= 200000) NBOND= 3592(MAXB= 200000) -> NTHETA= 4250(MAXT= 400000) NGRP= 972(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 4419 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5067(MAXA= 200000) NBOND= 4024(MAXB= 200000) -> NTHETA= 4466(MAXT= 400000) NGRP= 1188(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5067 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5067 COOR: using atom subset. COOR: translation vector =( -1.594000 -21.347000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5067 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 5067 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5067 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 5067 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 5067 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4503(MAXA= 200000) NBOND= 3648(MAXB= 200000) -> NTHETA= 4278(MAXT= 400000) NGRP= 1000(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 4503 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5151(MAXA= 200000) NBOND= 4080(MAXB= 200000) -> NTHETA= 4494(MAXT= 400000) NGRP= 1216(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5151 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5151 COOR: using atom subset. COOR: translation vector =( -1.594000 -21.347000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5151 CNSsolve> ! all new water 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 5151 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5151 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 140 atoms have been selected out of 5151 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 5151 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3764(MAXB= 200000) -> NTHETA= 4336(MAXT= 400000) NGRP= 1058(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5325(MAXA= 200000) NBOND= 4196(MAXB= 200000) -> NTHETA= 4552(MAXT= 400000) NGRP= 1274(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( -1.594000 -21.347000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4728(MAXA= 200000) NBOND= 3798(MAXB= 200000) -> NTHETA= 4353(MAXT= 400000) NGRP= 1075(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 4728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -2.49100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5376(MAXA= 200000) NBOND= 4230(MAXB= 200000) -> NTHETA= 4569(MAXT= 400000) NGRP= 1291(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5376 COOR: using atom subset. COOR: translation vector =( -1.594000 -2.491000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5376 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 5376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 187 atoms have been selected out of 5376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 5376 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4803(MAXA= 200000) NBOND= 3848(MAXB= 200000) -> NTHETA= 4378(MAXT= 400000) NGRP= 1100(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 4803 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5451(MAXA= 200000) NBOND= 4280(MAXB= 200000) -> NTHETA= 4594(MAXT= 400000) NGRP= 1316(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5451 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5451 COOR: using atom subset. COOR: translation vector =( -1.594000 -2.491000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5451 CNSsolve> ! all new water 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 5451 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5451 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 119 atoms have been selected out of 5451 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 5451 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5013(MAXA= 200000) NBOND= 3988(MAXB= 200000) -> NTHETA= 4448(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 5013 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5661 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5661 COOR: using atom subset. COOR: translation vector =( -1.594000 -2.491000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5661 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 97 atoms have been selected out of 5661 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 43 atoms have been selected out of 5661 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 420 atoms have been selected out of 5661 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5241(MAXA= 200000) NBOND= 4140(MAXB= 200000) -> NTHETA= 4524(MAXT= 400000) NGRP= 1246(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 228 atoms have been selected out of 5241 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5889(MAXA= 200000) NBOND= 4572(MAXB= 200000) -> NTHETA= 4740(MAXT= 400000) NGRP= 1462(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5889 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5889 COOR: using atom subset. COOR: translation vector =( -1.594000 -2.491000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5889 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 5889 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5889 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 5889 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 5889 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5358(MAXA= 200000) NBOND= 4218(MAXB= 200000) -> NTHETA= 4563(MAXT= 400000) NGRP= 1285(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 5358 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.3650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6006(MAXA= 200000) NBOND= 4650(MAXB= 200000) -> NTHETA= 4779(MAXT= 400000) NGRP= 1501(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6006 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6006 COOR: using atom subset. COOR: translation vector =( -1.594000 16.365000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6006 CNSsolve> ! all new water 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 6006 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6006 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 6006 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 6006 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5376(MAXA= 200000) NBOND= 4230(MAXB= 200000) -> NTHETA= 4569(MAXT= 400000) NGRP= 1291(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 5376 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6024(MAXA= 200000) NBOND= 4662(MAXB= 200000) -> NTHETA= 4785(MAXT= 400000) NGRP= 1507(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6024 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6024 COOR: using atom subset. COOR: translation vector =( -1.594000 16.365000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6024 CNSsolve> ! all new water 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 6024 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6024 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 189 atoms have been selected out of 6024 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 6024 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5451(MAXA= 200000) NBOND= 4280(MAXB= 200000) -> NTHETA= 4594(MAXT= 400000) NGRP= 1316(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 5451 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6099(MAXA= 200000) NBOND= 4712(MAXB= 200000) -> NTHETA= 4810(MAXT= 400000) NGRP= 1532(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6099 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6099 COOR: using atom subset. COOR: translation vector =( -1.594000 16.365000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6099 CNSsolve> ! all new water 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 6099 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6099 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 197 atoms have been selected out of 6099 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6099 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( -1.594000 16.365000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 35.2210 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( -1.594000 35.221000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( -1.594000 35.221000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( -1.594000 35.221000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( -1.594000 35.221000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.2620 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.2030 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.3470 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( 17.262000 -21.347000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5502(MAXA= 200000) NBOND= 4314(MAXB= 200000) -> NTHETA= 4611(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5502 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6150(MAXA= 200000) NBOND= 4746(MAXB= 200000) -> NTHETA= 4827(MAXT= 400000) NGRP= 1549(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6150 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6150 COOR: using atom subset. COOR: translation vector =( 17.262000 -21.347000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6150 CNSsolve> ! all new water 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 6150 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6150 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6150 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6150 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5505(MAXA= 200000) NBOND= 4316(MAXB= 200000) -> NTHETA= 4612(MAXT= 400000) NGRP= 1334(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5505 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6153(MAXA= 200000) NBOND= 4748(MAXB= 200000) -> NTHETA= 4828(MAXT= 400000) NGRP= 1550(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6153 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6153 COOR: using atom subset. COOR: translation vector =( 17.262000 -21.347000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6153 CNSsolve> ! all new water 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 6153 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6153 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6153 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6153 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5517(MAXA= 200000) NBOND= 4324(MAXB= 200000) -> NTHETA= 4616(MAXT= 400000) NGRP= 1338(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5517 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( 17.262000 -21.347000 8.233000 ) COOR: selected 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 6165 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6165 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5517(MAXA= 200000) NBOND= 4324(MAXB= 200000) -> NTHETA= 4616(MAXT= 400000) NGRP= 1338(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5517 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -2.49100 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( 17.262000 -2.491000 -48.335000 ) COOR: selected 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 6165 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6165 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5517(MAXA= 200000) NBOND= 4324(MAXB= 200000) -> NTHETA= 4616(MAXT= 400000) NGRP= 1338(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5517 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( 17.262000 -2.491000 -29.479000 ) COOR: selected 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 6165 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6165 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5517(MAXA= 200000) NBOND= 4324(MAXB= 200000) -> NTHETA= 4616(MAXT= 400000) NGRP= 1338(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5517 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 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 =( 17.262000 -2.491000 -10.623000 ) COOR: selected 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: 9 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 $thickness) SELRPN: 178 atoms have been selected out of 6165 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 6165 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5604(MAXA= 200000) NBOND= 4382(MAXB= 200000) -> NTHETA= 4645(MAXT= 400000) NGRP= 1367(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 5604 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6252(MAXA= 200000) NBOND= 4814(MAXB= 200000) -> NTHETA= 4861(MAXT= 400000) NGRP= 1583(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6252 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6252 COOR: using atom subset. COOR: translation vector =( 17.262000 -2.491000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6252 CNSsolve> ! all new water 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 6252 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6252 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 194 atoms have been selected out of 6252 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 6252 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.3650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 16.365000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 16.365000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 16.365000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 16.365000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 35.2210 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -67.1910 (real) CNSsolve> while ($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 $ZTRANS set to -48.3350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 35.221000 -48.335000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -29.4790 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 35.221000 -29.479000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -10.6230 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 35.221000 -10.623000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 8.23300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6309(MAXA= 200000) NBOND= 4852(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1602(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6309 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6309 COOR: using atom subset. COOR: translation vector =( 17.262000 35.221000 8.233000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> ! all new water 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 6309 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6309 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6309 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6309 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5661 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5661 atoms have been selected out of 5661 CNSsolve>show min (store1) (segid w*) SELRPN: 3804 atoms have been selected out of 5661 SHOW: minimum of selected elements = 1858.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3804 atoms have been selected out of 5661 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3804 atoms have been selected out of 5661 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3804 atoms have been selected out of 5661 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5661 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5661(MAXA= 200000) NBOND= 4420(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1386(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1857 atoms have been selected out of 5661 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_16_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB_w/resa_16_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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 6 atoms have been selected out of 5661 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 5661 SELRPN: 6 atoms have been selected out of 5661 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 5661 SELRPN: 6 atoms have been selected out of 5661 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 5661 SELRPN: 6 atoms have been selected out of 5661 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 5661 SELRPN: 6 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 3 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 2 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 9 and name C ) (resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 10 and name N ) (resid 10 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 10 and name C ) (resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 11 and name N ) (resid 11 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 24 and name C ) (resid 25 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 25 and name N ) (resid 25 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 25 and name C ) (resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 26 and name N ) (resid 26 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 26 and name C ) (resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 27 and name N ) (resid 27 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 32 and name C ) (resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 33 and name N ) (resid 33 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 33 and name C ) (resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 34 and name N ) (resid 34 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 47 and name C ) (resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 48 and name N ) (resid 48 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 58 and name C ) (resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 59 and name N ) (resid 59 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 59 and name C ) (resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 60 and name N ) (resid 60 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5661 SELRPN: 1 atoms have been selected out of 5661 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 5661 SELRPN: 1 atoms have been selected out of 5661 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: 3804 atoms have been selected out of 5661 SELRPN: 3804 atoms have been selected out of 5661 SELRPN: 3804 atoms have been selected out of 5661 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 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 5661 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11412 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9483 exclusions and 4748 interactions(1-4) NBONDS: found 554412 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8008.295 grad(E)=10.470 E(BOND)=17.497 E(ANGL)=12.451 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=793.368 E(ELEC)=-9563.413 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8097.523 grad(E)=8.832 E(BOND)=21.763 E(ANGL)=18.827 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=785.272 E(ELEC)=-9655.186 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8241.453 grad(E)=7.859 E(BOND)=111.846 E(ANGL)=150.740 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=756.907 E(ELEC)=-9992.748 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8405.603 grad(E)=6.265 E(BOND)=235.372 E(ANGL)=73.905 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=737.098 E(ELEC)=-10183.780 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8480.638 grad(E)=6.685 E(BOND)=476.330 E(ANGL)=23.077 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=714.297 E(ELEC)=-10426.144 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8703.469 grad(E)=6.115 E(BOND)=518.942 E(ANGL)=25.073 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=719.348 E(ELEC)=-10698.633 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8848.868 grad(E)=8.457 E(BOND)=819.288 E(ANGL)=44.663 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=741.222 E(ELEC)=-11185.843 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9234.506 grad(E)=11.213 E(BOND)=686.900 E(ANGL)=94.773 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=793.620 E(ELEC)=-11541.600 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9235.217 grad(E)=11.617 E(BOND)=686.930 E(ANGL)=106.008 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=797.327 E(ELEC)=-11557.285 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9631.993 grad(E)=9.596 E(BOND)=678.029 E(ANGL)=105.790 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=858.352 E(ELEC)=-12005.965 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9635.195 grad(E)=9.032 E(BOND)=667.433 E(ANGL)=85.468 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=850.912 E(ELEC)=-11970.809 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9789.753 grad(E)=7.206 E(BOND)=426.608 E(ANGL)=61.164 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=842.623 E(ELEC)=-11851.951 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9796.401 grad(E)=6.261 E(BOND)=456.460 E(ANGL)=43.755 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=843.717 E(ELEC)=-11872.134 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9865.998 grad(E)=5.457 E(BOND)=364.314 E(ANGL)=26.729 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=840.777 E(ELEC)=-11829.619 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9887.515 grad(E)=6.095 E(BOND)=301.420 E(ANGL)=30.237 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=838.521 E(ELEC)=-11789.494 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9944.560 grad(E)=6.707 E(BOND)=227.386 E(ANGL)=119.242 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=822.997 E(ELEC)=-11845.986 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9950.100 grad(E)=5.888 E(BOND)=240.886 E(ANGL)=84.058 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=826.202 E(ELEC)=-11833.048 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10037.310 grad(E)=5.632 E(BOND)=195.065 E(ANGL)=81.060 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=820.833 E(ELEC)=-11866.070 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-10141.432 grad(E)=7.277 E(BOND)=181.937 E(ANGL)=84.600 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=818.346 E(ELEC)=-11958.117 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- NBONDS: found 554666 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10372.023 grad(E)=7.654 E(BOND)=319.704 E(ANGL)=57.097 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=797.027 E(ELEC)=-12277.653 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10380.963 grad(E)=8.498 E(BOND)=375.901 E(ANGL)=70.453 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=796.556 E(ELEC)=-12355.675 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10436.369 grad(E)=8.924 E(BOND)=743.047 E(ANGL)=99.287 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=772.942 E(ELEC)=-12783.447 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10516.547 grad(E)=5.629 E(BOND)=538.626 E(ANGL)=31.390 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=779.575 E(ELEC)=-12597.940 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10559.957 grad(E)=5.226 E(BOND)=478.861 E(ANGL)=28.563 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=776.930 E(ELEC)=-12576.113 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10587.152 grad(E)=5.890 E(BOND)=415.056 E(ANGL)=33.700 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=773.186 E(ELEC)=-12540.896 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10642.440 grad(E)=6.767 E(BOND)=357.301 E(ANGL)=76.699 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=784.772 E(ELEC)=-12593.014 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10645.711 grad(E)=6.083 E(BOND)=365.395 E(ANGL)=57.945 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=782.240 E(ELEC)=-12583.093 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10724.224 grad(E)=6.384 E(BOND)=334.616 E(ANGL)=81.274 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=809.914 E(ELEC)=-12681.830 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10732.638 grad(E)=7.142 E(BOND)=336.272 E(ANGL)=103.030 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=826.284 E(ELEC)=-12730.026 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10810.304 grad(E)=5.645 E(BOND)=302.541 E(ANGL)=42.360 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=849.932 E(ELEC)=-12736.939 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10810.562 grad(E)=5.524 E(BOND)=303.497 E(ANGL)=42.162 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=848.533 E(ELEC)=-12736.556 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10853.983 grad(E)=5.248 E(BOND)=308.541 E(ANGL)=35.878 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=853.397 E(ELEC)=-12783.602 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-10914.425 grad(E)=6.541 E(BOND)=364.971 E(ANGL)=49.482 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=872.078 E(ELEC)=-12932.757 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- NBONDS: found 555106 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10973.259 grad(E)=7.731 E(BOND)=537.476 E(ANGL)=96.844 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=900.300 E(ELEC)=-13239.680 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10988.423 grad(E)=6.273 E(BOND)=473.383 E(ANGL)=62.088 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=890.385 E(ELEC)=-13146.080 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11073.330 grad(E)=5.858 E(BOND)=438.136 E(ANGL)=50.594 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=908.709 E(ELEC)=-13202.571 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11093.167 grad(E)=7.087 E(BOND)=427.430 E(ANGL)=67.618 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=924.732 E(ELEC)=-13244.749 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11190.396 grad(E)=6.657 E(BOND)=470.253 E(ANGL)=75.440 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=996.364 E(ELEC)=-13464.255 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11193.741 grad(E)=6.216 E(BOND)=455.958 E(ANGL)=65.623 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=984.167 E(ELEC)=-13431.291 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11242.714 grad(E)=5.611 E(BOND)=386.336 E(ANGL)=42.021 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=997.506 E(ELEC)=-13400.378 | | E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- 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 5661 CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16983 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9483 exclusions and 4748 interactions(1-4) NBONDS: found 555286 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11242.714 grad(E)=5.611 E(BOND)=386.336 E(ANGL)=42.021 | | E(DIHE)=730.960 E(IMPR)=0.154 E(VDW )=997.506 E(ELEC)=-13400.378 | | E(HARM)=0.000 E(CDIH)=0.190 E(NOE )=0.498 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11252.409 grad(E)=5.274 E(BOND)=383.402 E(ANGL)=40.794 | | E(DIHE)=730.738 E(IMPR)=0.154 E(VDW )=995.346 E(ELEC)=-13403.532 | | E(HARM)=0.001 E(CDIH)=0.184 E(NOE )=0.504 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11312.208 grad(E)=3.267 E(BOND)=374.376 E(ANGL)=39.224 | | E(DIHE)=728.743 E(IMPR)=0.189 E(VDW )=976.330 E(ELEC)=-13431.909 | | E(HARM)=0.128 E(CDIH)=0.144 E(NOE )=0.568 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11324.676 grad(E)=3.978 E(BOND)=386.956 E(ANGL)=48.468 | | E(DIHE)=727.336 E(IMPR)=0.251 E(VDW )=963.278 E(ELEC)=-13452.063 | | E(HARM)=0.343 E(CDIH)=0.135 E(NOE )=0.619 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11396.801 grad(E)=3.275 E(BOND)=362.568 E(ANGL)=50.794 | | E(DIHE)=724.466 E(IMPR)=0.680 E(VDW )=935.137 E(ELEC)=-13472.262 | | E(HARM)=0.912 E(CDIH)=0.269 E(NOE )=0.634 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-11490.730 grad(E)=5.431 E(BOND)=371.780 E(ANGL)=82.524 | | E(DIHE)=715.882 E(IMPR)=4.209 E(VDW )=859.971 E(ELEC)=-13533.251 | | E(HARM)=5.583 E(CDIH)=1.890 E(NOE )=0.681 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-11630.533 grad(E)=6.302 E(BOND)=357.719 E(ANGL)=156.390 | | E(DIHE)=703.782 E(IMPR)=16.419 E(VDW )=778.162 E(ELEC)=-13666.705 | | E(HARM)=19.835 E(CDIH)=3.447 E(NOE )=0.417 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11634.218 grad(E)=5.373 E(BOND)=344.356 E(ANGL)=141.526 | | E(DIHE)=705.350 E(IMPR)=14.263 E(VDW )=787.945 E(ELEC)=-13648.379 | | E(HARM)=17.250 E(CDIH)=3.021 E(NOE )=0.450 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11757.118 grad(E)=5.035 E(BOND)=326.966 E(ANGL)=234.731 | | E(DIHE)=695.327 E(IMPR)=30.220 E(VDW )=739.166 E(ELEC)=-13824.948 | | E(HARM)=37.120 E(CDIH)=4.043 E(NOE )=0.258 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11759.032 grad(E)=4.456 E(BOND)=318.778 E(ANGL)=221.059 | | E(DIHE)=696.310 E(IMPR)=28.184 E(VDW )=743.680 E(ELEC)=-13805.562 | | E(HARM)=34.488 E(CDIH)=3.754 E(NOE )=0.276 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11843.408 grad(E)=3.549 E(BOND)=344.692 E(ANGL)=254.724 | | E(DIHE)=691.339 E(IMPR)=37.892 E(VDW )=717.977 E(ELEC)=-13941.490 | | E(HARM)=49.196 E(CDIH)=2.019 E(NOE )=0.244 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11843.414 grad(E)=3.521 E(BOND)=343.966 E(ANGL)=254.330 | | E(DIHE)=691.376 E(IMPR)=37.807 E(VDW )=718.162 E(ELEC)=-13940.387 | | E(HARM)=49.062 E(CDIH)=2.025 E(NOE )=0.244 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11905.015 grad(E)=3.112 E(BOND)=391.454 E(ANGL)=252.094 | | E(DIHE)=689.121 E(IMPR)=41.288 E(VDW )=702.085 E(ELEC)=-14039.868 | | E(HARM)=57.974 E(CDIH)=0.620 E(NOE )=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11907.081 grad(E)=3.702 E(BOND)=410.976 E(ANGL)=253.283 | | E(DIHE)=688.636 E(IMPR)=42.116 E(VDW )=698.832 E(ELEC)=-14061.762 | | E(HARM)=60.131 E(CDIH)=0.496 E(NOE )=0.210 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11970.040 grad(E)=3.509 E(BOND)=475.784 E(ANGL)=247.673 | | E(DIHE)=685.447 E(IMPR)=44.595 E(VDW )=680.799 E(ELEC)=-14176.965 | | E(HARM)=72.248 E(CDIH)=0.246 E(NOE )=0.133 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11970.045 grad(E)=3.479 E(BOND)=474.781 E(ANGL)=247.630 | | E(DIHE)=685.475 E(IMPR)=44.569 E(VDW )=680.942 E(ELEC)=-14175.950 | | E(HARM)=72.130 E(CDIH)=0.244 E(NOE )=0.133 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12042.799 grad(E)=3.098 E(BOND)=467.471 E(ANGL)=235.431 | | E(DIHE)=682.643 E(IMPR)=44.710 E(VDW )=668.628 E(ELEC)=-14225.663 | | E(HARM)=83.495 E(CDIH)=0.396 E(NOE )=0.089 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12050.346 grad(E)=4.184 E(BOND)=480.018 E(ANGL)=236.603 | | E(DIHE)=681.545 E(IMPR)=45.060 E(VDW )=664.179 E(ELEC)=-14247.633 | | E(HARM)=89.278 E(CDIH)=0.528 E(NOE )=0.074 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12124.546 grad(E)=3.615 E(BOND)=424.828 E(ANGL)=238.152 | | E(DIHE)=680.103 E(IMPR)=45.031 E(VDW )=658.987 E(ELEC)=-14281.821 | | E(HARM)=109.245 E(CDIH)=0.854 E(NOE )=0.075 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12124.994 grad(E)=3.348 E(BOND)=424.990 E(ANGL)=236.649 | | E(DIHE)=680.141 E(IMPR)=44.962 E(VDW )=659.126 E(ELEC)=-14279.389 | | E(HARM)=107.638 E(CDIH)=0.816 E(NOE )=0.073 | ------------------------------------------------------------------------------- NBONDS: found 555441 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12173.441 grad(E)=2.943 E(BOND)=376.433 E(ANGL)=238.952 | | E(DIHE)=679.025 E(IMPR)=44.197 E(VDW )=655.396 E(ELEC)=-14288.636 | | E(HARM)=120.533 E(CDIH)=0.582 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12173.457 grad(E)=2.996 E(BOND)=376.223 E(ANGL)=239.126 | | E(DIHE)=679.008 E(IMPR)=44.189 E(VDW )=655.353 E(ELEC)=-14288.807 | | E(HARM)=120.794 E(CDIH)=0.580 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12217.732 grad(E)=2.874 E(BOND)=351.824 E(ANGL)=228.613 | | E(DIHE)=677.443 E(IMPR)=42.902 E(VDW )=649.388 E(ELEC)=-14300.386 | | E(HARM)=132.068 E(CDIH)=0.360 E(NOE )=0.057 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12218.628 grad(E)=3.304 E(BOND)=352.628 E(ANGL)=227.987 | | E(DIHE)=677.202 E(IMPR)=42.739 E(VDW )=648.616 E(ELEC)=-14302.276 | | E(HARM)=134.068 E(CDIH)=0.354 E(NOE )=0.054 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12274.967 grad(E)=2.644 E(BOND)=347.356 E(ANGL)=216.704 | | E(DIHE)=675.489 E(IMPR)=41.143 E(VDW )=643.595 E(ELEC)=-14348.294 | | E(HARM)=148.484 E(CDIH)=0.522 E(NOE )=0.034 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-12278.566 grad(E)=3.321 E(BOND)=355.128 E(ANGL)=216.722 | | E(DIHE)=675.015 E(IMPR)=40.802 E(VDW )=642.618 E(ELEC)=-14363.241 | | E(HARM)=153.670 E(CDIH)=0.688 E(NOE )=0.031 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12330.067 grad(E)=3.398 E(BOND)=385.593 E(ANGL)=221.564 | | E(DIHE)=672.306 E(IMPR)=39.811 E(VDW )=639.405 E(ELEC)=-14465.916 | | E(HARM)=176.208 E(CDIH)=0.905 E(NOE )=0.056 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-12331.114 grad(E)=2.955 E(BOND)=376.747 E(ANGL)=219.269 | | E(DIHE)=672.602 E(IMPR)=39.847 E(VDW )=639.501 E(ELEC)=-14453.177 | | E(HARM)=173.180 E(CDIH)=0.866 E(NOE )=0.052 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12365.299 grad(E)=3.091 E(BOND)=409.784 E(ANGL)=218.141 | | E(DIHE)=669.792 E(IMPR)=39.430 E(VDW )=639.790 E(ELEC)=-14532.453 | | E(HARM)=189.677 E(CDIH)=0.446 E(NOE )=0.094 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12366.381 grad(E)=2.602 E(BOND)=400.249 E(ANGL)=217.147 | | E(DIHE)=670.196 E(IMPR)=39.445 E(VDW )=639.567 E(ELEC)=-14520.615 | | E(HARM)=187.074 E(CDIH)=0.469 E(NOE )=0.087 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12398.241 grad(E)=2.194 E(BOND)=419.943 E(ANGL)=215.389 | | E(DIHE)=668.610 E(IMPR)=39.070 E(VDW )=642.140 E(ELEC)=-14581.487 | | E(HARM)=197.529 E(CDIH)=0.454 E(NOE )=0.111 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12399.197 grad(E)=2.580 E(BOND)=428.331 E(ANGL)=215.920 | | E(DIHE)=668.295 E(IMPR)=39.036 E(VDW )=642.816 E(ELEC)=-14594.043 | | E(HARM)=199.812 E(CDIH)=0.520 E(NOE )=0.116 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12438.625 grad(E)=2.525 E(BOND)=436.211 E(ANGL)=216.104 | | E(DIHE)=666.209 E(IMPR)=38.903 E(VDW )=645.675 E(ELEC)=-14654.561 | | E(HARM)=212.027 E(CDIH)=0.692 E(NOE )=0.117 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12440.795 grad(E)=3.172 E(BOND)=445.140 E(ANGL)=218.346 | | E(DIHE)=665.644 E(IMPR)=38.956 E(VDW )=646.847 E(ELEC)=-14672.552 | | E(HARM)=215.943 E(CDIH)=0.764 E(NOE )=0.117 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12487.848 grad(E)=2.524 E(BOND)=427.249 E(ANGL)=221.607 | | E(DIHE)=662.752 E(IMPR)=39.564 E(VDW )=653.096 E(ELEC)=-14726.780 | | E(HARM)=233.401 E(CDIH)=1.163 E(NOE )=0.100 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12488.637 grad(E)=2.847 E(BOND)=428.537 E(ANGL)=223.721 | | E(DIHE)=662.366 E(IMPR)=39.720 E(VDW )=654.293 E(ELEC)=-14734.835 | | E(HARM)=236.215 E(CDIH)=1.249 E(NOE )=0.097 | ------------------------------------------------------------------------------- NBONDS: found 555759 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12525.247 grad(E)=2.670 E(BOND)=405.166 E(ANGL)=233.151 | | E(DIHE)=660.689 E(IMPR)=40.634 E(VDW )=662.986 E(ELEC)=-14781.701 | | E(HARM)=253.247 E(CDIH)=0.501 E(NOE )=0.081 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12525.292 grad(E)=2.582 E(BOND)=405.035 E(ANGL)=232.578 | | E(DIHE)=660.741 E(IMPR)=40.593 E(VDW )=662.641 E(ELEC)=-14780.102 | | E(HARM)=252.629 E(CDIH)=0.512 E(NOE )=0.081 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12555.052 grad(E)=2.517 E(BOND)=389.414 E(ANGL)=235.646 | | E(DIHE)=659.757 E(IMPR)=40.651 E(VDW )=670.321 E(ELEC)=-14817.011 | | E(HARM)=265.644 E(CDIH)=0.449 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12555.052 grad(E)=2.529 E(BOND)=389.448 E(ANGL)=235.688 | | E(DIHE)=659.753 E(IMPR)=40.652 E(VDW )=670.366 E(ELEC)=-14817.200 | | E(HARM)=265.714 E(CDIH)=0.450 E(NOE )=0.077 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16983 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12820.766 grad(E)=2.634 E(BOND)=389.448 E(ANGL)=235.688 | | E(DIHE)=659.753 E(IMPR)=40.652 E(VDW )=670.366 E(ELEC)=-14817.200 | | E(HARM)=0.000 E(CDIH)=0.450 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12829.461 grad(E)=2.019 E(BOND)=386.492 E(ANGL)=233.334 | | E(DIHE)=659.552 E(IMPR)=40.642 E(VDW )=669.949 E(ELEC)=-14819.935 | | E(HARM)=0.006 E(CDIH)=0.421 E(NOE )=0.078 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12839.905 grad(E)=2.061 E(BOND)=390.009 E(ANGL)=228.738 | | E(DIHE)=658.998 E(IMPR)=40.626 E(VDW )=668.862 E(ELEC)=-14827.677 | | E(HARM)=0.088 E(CDIH)=0.369 E(NOE )=0.082 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12857.981 grad(E)=1.534 E(BOND)=394.260 E(ANGL)=224.078 | | E(DIHE)=658.598 E(IMPR)=40.795 E(VDW )=667.874 E(ELEC)=-14844.346 | | E(HARM)=0.246 E(CDIH)=0.427 E(NOE )=0.087 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12865.493 grad(E)=2.287 E(BOND)=409.008 E(ANGL)=221.923 | | E(DIHE)=658.198 E(IMPR)=41.071 E(VDW )=666.988 E(ELEC)=-14864.048 | | E(HARM)=0.622 E(CDIH)=0.652 E(NOE )=0.093 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12892.154 grad(E)=2.232 E(BOND)=421.087 E(ANGL)=227.966 | | E(DIHE)=658.122 E(IMPR)=42.438 E(VDW )=666.355 E(ELEC)=-14910.919 | | E(HARM)=1.932 E(CDIH)=0.769 E(NOE )=0.096 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12892.201 grad(E)=2.328 E(BOND)=422.311 E(ANGL)=228.585 | | E(DIHE)=658.128 E(IMPR)=42.509 E(VDW )=666.357 E(ELEC)=-14912.978 | | E(HARM)=2.011 E(CDIH)=0.778 E(NOE )=0.097 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12916.288 grad(E)=2.156 E(BOND)=424.732 E(ANGL)=246.183 | | E(DIHE)=657.286 E(IMPR)=44.887 E(VDW )=667.187 E(ELEC)=-14962.018 | | E(HARM)=4.555 E(CDIH)=0.820 E(NOE )=0.079 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12916.527 grad(E)=1.952 E(BOND)=422.975 E(ANGL)=243.908 | | E(DIHE)=657.343 E(IMPR)=44.649 E(VDW )=667.040 E(ELEC)=-14957.596 | | E(HARM)=4.269 E(CDIH)=0.804 E(NOE )=0.080 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12936.542 grad(E)=1.782 E(BOND)=414.844 E(ANGL)=257.540 | | E(DIHE)=656.707 E(IMPR)=46.674 E(VDW )=670.186 E(ELEC)=-14989.541 | | E(HARM)=6.511 E(CDIH)=0.479 E(NOE )=0.057 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12937.157 grad(E)=2.114 E(BOND)=415.820 E(ANGL)=261.020 | | E(DIHE)=656.583 E(IMPR)=47.127 E(VDW )=670.947 E(ELEC)=-14996.217 | | E(HARM)=7.068 E(CDIH)=0.445 E(NOE )=0.052 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12961.493 grad(E)=2.002 E(BOND)=406.020 E(ANGL)=274.884 | | E(DIHE)=656.001 E(IMPR)=49.746 E(VDW )=678.189 E(ELEC)=-15037.658 | | E(HARM)=10.797 E(CDIH)=0.497 E(NOE )=0.031 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12962.334 grad(E)=2.405 E(BOND)=407.237 E(ANGL)=278.833 | | E(DIHE)=655.874 E(IMPR)=50.375 E(VDW )=679.967 E(ELEC)=-15046.972 | | E(HARM)=11.793 E(CDIH)=0.532 E(NOE )=0.027 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12992.008 grad(E)=2.036 E(BOND)=397.265 E(ANGL)=293.888 | | E(DIHE)=654.278 E(IMPR)=53.679 E(VDW )=690.067 E(ELEC)=-15100.060 | | E(HARM)=18.269 E(CDIH)=0.588 E(NOE )=0.019 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12992.943 grad(E)=2.417 E(BOND)=398.605 E(ANGL)=298.497 | | E(DIHE)=653.954 E(IMPR)=54.428 E(VDW )=692.427 E(ELEC)=-15111.387 | | E(HARM)=19.897 E(CDIH)=0.617 E(NOE )=0.018 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13023.640 grad(E)=2.393 E(BOND)=405.138 E(ANGL)=317.343 | | E(DIHE)=651.649 E(IMPR)=58.154 E(VDW )=705.414 E(ELEC)=-15192.401 | | E(HARM)=30.555 E(CDIH)=0.481 E(NOE )=0.028 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13023.640 grad(E)=2.398 E(BOND)=405.203 E(ANGL)=317.408 | | E(DIHE)=651.644 E(IMPR)=58.163 E(VDW )=705.449 E(ELEC)=-15192.601 | | E(HARM)=30.585 E(CDIH)=0.481 E(NOE )=0.028 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13047.241 grad(E)=2.665 E(BOND)=432.385 E(ANGL)=332.640 | | E(DIHE)=649.533 E(IMPR)=60.978 E(VDW )=718.500 E(ELEC)=-15285.015 | | E(HARM)=43.268 E(CDIH)=0.426 E(NOE )=0.044 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-13048.436 grad(E)=2.143 E(BOND)=423.223 E(ANGL)=329.058 | | E(DIHE)=649.901 E(IMPR)=60.448 E(VDW )=715.994 E(ELEC)=-15268.291 | | E(HARM)=40.765 E(CDIH)=0.426 E(NOE )=0.040 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13075.762 grad(E)=2.038 E(BOND)=439.352 E(ANGL)=327.650 | | E(DIHE)=648.232 E(IMPR)=61.221 E(VDW )=722.240 E(ELEC)=-15324.481 | | E(HARM)=49.677 E(CDIH)=0.310 E(NOE )=0.036 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13080.357 grad(E)=3.013 E(BOND)=458.465 E(ANGL)=328.785 | | E(DIHE)=647.249 E(IMPR)=61.769 E(VDW )=726.465 E(ELEC)=-15359.249 | | E(HARM)=55.793 E(CDIH)=0.332 E(NOE )=0.034 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-13124.245 grad(E)=2.370 E(BOND)=473.638 E(ANGL)=327.436 | | E(DIHE)=644.345 E(IMPR)=62.508 E(VDW )=737.836 E(ELEC)=-15444.662 | | E(HARM)=73.460 E(CDIH)=1.164 E(NOE )=0.030 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13131.103 grad(E)=3.265 E(BOND)=494.196 E(ANGL)=330.945 | | E(DIHE)=642.791 E(IMPR)=63.146 E(VDW )=745.577 E(ELEC)=-15495.310 | | E(HARM)=85.384 E(CDIH)=2.138 E(NOE )=0.030 | ------------------------------------------------------------------------------- NBONDS: found 556265 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13180.572 grad(E)=2.807 E(BOND)=490.486 E(ANGL)=331.948 | | E(DIHE)=639.736 E(IMPR)=63.371 E(VDW )=770.141 E(ELEC)=-15598.210 | | E(HARM)=120.582 E(CDIH)=1.337 E(NOE )=0.038 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13180.612 grad(E)=2.732 E(BOND)=489.613 E(ANGL)=331.671 | | E(DIHE)=639.812 E(IMPR)=63.351 E(VDW )=769.376 E(ELEC)=-15595.330 | | E(HARM)=119.503 E(CDIH)=1.356 E(NOE )=0.037 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13215.539 grad(E)=2.705 E(BOND)=459.990 E(ANGL)=328.229 | | E(DIHE)=638.009 E(IMPR)=62.442 E(VDW )=782.488 E(ELEC)=-15632.576 | | E(HARM)=144.937 E(CDIH)=0.896 E(NOE )=0.047 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13215.542 grad(E)=2.733 E(BOND)=459.957 E(ANGL)=328.248 | | E(DIHE)=637.991 E(IMPR)=62.435 E(VDW )=782.634 E(ELEC)=-15632.963 | | E(HARM)=145.216 E(CDIH)=0.893 E(NOE )=0.047 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13249.515 grad(E)=2.441 E(BOND)=428.361 E(ANGL)=323.750 | | E(DIHE)=636.588 E(IMPR)=61.408 E(VDW )=793.824 E(ELEC)=-15666.256 | | E(HARM)=172.183 E(CDIH)=0.563 E(NOE )=0.063 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13249.521 grad(E)=2.408 E(BOND)=428.451 E(ANGL)=323.728 | | E(DIHE)=636.604 E(IMPR)=61.418 E(VDW )=793.659 E(ELEC)=-15665.805 | | E(HARM)=171.800 E(CDIH)=0.561 E(NOE )=0.063 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13278.300 grad(E)=2.148 E(BOND)=415.598 E(ANGL)=313.654 | | E(DIHE)=635.841 E(IMPR)=60.383 E(VDW )=799.295 E(ELEC)=-15696.565 | | E(HARM)=192.930 E(CDIH)=0.484 E(NOE )=0.079 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13278.471 grad(E)=2.321 E(BOND)=416.134 E(ANGL)=313.243 | | E(DIHE)=635.793 E(IMPR)=60.315 E(VDW )=799.846 E(ELEC)=-15699.150 | | E(HARM)=194.783 E(CDIH)=0.484 E(NOE )=0.081 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13304.090 grad(E)=2.347 E(BOND)=417.910 E(ANGL)=300.867 | | E(DIHE)=634.972 E(IMPR)=59.479 E(VDW )=804.769 E(ELEC)=-15739.897 | | E(HARM)=217.280 E(CDIH)=0.436 E(NOE )=0.093 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13304.142 grad(E)=2.245 E(BOND)=417.028 E(ANGL)=301.157 | | E(DIHE)=634.999 E(IMPR)=59.504 E(VDW )=804.508 E(ELEC)=-15738.136 | | E(HARM)=216.268 E(CDIH)=0.436 E(NOE )=0.093 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13325.810 grad(E)=2.140 E(BOND)=432.793 E(ANGL)=286.963 | | E(DIHE)=634.521 E(IMPR)=59.034 E(VDW )=812.729 E(ELEC)=-15789.064 | | E(HARM)=236.878 E(CDIH)=0.219 E(NOE )=0.117 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13326.020 grad(E)=1.941 E(BOND)=429.857 E(ANGL)=287.798 | | E(DIHE)=634.550 E(IMPR)=59.055 E(VDW )=811.906 E(ELEC)=-15784.487 | | E(HARM)=234.958 E(CDIH)=0.228 E(NOE )=0.114 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13344.887 grad(E)=1.550 E(BOND)=444.351 E(ANGL)=276.529 | | E(DIHE)=634.178 E(IMPR)=58.964 E(VDW )=818.401 E(ELEC)=-15826.217 | | E(HARM)=248.478 E(CDIH)=0.292 E(NOE )=0.136 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13345.351 grad(E)=1.794 E(BOND)=449.210 E(ANGL)=275.019 | | E(DIHE)=634.122 E(IMPR)=58.974 E(VDW )=819.703 E(ELEC)=-15833.895 | | E(HARM)=251.057 E(CDIH)=0.317 E(NOE )=0.142 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13359.794 grad(E)=2.022 E(BOND)=457.561 E(ANGL)=267.428 | | E(DIHE)=633.398 E(IMPR)=59.278 E(VDW )=824.789 E(ELEC)=-15866.667 | | E(HARM)=263.798 E(CDIH)=0.455 E(NOE )=0.166 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13360.030 grad(E)=1.787 E(BOND)=455.274 E(ANGL)=267.907 | | E(DIHE)=633.476 E(IMPR)=59.230 E(VDW )=824.165 E(ELEC)=-15862.973 | | E(HARM)=262.316 E(CDIH)=0.413 E(NOE )=0.162 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13377.581 grad(E)=1.471 E(BOND)=457.616 E(ANGL)=267.099 | | E(DIHE)=632.480 E(IMPR)=59.232 E(VDW )=824.546 E(ELEC)=-15891.647 | | E(HARM)=272.231 E(CDIH)=0.676 E(NOE )=0.187 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (mass = 100) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (fbeta = 0) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5661 atoms have been selected out of 5661 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 = $kharm) (not name h* ) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.94997 -1.18495 -20.86929 velocity [A/ps] : -0.00871 0.00015 -0.00232 ang. mom. [amu A/ps] : -24092.08670 -339.56125 145486.01893 kin. ener. [Kcal/mol] : 0.05497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.94997 -1.18495 -20.86929 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)=-11979.090 E(kin)=1670.721 temperature=99.010 | | Etotal =-13649.811 grad(E)=1.546 E(BOND)=457.616 E(ANGL)=267.099 | | E(DIHE)=632.480 E(IMPR)=59.232 E(VDW )=824.546 E(ELEC)=-15891.647 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=0.187 | ------------------------------------------------------------------------------- NBONDS: found 556795 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-10756.799 E(kin)=1391.704 temperature=82.475 | | Etotal =-12148.503 grad(E)=13.610 E(BOND)=845.969 E(ANGL)=550.095 | | E(DIHE)=631.894 E(IMPR)=74.429 E(VDW )=858.169 E(ELEC)=-15660.599 | | E(HARM)=550.385 E(CDIH)=0.849 E(NOE )=0.306 | ------------------------------------------------------------------------------- NBONDS: found 557189 intra-atom interactions NBONDS: found 557552 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10523.091 E(kin)=1640.513 temperature=97.220 | | Etotal =-12163.605 grad(E)=15.095 E(BOND)=790.295 E(ANGL)=661.318 | | E(DIHE)=626.907 E(IMPR)=94.903 E(VDW )=853.566 E(ELEC)=-15739.897 | | E(HARM)=548.053 E(CDIH)=1.201 E(NOE )=0.051 | ------------------------------------------------------------------------------- NBONDS: found 557496 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-10652.815 E(kin)=1510.916 temperature=89.540 | | Etotal =-12163.731 grad(E)=15.819 E(BOND)=902.003 E(ANGL)=627.431 | | E(DIHE)=627.205 E(IMPR)=89.383 E(VDW )=912.034 E(ELEC)=-15814.275 | | E(HARM)=490.523 E(CDIH)=0.902 E(NOE )=1.064 | ------------------------------------------------------------------------------- NBONDS: found 557453 intra-atom interactions NBONDS: found 557293 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-10654.854 E(kin)=1810.131 temperature=107.272 | | Etotal =-12464.985 grad(E)=12.557 E(BOND)=671.031 E(ANGL)=547.858 | | E(DIHE)=627.682 E(IMPR)=86.041 E(VDW )=844.574 E(ELEC)=-15741.411 | | E(HARM)=497.752 E(CDIH)=1.217 E(NOE )=0.272 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95174 -1.18290 -20.86753 velocity [A/ps] : 0.00146 -0.00642 0.02118 ang. mom. [amu A/ps] : 142038.28576 -34146.56737-108242.22856 kin. ener. [Kcal/mol] : 0.33288 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 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 = $kharm) (not name h* ) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95174 -1.18290 -20.86753 velocity [A/ps] : -0.01346 -0.01028 -0.02348 ang. mom. [amu A/ps] : 14692.80222-316448.73501 220306.81064 kin. ener. [Kcal/mol] : 0.56709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95174 -1.18290 -20.86753 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)=-9626.964 E(kin)=3335.773 temperature=197.684 | | Etotal =-12962.737 grad(E)=12.251 E(BOND)=671.031 E(ANGL)=547.858 | | E(DIHE)=627.682 E(IMPR)=86.041 E(VDW )=844.574 E(ELEC)=-15741.411 | | E(HARM)=0.000 E(CDIH)=1.217 E(NOE )=0.272 | ------------------------------------------------------------------------------- NBONDS: found 557476 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7779.523 E(kin)=2932.069 temperature=173.760 | | Etotal =-10711.592 grad(E)=20.950 E(BOND)=1333.099 E(ANGL)=881.763 | | E(DIHE)=631.509 E(IMPR)=102.139 E(VDW )=876.231 E(ELEC)=-15567.521 | | E(HARM)=1029.488 E(CDIH)=1.092 E(NOE )=0.608 | ------------------------------------------------------------------------------- NBONDS: found 558054 intra-atom interactions NBONDS: found 558245 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-7292.879 E(kin)=3214.097 temperature=190.474 | | Etotal =-10506.977 grad(E)=22.490 E(BOND)=1237.258 E(ANGL)=1077.871 | | E(DIHE)=629.313 E(IMPR)=106.908 E(VDW )=890.591 E(ELEC)=-15383.853 | | E(HARM)=932.727 E(CDIH)=1.404 E(NOE )=0.804 | ------------------------------------------------------------------------------- NBONDS: found 558217 intra-atom interactions NBONDS: found 557842 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7328.408 E(kin)=3157.805 temperature=187.138 | | Etotal =-10486.212 grad(E)=23.301 E(BOND)=1389.706 E(ANGL)=1008.217 | | E(DIHE)=628.442 E(IMPR)=91.264 E(VDW )=975.110 E(ELEC)=-15472.289 | | E(HARM)=888.799 E(CDIH)=2.367 E(NOE )=2.173 | ------------------------------------------------------------------------------- NBONDS: found 557447 intra-atom interactions NBONDS: found 557452 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7341.791 E(kin)=3723.415 temperature=220.657 | | Etotal =-11065.206 grad(E)=19.407 E(BOND)=996.623 E(ANGL)=817.454 | | E(DIHE)=633.038 E(IMPR)=94.298 E(VDW )=918.011 E(ELEC)=-15362.058 | | E(HARM)=834.091 E(CDIH)=2.210 E(NOE )=1.126 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95179 -1.18535 -20.86439 velocity [A/ps] : -0.01195 0.00743 0.01459 ang. mom. [amu A/ps] : 304539.36040 -979.94607-183641.99817 kin. ener. [Kcal/mol] : 0.27804 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 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 = $kharm) (not name h* ) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95179 -1.18535 -20.86439 velocity [A/ps] : 0.01344 -0.02879 0.00641 ang. mom. [amu A/ps] :-126880.96674-469339.73394 73760.09830 kin. ener. [Kcal/mol] : 0.71055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95179 -1.18535 -20.86439 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)=-6873.981 E(kin)=5025.317 temperature=297.810 | | Etotal =-11899.298 grad(E)=19.001 E(BOND)=996.623 E(ANGL)=817.454 | | E(DIHE)=633.038 E(IMPR)=94.298 E(VDW )=918.011 E(ELEC)=-15362.058 | | E(HARM)=0.000 E(CDIH)=2.210 E(NOE )=1.126 | ------------------------------------------------------------------------------- NBONDS: found 557057 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4530.824 E(kin)=4478.720 temperature=265.418 | | Etotal =-9009.544 grad(E)=26.734 E(BOND)=1771.244 E(ANGL)=1235.537 | | E(DIHE)=642.228 E(IMPR)=109.103 E(VDW )=911.712 E(ELEC)=-15095.518 | | E(HARM)=1413.897 E(CDIH)=1.225 E(NOE )=1.028 | ------------------------------------------------------------------------------- %atoms "WAT1-445 -TIP3-OH2 " and "WAT1-458 -TIP3-H1 " only 1.48 A apart NBONDS: found 557384 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 558100 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3867.112 E(kin)=4883.830 temperature=289.425 | | Etotal =-8750.942 grad(E)=28.164 E(BOND)=1722.504 E(ANGL)=1433.200 | | E(DIHE)=646.476 E(IMPR)=128.772 E(VDW )=902.519 E(ELEC)=-14899.477 | | E(HARM)=1310.394 E(CDIH)=3.231 E(NOE )=1.440 | ------------------------------------------------------------------------------- NBONDS: found 558290 intra-atom interactions NBONDS: found 558469 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3903.512 E(kin)=4835.621 temperature=286.568 | | Etotal =-8739.133 grad(E)=29.231 E(BOND)=1927.344 E(ANGL)=1335.355 | | E(DIHE)=638.997 E(IMPR)=114.025 E(VDW )=976.803 E(ELEC)=-15024.170 | | E(HARM)=1288.303 E(CDIH)=3.100 E(NOE )=1.110 | ------------------------------------------------------------------------------- NBONDS: found 557991 intra-atom interactions NBONDS: found 557417 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-4041.814 E(kin)=5516.901 temperature=326.942 | | Etotal =-9558.715 grad(E)=24.946 E(BOND)=1351.518 E(ANGL)=1199.093 | | E(DIHE)=639.056 E(IMPR)=112.191 E(VDW )=967.717 E(ELEC)=-15052.753 | | E(HARM)=1216.419 E(CDIH)=7.431 E(NOE )=0.613 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95462 -1.18207 -20.86596 velocity [A/ps] : 0.03515 0.01408 -0.00869 ang. mom. [amu A/ps] : 114552.79452 147588.31262 49150.18046 kin. ener. [Kcal/mol] : 1.02091 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 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 = $kharm) (not name h* ) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95462 -1.18207 -20.86596 velocity [A/ps] : -0.01450 -0.04170 -0.03866 ang. mom. [amu A/ps] : -98000.60618-415421.88491 229625.76831 kin. ener. [Kcal/mol] : 2.32965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95462 -1.18207 -20.86596 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)=-4173.969 E(kin)=6601.165 temperature=391.198 | | Etotal =-10775.134 grad(E)=24.466 E(BOND)=1351.518 E(ANGL)=1199.093 | | E(DIHE)=639.056 E(IMPR)=112.191 E(VDW )=967.717 E(ELEC)=-15052.753 | | E(HARM)=0.000 E(CDIH)=7.431 E(NOE )=0.613 | ------------------------------------------------------------------------------- NBONDS: found 557148 intra-atom interactions NBONDS: found 557245 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1276.395 E(kin)=6042.861 temperature=358.112 | | Etotal =-7319.255 grad(E)=31.314 E(BOND)=2236.826 E(ANGL)=1581.411 | | E(DIHE)=646.793 E(IMPR)=132.811 E(VDW )=878.454 E(ELEC)=-14701.843 | | E(HARM)=1894.083 E(CDIH)=8.980 E(NOE )=3.230 | ------------------------------------------------------------------------------- NBONDS: found 557386 intra-atom interactions NBONDS: found 557744 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-380.476 E(kin)=6508.823 temperature=385.726 | | Etotal =-6889.299 grad(E)=33.155 E(BOND)=2257.479 E(ANGL)=1815.735 | | E(DIHE)=659.732 E(IMPR)=158.745 E(VDW )=906.394 E(ELEC)=-14404.132 | | E(HARM)=1707.342 E(CDIH)=8.548 E(NOE )=0.858 | ------------------------------------------------------------------------------- NBONDS: found 558228 intra-atom interactions NBONDS: found 558246 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-422.135 E(kin)=6524.906 temperature=386.679 | | Etotal =-6947.041 grad(E)=33.754 E(BOND)=2417.723 E(ANGL)=1758.573 | | E(DIHE)=642.716 E(IMPR)=144.855 E(VDW )=1065.863 E(ELEC)=-14700.814 | | E(HARM)=1719.295 E(CDIH)=3.160 E(NOE )=1.588 | ------------------------------------------------------------------------------- %atoms "WAT1-587 -TIP3-H2 " and "WAT1-596 -TIP3-H2 " only 1.49 A apart NBONDS: found 558119 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-587 -TIP3-H2 " and "WAT1-596 -TIP3-H2 " only 1.48 A apart NBONDS: found 557679 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-558.693 E(kin)=7291.107 temperature=432.085 | | Etotal =-7849.800 grad(E)=30.591 E(BOND)=1765.129 E(ANGL)=1593.243 | | E(DIHE)=648.527 E(IMPR)=136.145 E(VDW )=1027.338 E(ELEC)=-14554.596 | | E(HARM)=1524.945 E(CDIH)=3.295 E(NOE )=6.172 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95444 -1.18311 -20.86442 velocity [A/ps] : 0.00162 0.00598 0.01630 ang. mom. [amu A/ps] : 15941.89919-147165.39814 73662.54393 kin. ener. [Kcal/mol] : 0.20578 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 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 = $kharm) (not name h* ) SELRPN: 2211 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95444 -1.18311 -20.86442 velocity [A/ps] : -0.02377 0.06872 -0.00937 ang. mom. [amu A/ps] :-317516.52804 60372.57151 502122.28687 kin. ener. [Kcal/mol] : 3.63625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95444 -1.18311 -20.86442 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)=-829.730 E(kin)=8545.016 temperature=506.394 | | Etotal =-9374.745 grad(E)=30.139 E(BOND)=1765.129 E(ANGL)=1593.243 | | E(DIHE)=648.527 E(IMPR)=136.145 E(VDW )=1027.338 E(ELEC)=-14554.596 | | E(HARM)=0.000 E(CDIH)=3.295 E(NOE )=6.172 | ------------------------------------------------------------------------------- %atoms "WAT1-293 -TIP3-H2 " and "WAT1-845 -TIP3-H1 " only 1.43 A apart NBONDS: found 557233 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-293 -TIP3-H2 " and "WAT1-845 -TIP3-H1 " only 1.49 A apart NBONDS: found 557319 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-1115-TIP3-H2 " and "WAT1-1126-TIP3-H1 " only 1.33 A apart NBONDS: found 557472 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2134.461 E(kin)=7604.080 temperature=450.633 | | Etotal =-5469.620 grad(E)=35.909 E(BOND)=2780.788 E(ANGL)=1928.910 | | E(DIHE)=641.383 E(IMPR)=143.156 E(VDW )=894.013 E(ELEC)=-14185.279 | | E(HARM)=2316.578 E(CDIH)=8.125 E(NOE )=2.707 | ------------------------------------------------------------------------------- %atoms "WAT1-630 -TIP3-H1 " and "WAT1-846 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1115-TIP3-H2 " and "WAT1-1126-TIP3-H1 " only 1.30 A apart NBONDS: found 557679 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 557698 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3130.467 E(kin)=8280.156 temperature=490.698 | | Etotal =-5149.689 grad(E)=37.611 E(BOND)=2741.967 E(ANGL)=2310.865 | | E(DIHE)=646.879 E(IMPR)=170.855 E(VDW )=854.154 E(ELEC)=-13853.166 | | E(HARM)=1970.418 E(CDIH)=5.143 E(NOE )=3.198 | ------------------------------------------------------------------------------- %atoms " -41 -PHE -HE2 " and "WAT1-104 -TIP3-H2 " only 1.50 A apart NBONDS: found 557727 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 557891 intra-atom interactions %atoms "WAT1-50 -TIP3-H2 " and "WAT1-59 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-293 -TIP3-H1 " and "WAT1-317 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-813 -TIP3-H2 " and "WAT1-814 -TIP3-H1 " only 1.47 A apart NBONDS: found 557700 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3036.887 E(kin)=8292.288 temperature=491.417 | | Etotal =-5255.401 grad(E)=38.356 E(BOND)=2917.332 E(ANGL)=2187.098 | | E(DIHE)=651.489 E(IMPR)=151.920 E(VDW )=995.066 E(ELEC)=-14234.489 | | E(HARM)=2059.899 E(CDIH)=7.224 E(NOE )=9.058 | ------------------------------------------------------------------------------- NBONDS: found 557557 intra-atom interactions %atoms "WAT1-1133-TIP3-H2 " and "WAT1-1135-TIP3-H1 " only 1.47 A apart NBONDS: found 557356 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=2950.567 E(kin)=8922.905 temperature=528.789 | | Etotal =-5972.338 grad(E)=35.423 E(BOND)=2273.439 E(ANGL)=2003.524 | | E(DIHE)=660.224 E(IMPR)=152.330 E(VDW )=1020.204 E(ELEC)=-14034.901 | | E(HARM)=1941.414 E(CDIH)=5.688 E(NOE )=5.740 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.01790 -0.00829 -0.00807 ang. mom. [amu A/ps] :-105144.03710-365894.80075 306650.89289 kin. ener. [Kcal/mol] : 0.30740 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refy=y) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (refz=z) (all) SELRPN: 5661 atoms have been selected out of 5661 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.02336 0.00034 0.01616 ang. mom. [amu A/ps] :-330173.71040 126385.86926 129888.54743 kin. ener. [Kcal/mol] : 0.54600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 9483 exclusions and 4748 interactions(1-4) %atoms "WAT1-265 -TIP3-H2 " and "WAT1-266 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-805 -TIP3-H2 " and "WAT1-823 -TIP3-H1 " only 1.38 A apart NBONDS: found 557394 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1221.846 E(kin)=8475.373 temperature=502.267 | | Etotal =-7253.527 grad(E)=34.924 E(BOND)=2273.439 E(ANGL)=2003.524 | | E(DIHE)=1320.449 E(IMPR)=152.330 E(VDW )=1020.204 E(ELEC)=-14034.901 | | E(HARM)=0.000 E(CDIH)=5.688 E(NOE )=5.740 | ------------------------------------------------------------------------------- %atoms "WAT1-949 -TIP3-H1 " and "WAT1-950 -TIP3-H2 " only 1.35 A apart NBONDS: found 557179 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-125 -TIP3-H2 " and "WAT1-140 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-949 -TIP3-H1 " and "WAT1-950 -TIP3-H2 " only 1.37 A apart NBONDS: found 557423 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-451 -TIP3-H1 " and "WAT1-458 -TIP3-H1 " only 1.50 A apart NBONDS: found 557819 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1961.513 E(kin)=8405.447 temperature=498.123 | | Etotal =-6443.934 grad(E)=36.380 E(BOND)=2465.814 E(ANGL)=2265.325 | | E(DIHE)=1270.919 E(IMPR)=171.517 E(VDW )=875.884 E(ELEC)=-13506.171 | | E(HARM)=0.000 E(CDIH)=5.836 E(NOE )=6.940 | ------------------------------------------------------------------------------- %atoms "WAT1-1047-TIP3-H2 " and "WAT1-1128-TIP3-H2 " only 1.49 A apart NBONDS: found 557794 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 557882 intra-atom interactions %atoms " -92 -MET -HB2 " and " -92 -MET -HE3 " only 1.48 A apart %atoms "WAT1-1164-TIP3-H2 " and "WAT1-1167-TIP3-H2 " only 1.46 A apart NBONDS: found 557727 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1874.095 E(kin)=8486.691 temperature=502.938 | | Etotal =-6612.596 grad(E)=34.795 E(BOND)=2489.984 E(ANGL)=2144.343 | | E(DIHE)=1265.786 E(IMPR)=191.109 E(VDW )=576.234 E(ELEC)=-13312.665 | | E(HARM)=0.000 E(CDIH)=13.491 E(NOE )=19.122 | ------------------------------------------------------------------------------- NBONDS: found 557925 intra-atom interactions NBONDS: found 558154 intra-atom interactions %atoms " -31 -LYS -HG2 " and "WAT1-898 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-104 -TIP3-H1 " and "WAT1-107 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-125 -TIP3-OH2 " and "WAT1-154 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-218 -TIP3-OH2 " and "WAT1-247 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-714 -TIP3-OH2 " and "WAT1-782 -TIP3-H1 " only 1.49 A apart NBONDS: found 558735 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1855.456 E(kin)=8577.440 temperature=508.316 | | Etotal =-6721.984 grad(E)=36.652 E(BOND)=2375.855 E(ANGL)=2309.193 | | E(DIHE)=1247.753 E(IMPR)=196.606 E(VDW )=557.193 E(ELEC)=-13439.014 | | E(HARM)=0.000 E(CDIH)=8.456 E(NOE )=21.974 | ------------------------------------------------------------------------------- %atoms "WAT1-325 -TIP3-H1 " and "WAT1-335 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-901 -TIP3-H1 " and "WAT1-932 -TIP3-H1 " only 1.48 A apart NBONDS: found 559332 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -94 -GLU -HG2 " and "WAT1-752 -TIP3-H2 " only 1.42 A apart %atoms " -100 -PRO -O " and "WAT1-1203-TIP3-H2 " only 1.45 A apart %atoms "WAT1-523 -TIP3-H1 " and "WAT1-524 -TIP3-H2 " only 1.45 A apart NBONDS: found 560014 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-946 -TIP3-OH2 " and "WAT1-1218-TIP3-H1 " only 1.49 A apart NBONDS: found 560582 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1704.691 E(kin)=8445.681 temperature=500.508 | | Etotal =-6740.990 grad(E)=35.788 E(BOND)=2616.582 E(ANGL)=2137.957 | | E(DIHE)=1234.981 E(IMPR)=205.517 E(VDW )=562.131 E(ELEC)=-13533.486 | | E(HARM)=0.000 E(CDIH)=7.337 E(NOE )=27.990 | ------------------------------------------------------------------------------- %atoms " -109 -LEU -HD23" and "WAT1-1024-TIP3-H1 " only 1.49 A apart %atoms "WAT1-281 -TIP3-H2 " and "WAT1-290 -TIP3-H1 " only 1.48 A apart NBONDS: found 561546 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 562364 intra-atom interactions %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.43 A apart %atoms " -58 -LYS -HG1 " and " -58 -LYS -HZ1 " only 1.49 A apart %atoms "WAT1-1079-TIP3-H2 " and "WAT1-1125-TIP3-H1 " only 1.43 A apart NBONDS: found 563277 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.08 A apart %atoms " -67 -ILE -HD13" and "WAT1-625 -TIP3-H2 " only 1.49 A apart %atoms " -108 -ASN -OD1 " and "WAT1-1172-TIP3-H1 " only 1.44 A apart %atoms " -116 -HIS -HA " and "WAT1-335 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-214 -TIP3-H2 " and "WAT1-225 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-326 -TIP3-H1 " and "WAT1-332 -TIP3-H2 " only 1.50 A apart NBONDS: found 564493 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1443.083 E(kin)=8238.358 temperature=488.221 | | Etotal =-6795.275 grad(E)=36.454 E(BOND)=2624.029 E(ANGL)=2288.599 | | E(DIHE)=1223.751 E(IMPR)=202.513 E(VDW )=582.765 E(ELEC)=-13758.461 | | E(HARM)=0.000 E(CDIH)=7.358 E(NOE )=34.170 | ------------------------------------------------------------------------------- %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.08 A apart %atoms "WAT1-1231-TIP3-H2 " and "WAT1-1232-TIP3-H2 " only 1.50 A apart NBONDS: found 565782 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.29 A apart %atoms " -94 -GLU -HB1 " and "WAT1-731 -TIP3-H1 " only 1.27 A apart %atoms " -94 -GLU -O " and "WAT1-731 -TIP3-H2 " only 1.39 A apart %atoms " -100 -PRO -O " and "WAT1-1203-TIP3-H2 " only 1.38 A apart %atoms "WAT1-1231-TIP3-H2 " and "WAT1-1232-TIP3-H2 " only 1.48 A apart NBONDS: found 567096 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -31 -LYS -O " and "WAT1-1021-TIP3-H1 " only 1.45 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.29 A apart %atoms " -94 -GLU -HB1 " and "WAT1-731 -TIP3-H1 " only 1.28 A apart %atoms "WAT1-110 -TIP3-H2 " and "WAT1-615 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-254 -TIP3-H1 " and "WAT1-285 -TIP3-OH2 " only 1.50 A apart NBONDS: found 568119 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1449.158 E(kin)=8529.682 temperature=505.486 | | Etotal =-7080.524 grad(E)=35.133 E(BOND)=2422.683 E(ANGL)=2247.767 | | E(DIHE)=1224.356 E(IMPR)=208.187 E(VDW )=676.778 E(ELEC)=-13909.479 | | E(HARM)=0.000 E(CDIH)=11.113 E(NOE )=38.071 | ------------------------------------------------------------------------------- %atoms " -6 -VAL -HG13" and "WAT1-937 -TIP3-H2 " only 1.38 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.39 A apart %atoms " -94 -GLU -HB1 " and "WAT1-731 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-110 -TIP3-H2 " and "WAT1-615 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-198 -TIP3-H1 " and "WAT1-239 -TIP3-H1 " only 1.45 A apart NBONDS: found 569287 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -35 -PRO -HG1 " and "WAT1-582 -TIP3-H2 " only 1.43 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H2 " only 1.42 A apart %atoms " -60 -TRP -HB2 " and "WAT1-912 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-655 -TIP3-H1 " and "WAT1-684 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1114-TIP3-H1 " and "WAT1-1248-TIP3-H1 " only 1.47 A apart %atoms "WAT1-1160-TIP3-H2 " and "WAT1-1266-TIP3-H2 " only 1.39 A apart NBONDS: found 570776 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -35 -PRO -HG1 " and "WAT1-582 -TIP3-H2 " only 1.44 A apart NBONDS: found 572140 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1425.406 E(kin)=8392.922 temperature=497.381 | | Etotal =-6967.516 grad(E)=35.602 E(BOND)=2536.960 E(ANGL)=2267.555 | | E(DIHE)=1241.338 E(IMPR)=212.237 E(VDW )=632.787 E(ELEC)=-13897.044 | | E(HARM)=0.000 E(CDIH)=8.129 E(NOE )=30.522 | ------------------------------------------------------------------------------- NBONDS: found 573662 intra-atom interactions %atoms "WAT1-813 -TIP3-H2 " and "WAT1-826 -TIP3-H1 " only 1.44 A apart NBONDS: found 575027 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-813 -TIP3-H2 " and "WAT1-826 -TIP3-H1 " only 1.25 A apart NBONDS: found 576639 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1315.230 E(kin)=8341.479 temperature=494.332 | | Etotal =-7026.249 grad(E)=35.896 E(BOND)=2531.906 E(ANGL)=2239.175 | | E(DIHE)=1241.660 E(IMPR)=198.634 E(VDW )=622.160 E(ELEC)=-13889.804 | | E(HARM)=0.000 E(CDIH)=7.236 E(NOE )=22.785 | ------------------------------------------------------------------------------- %atoms "WAT1-386 -TIP3-H2 " and "WAT1-415 -TIP3-H2 " only 1.50 A apart NBONDS: found 578219 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-332 -TIP3-H1 " and "WAT1-370 -TIP3-H2 " only 1.49 A apart NBONDS: found 579809 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -85 -ASN -OD1 " and "WAT1-280 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-493 -TIP3-H1 " and "WAT1-502 -TIP3-OH2 " only 1.49 A apart NBONDS: found 581426 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1186.287 E(kin)=8526.139 temperature=505.276 | | Etotal =-7339.852 grad(E)=35.220 E(BOND)=2417.053 E(ANGL)=2174.847 | | E(DIHE)=1230.334 E(IMPR)=192.762 E(VDW )=650.353 E(ELEC)=-14039.282 | | E(HARM)=0.000 E(CDIH)=9.308 E(NOE )=24.772 | ------------------------------------------------------------------------------- %atoms " -39 -TYR -HN " and "WAT1-583 -TIP3-H1 " only 1.50 A apart %atoms " -101 -GLU -HG2 " and "WAT1-1205-TIP3-H2 " only 1.10 A apart NBONDS: found 582943 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -91 -SER -HN " and " -94 -GLU -HG1 " only 1.47 A apart %atoms " -98 -LYS -O " and "WAT1-797 -TIP3-H2 " only 1.50 A apart %atoms " -101 -GLU -HG2 " and "WAT1-1205-TIP3-H2 " only 1.31 A apart %atoms "WAT1-1081-TIP3-OH2 " and "WAT1-1085-TIP3-H1 " only 1.47 A apart NBONDS: found 585015 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "WAT1-707 -TIP3-H1 " and "WAT1-709 -TIP3-H2 " only 1.49 A apart NBONDS: found 587362 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1067.455 E(kin)=8435.561 temperature=499.908 | | Etotal =-7368.106 grad(E)=35.190 E(BOND)=2462.660 E(ANGL)=2248.812 | | E(DIHE)=1205.361 E(IMPR)=193.484 E(VDW )=474.312 E(ELEC)=-13989.242 | | E(HARM)=0.000 E(CDIH)=9.641 E(NOE )=26.865 | ------------------------------------------------------------------------------- %atoms " -57 -ALA -HB3 " and "WAT1-461 -TIP3-H2 " only 1.35 A apart %atoms " -87 -ASN -OD1 " and "WAT1-229 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-400 -TIP3-H1 " and "WAT1-423 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-716 -TIP3-H2 " and "WAT1-772 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-806 -TIP3-OH2 " and "WAT1-820 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-922 -TIP3-H2 " and "WAT1-955 -TIP3-H2 " only 1.48 A apart NBONDS: found 589140 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -57 -ALA -HB3 " and "WAT1-461 -TIP3-H2 " only 1.48 A apart NBONDS: found 591215 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -41 -PHE -HZ " and "WAT1-581 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-475 -TIP3-H2 " and "WAT1-509 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1183-TIP3-H1 " and "WAT1-1189-TIP3-H1 " only 1.48 A apart NBONDS: found 593134 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -41 -PHE -HZ " and "WAT1-581 -TIP3-H1 " only 1.39 A apart %atoms " -107 -SER -OG " and "WAT1-565 -TIP3-H2 " only 1.48 A apart NBONDS: found 595355 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=954.024 E(kin)=8377.652 temperature=496.476 | | Etotal =-7423.628 grad(E)=35.054 E(BOND)=2435.230 E(ANGL)=2221.598 | | E(DIHE)=1225.432 E(IMPR)=214.525 E(VDW )=467.764 E(ELEC)=-14029.429 | | E(HARM)=0.000 E(CDIH)=5.198 E(NOE )=36.052 | ------------------------------------------------------------------------------- %atoms " -79 -PHE -HA " and "WAT1-786 -TIP3-H1 " only 1.45 A apart %atoms " -94 -GLU -HG1 " and "WAT1-748 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-8 -TIP3-H2 " and "WAT1-120 -TIP3-OH2 " only 1.42 A apart %atoms "WAT1-293 -TIP3-H2 " and "WAT1-845 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-943 -TIP3-H1 " and "WAT1-1165-TIP3-H1 " only 1.48 A apart NBONDS: found 597603 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -79 -PHE -HA " and "WAT1-786 -TIP3-H1 " only 1.42 A apart %atoms " -94 -GLU -HG1 " and "WAT1-748 -TIP3-H1 " only 1.33 A apart NBONDS: found 599724 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -79 -PHE -HA " and "WAT1-786 -TIP3-H1 " only 1.48 A apart %atoms " -84 -LYS -O " and "WAT1-250 -TIP3-H1 " only 1.46 A apart NBONDS: found 602002 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=950.472 E(kin)=8454.629 temperature=501.038 | | Etotal =-7504.157 grad(E)=34.990 E(BOND)=2315.001 E(ANGL)=2236.595 | | E(DIHE)=1234.110 E(IMPR)=209.864 E(VDW )=490.850 E(ELEC)=-14005.765 | | E(HARM)=0.000 E(CDIH)=2.181 E(NOE )=13.007 | ------------------------------------------------------------------------------- %atoms " -78 -ASN -OD1 " and "WAT1-312 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-733 -TIP3-H1 " and "WAT1-750 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1134-TIP3-H2 " and "WAT1-1165-TIP3-H1 " only 1.40 A apart NBONDS: found 604105 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -7 -HIS -O " and "WAT1-1078-TIP3-H1 " only 1.47 A apart %atoms " -50 -GLN -OE1 " and "WAT1-120 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-151 -TIP3-H1 " and "WAT1-155 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1134-TIP3-H2 " and "WAT1-1165-TIP3-H1 " only 1.49 A apart NBONDS: found 606322 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -108 -ASN -OD1 " and "WAT1-1169-TIP3-H2 " only 1.46 A apart NBONDS: found 608516 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=959.655 E(kin)=8383.843 temperature=496.843 | | Etotal =-7424.188 grad(E)=34.905 E(BOND)=2386.861 E(ANGL)=2188.373 | | E(DIHE)=1202.961 E(IMPR)=215.521 E(VDW )=448.253 E(ELEC)=-13898.405 | | E(HARM)=0.000 E(CDIH)=8.141 E(NOE )=24.107 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -OD2 " and "WAT1-103 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1017-TIP3-H2 " and "WAT1-1049-TIP3-OH2 " only 1.48 A apart NBONDS: found 610514 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-400 -TIP3-H2 " and "WAT1-449 -TIP3-H2 " only 1.35 A apart NBONDS: found 613004 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -63 -GLU -OE2 " and "WAT1-661 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-400 -TIP3-H2 " and "WAT1-449 -TIP3-H2 " only 1.48 A apart NBONDS: found 615367 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=829.426 E(kin)=8384.560 temperature=496.885 | | Etotal =-7555.134 grad(E)=34.741 E(BOND)=2372.224 E(ANGL)=2218.864 | | E(DIHE)=1194.446 E(IMPR)=217.019 E(VDW )=572.766 E(ELEC)=-14164.748 | | E(HARM)=0.000 E(CDIH)=9.736 E(NOE )=24.559 | ------------------------------------------------------------------------------- %atoms " -1 -MET -HB1 " and "WAT1-1226-TIP3-H1 " only 1.41 A apart %atoms " -48 -TRP -HE3 " and "WAT1-153 -TIP3-H2 " only 1.39 A apart %atoms " -56 -GLU -HB1 " and "WAT1-697 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-631 -TIP3-H1 " and "WAT1-700 -TIP3-H2 " only 1.45 A apart NBONDS: found 617443 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -1 -MET -HB1 " and "WAT1-1226-TIP3-H1 " only 1.41 A apart %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.48 A apart %atoms " -48 -TRP -HE3 " and "WAT1-153 -TIP3-H2 " only 1.33 A apart %atoms " -56 -GLU -HB1 " and "WAT1-697 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-631 -TIP3-H1 " and "WAT1-700 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-956 -TIP3-H2 " and "WAT1-957 -TIP3-H1 " only 1.42 A apart NBONDS: found 619815 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -48 -TRP -HE3 " and "WAT1-153 -TIP3-H2 " only 1.36 A apart %atoms "WAT1-585 -TIP3-H1 " and "WAT1-623 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1090-TIP3-H2 " and "WAT1-1213-TIP3-OH2 " only 1.49 A apart NBONDS: found 622318 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=835.892 E(kin)=8452.441 temperature=500.908 | | Etotal =-7616.548 grad(E)=34.778 E(BOND)=2304.002 E(ANGL)=2238.386 | | E(DIHE)=1212.155 E(IMPR)=220.161 E(VDW )=612.509 E(ELEC)=-14229.034 | | E(HARM)=0.000 E(CDIH)=8.818 E(NOE )=16.455 | ------------------------------------------------------------------------------- %atoms " -54 -GLU -HG2 " and "WAT1-25 -TIP3-H2 " only 1.49 A apart %atoms " -61 -ILE -O " and "WAT1-692 -TIP3-H2 " only 1.48 A apart %atoms " -108 -ASN -O " and "WAT1-1173-TIP3-H2 " only 1.49 A apart %atoms "WAT1-395 -TIP3-OH2 " and "WAT1-618 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-445 -TIP3-H1 " and "WAT1-458 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-802 -TIP3-H1 " and "WAT1-820 -TIP3-H2 " only 1.41 A apart NBONDS: found 624732 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -54 -GLU -HG2 " and "WAT1-25 -TIP3-H2 " only 1.36 A apart %atoms " -60 -TRP -HE3 " and "WAT1-934 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-50 -TIP3-H1 " and "WAT1-54 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-553 -TIP3-H1 " and "WAT1-703 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-617 -TIP3-H2 " and "WAT1-622 -TIP3-H2 " only 1.41 A apart NBONDS: found 626795 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -54 -GLU -HG2 " and "WAT1-25 -TIP3-H2 " only 1.30 A apart %atoms " -55 -LEU -HD21" and " -61 -ILE -HG12" only 1.44 A apart NBONDS: found 628902 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=808.758 E(kin)=8437.612 temperature=500.029 | | Etotal =-7628.855 grad(E)=34.889 E(BOND)=2367.241 E(ANGL)=2190.805 | | E(DIHE)=1199.084 E(IMPR)=201.828 E(VDW )=565.433 E(ELEC)=-14176.979 | | E(HARM)=0.000 E(CDIH)=9.197 E(NOE )=14.536 | ------------------------------------------------------------------------------- %atoms " -54 -GLU -HB1 " and " -58 -LYS -HZ3 " only 1.42 A apart %atoms " -54 -GLU -HG2 " and "WAT1-25 -TIP3-H2 " only 1.49 A apart %atoms " -55 -LEU -HD21" and " -61 -ILE -HG12" only 1.47 A apart %atoms " -59 -HIS -HE1 " and "WAT1-508 -TIP3-H1 " only 1.50 A apart %atoms " -77 -ILE -HG22" and "WAT1-312 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-50 -TIP3-OH2 " and "WAT1-52 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-218 -TIP3-H1 " and "WAT1-262 -TIP3-H1 " only 1.46 A apart NBONDS: found 630926 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -54 -GLU -HB1 " and " -58 -LYS -HZ3 " only 1.28 A apart %atoms " -77 -ILE -HG22" and "WAT1-312 -TIP3-H1 " only 1.36 A apart %atoms " -101 -GLU -HG2 " and "WAT1-1206-TIP3-H1 " only 1.40 A apart %atoms "WAT1-194 -TIP3-H2 " and "WAT1-219 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-207 -TIP3-H2 " and "WAT1-232 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-218 -TIP3-H1 " and "WAT1-262 -TIP3-H1 " only 1.34 A apart NBONDS: found 632962 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -54 -GLU -HB1 " and " -58 -LYS -HZ3 " only 1.46 A apart %atoms " -60 -TRP -O " and "WAT1-638 -TIP3-H1 " only 1.50 A apart %atoms " -77 -ILE -HG22" and "WAT1-312 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-207 -TIP3-H2 " and "WAT1-232 -TIP3-H2 " only 1.26 A apart %atoms "WAT1-526 -TIP3-H2 " and "WAT1-556 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-555 -TIP3-H2 " and "WAT1-959 -TIP3-H1 " only 1.45 A apart NBONDS: found 634996 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -96 -GLN -OE1 " and "WAT1-605 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-207 -TIP3-H2 " and "WAT1-232 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-633 -TIP3-H2 " and "WAT1-639 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-735 -TIP3-H1 " and "WAT1-760 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-784 -TIP3-H1 " and "WAT1-793 -TIP3-H2 " only 1.50 A apart NBONDS: found 636859 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=652.948 E(kin)=8422.726 temperature=499.147 | | Etotal =-7769.777 grad(E)=34.704 E(BOND)=2341.071 E(ANGL)=2222.518 | | E(DIHE)=1207.600 E(IMPR)=249.675 E(VDW )=485.047 E(ELEC)=-14311.509 | | E(HARM)=0.000 E(CDIH)=7.325 E(NOE )=28.496 | ------------------------------------------------------------------------------- %atoms " -26 -ASP -OD1 " and "WAT1-990 -TIP3-H2 " only 1.43 A apart %atoms " -33 -THR -OG1 " and "WAT1-988 -TIP3-H2 " only 1.46 A apart %atoms " -46 -ASP -HB2 " and " -50 -GLN -HG1 " only 1.44 A apart %atoms " -74 -THR -HG23" and "WAT1-173 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-735 -TIP3-H1 " and "WAT1-760 -TIP3-H2 " only 1.41 A apart NBONDS: found 638763 intra-atom interactions NBONDS: found 5 nonbonded violations NBONDS: found 640501 intra-atom interactions %atoms " -20 -ASN -OD1 " and "WAT1-104 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-390 -TIP3-H1 " and "WAT1-430 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-784 -TIP3-H2 " and "WAT1-806 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1002-TIP3-H2 " and "WAT1-1045-TIP3-H1 " only 1.49 A apart NBONDS: found 642662 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=630.863 E(kin)=8585.050 temperature=508.767 | | Etotal =-7954.186 grad(E)=33.891 E(BOND)=2234.185 E(ANGL)=2157.368 | | E(DIHE)=1203.247 E(IMPR)=200.453 E(VDW )=442.745 E(ELEC)=-14219.069 | | E(HARM)=0.000 E(CDIH)=3.123 E(NOE )=23.762 | ------------------------------------------------------------------------------- %atoms " -38 -SER -OG " and "WAT1-429 -TIP3-H2 " only 1.48 A apart %atoms " -50 -GLN -OE1 " and "WAT1-27 -TIP3-H1 " only 1.49 A apart %atoms " -97 -GLY -O " and "WAT1-829 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-2 -TIP3-H2 " and "WAT1-366 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-659 -TIP3-OH2 " and "WAT1-682 -TIP3-H1 " only 1.49 A apart NBONDS: found 644823 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -56 -GLU -OE2 " and "WAT1-662 -TIP3-H2 " only 1.50 A apart %atoms " -81 -GLN -OE1 " and "WAT1-314 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1028-TIP3-H1 " and "WAT1-1047-TIP3-H1 " only 1.47 A apart %atoms "WAT1-1087-TIP3-H1 " and "WAT1-1088-TIP3-H1 " only 1.46 A apart NBONDS: found 646748 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -1 -MET -O " and "WAT1-1219-TIP3-H2 " only 1.47 A apart %atoms " -89 -GLN -O " and "WAT1-738 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-420 -TIP3-H1 " and "WAT1-434 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-457 -TIP3-OH2 " and "WAT1-470 -TIP3-H1 " only 1.47 A apart NBONDS: found 648753 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=510.106 E(kin)=8354.171 temperature=495.085 | | Etotal =-7844.065 grad(E)=34.899 E(BOND)=2366.102 E(ANGL)=2236.093 | | E(DIHE)=1200.126 E(IMPR)=210.897 E(VDW )=473.585 E(ELEC)=-14371.516 | | E(HARM)=0.000 E(CDIH)=9.261 E(NOE )=31.386 | ------------------------------------------------------------------------------- %atoms " -44 -ARG -HA " and " -44 -ARG -HH11" only 1.43 A apart %atoms " -67 -ILE -HG22" and "WAT1-684 -TIP3-H2 " only 1.47 A apart NBONDS: found 650735 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -2 -ALA -O " and "WAT1-1135-TIP3-H1 " only 1.45 A apart %atoms " -12 -LEU -HD12" and " -23 -ILE -HB " only 1.43 A apart %atoms " -44 -ARG -HA " and " -44 -ARG -HH11" only 1.37 A apart %atoms " -67 -ILE -HG22" and "WAT1-684 -TIP3-H2 " only 1.46 A apart %atoms " -94 -GLU -HG2 " and "WAT1-740 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-276 -TIP3-H2 " and "WAT1-281 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1124-TIP3-H2 " and "WAT1-1222-TIP3-OH2 " only 1.47 A apart NBONDS: found 652838 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -12 -LEU -HD12" and " -23 -ILE -HB " only 1.43 A apart %atoms " -79 -PHE -HE1 " and " -95 -ALA -HB1 " only 1.48 A apart %atoms " -94 -GLU -HG2 " and "WAT1-740 -TIP3-H1 " only 1.47 A apart %atoms " -108 -ASN -O " and "WAT1-965 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-276 -TIP3-H2 " and "WAT1-281 -TIP3-H1 " only 1.41 A apart NBONDS: found 654825 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=450.205 E(kin)=8396.691 temperature=497.604 | | Etotal =-7946.485 grad(E)=34.497 E(BOND)=2301.671 E(ANGL)=2208.934 | | E(DIHE)=1201.903 E(IMPR)=211.361 E(VDW )=627.925 E(ELEC)=-14526.917 | | E(HARM)=0.000 E(CDIH)=8.644 E(NOE )=19.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.01243 0.01770 -0.00379 ang. mom. [amu A/ps] :-203703.85899-211762.44407-198610.64486 kin. ener. [Kcal/mol] : 0.32623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 9483 exclusions and 4748 interactions(1-4) %atoms " -12 -LEU -HD12" and " -23 -ILE -HB " only 1.50 A apart %atoms " -33 -THR -OG1 " and "WAT1-988 -TIP3-H2 " only 1.49 A apart %atoms " -54 -GLU -OE2 " and "WAT1-469 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-276 -TIP3-H2 " and "WAT1-281 -TIP3-H1 " only 1.49 A apart NBONDS: found 655554 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1399.074 E(kin)=8346.757 temperature=494.645 | | Etotal =-6947.683 grad(E)=34.955 E(BOND)=2301.671 E(ANGL)=2501.104 | | E(DIHE)=1802.854 E(IMPR)=317.042 E(VDW )=627.925 E(ELEC)=-14526.917 | | E(HARM)=0.000 E(CDIH)=8.644 E(NOE )=19.994 | ------------------------------------------------------------------------------- %atoms "WAT1-1224-TIP3-H2 " and "WAT1-1234-TIP3-H2 " only 1.46 A apart NBONDS: found 655413 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -10 -PHE -HB2 " and "WAT1-636 -TIP3-H1 " only 1.39 A apart %atoms " -84 -LYS -HB1 " and "WAT1-251 -TIP3-H2 " only 1.49 A apart %atoms " -114 -HIS -O " and "WAT1-413 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-491 -TIP3-H1 " and "WAT1-498 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1060-TIP3-H2 " and "WAT1-1231-TIP3-H1 " only 1.49 A apart %atoms "WAT1-1224-TIP3-H2 " and "WAT1-1234-TIP3-H2 " only 1.38 A apart NBONDS: found 655077 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms "WAT1-625 -TIP3-H2 " and "WAT1-628 -TIP3-OH2 " only 1.49 A apart NBONDS: found 654863 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1433.939 E(kin)=8478.435 temperature=502.449 | | Etotal =-7044.496 grad(E)=36.296 E(BOND)=2431.138 E(ANGL)=2279.850 | | E(DIHE)=1756.973 E(IMPR)=253.222 E(VDW )=511.536 E(ELEC)=-14301.370 | | E(HARM)=0.000 E(CDIH)=5.619 E(NOE )=18.537 | ------------------------------------------------------------------------------- NBONDS: found 654562 intra-atom interactions %atoms " -4 -SER -OG " and "WAT1-1162-TIP3-H2 " only 1.44 A apart NBONDS: found 654151 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -11 -ILE -HD11" and "WAT1-1013-TIP3-H1 " only 1.47 A apart %atoms " -109 -LEU -HD12" and "WAT1-1039-TIP3-H2 " only 1.45 A apart %atoms "WAT1-146 -TIP3-H2 " and "WAT1-170 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-907 -TIP3-OH2 " and "WAT1-914 -TIP3-H2 " only 1.47 A apart NBONDS: found 653749 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1139.866 E(kin)=8464.528 temperature=501.625 | | Etotal =-7324.662 grad(E)=33.924 E(BOND)=2502.248 E(ANGL)=2114.122 | | E(DIHE)=1726.820 E(IMPR)=241.565 E(VDW )=381.205 E(ELEC)=-14323.332 | | E(HARM)=0.000 E(CDIH)=5.365 E(NOE )=27.344 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.00656 -0.02597 0.00692 ang. mom. [amu A/ps] : 83733.37105 538637.64073 66666.63937 kin. ener. [Kcal/mol] : 0.51762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=961.250 E(kin)=7862.598 temperature=465.953 | | Etotal =-6901.348 grad(E)=34.472 E(BOND)=2502.248 E(ANGL)=2416.654 | | E(DIHE)=1726.820 E(IMPR)=362.347 E(VDW )=381.205 E(ELEC)=-14323.332 | | E(HARM)=0.000 E(CDIH)=5.365 E(NOE )=27.344 | ------------------------------------------------------------------------------- %atoms " -4 -SER -OG " and "WAT1-1162-TIP3-H2 " only 1.47 A apart %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.42 A apart %atoms " -104 -PHE -O " and "WAT1-1000-TIP3-H2 " only 1.48 A apart %atoms "WAT1-549 -TIP3-H1 " and "WAT1-599 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-956 -TIP3-H2 " and "WAT1-1163-TIP3-H1 " only 1.48 A apart NBONDS: found 653609 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-112 -TIP3-OH2 " and "WAT1-589 -TIP3-H2 " only 1.48 A apart NBONDS: found 653767 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -35 -PRO -HB1 " and "WAT1-612 -TIP3-H2 " only 1.49 A apart %atoms " -39 -TYR -O " and "WAT1-616 -TIP3-H1 " only 1.47 A apart %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.20 A apart NBONDS: found 653923 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=722.378 E(kin)=8019.496 temperature=475.251 | | Etotal =-7297.117 grad(E)=35.060 E(BOND)=2386.297 E(ANGL)=2264.810 | | E(DIHE)=1716.479 E(IMPR)=282.425 E(VDW )=520.409 E(ELEC)=-14501.624 | | E(HARM)=0.000 E(CDIH)=8.235 E(NOE )=25.851 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.11 A apart %atoms "WAT1-14 -TIP3-OH2 " and "WAT1-141 -TIP3-H2 " only 1.49 A apart NBONDS: found 653822 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.15 A apart NBONDS: found 653877 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.40 A apart %atoms " -77 -ILE -HG22" and "WAT1-127 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-38 -TIP3-H2 " and "WAT1-202 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-1098-TIP3-H2 " and "WAT1-1106-TIP3-H1 " only 1.47 A apart NBONDS: found 654179 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=449.681 E(kin)=8005.291 temperature=474.409 | | Etotal =-7555.610 grad(E)=33.363 E(BOND)=2552.887 E(ANGL)=2069.161 | | E(DIHE)=1732.740 E(IMPR)=265.452 E(VDW )=419.558 E(ELEC)=-14628.112 | | E(HARM)=0.000 E(CDIH)=12.677 E(NOE )=20.027 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.00459 0.01559 -0.01636 ang. mom. [amu A/ps] :-222592.00127 111221.90386 -8123.48732 kin. ener. [Kcal/mol] : 0.35991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=437.461 E(kin)=7553.763 temperature=447.651 | | Etotal =-7116.302 grad(E)=34.091 E(BOND)=2552.887 E(ANGL)=2375.743 | | E(DIHE)=1732.740 E(IMPR)=398.178 E(VDW )=419.558 E(ELEC)=-14628.112 | | E(HARM)=0.000 E(CDIH)=12.677 E(NOE )=20.027 | ------------------------------------------------------------------------------- %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.41 A apart %atoms " -77 -ILE -HG22" and "WAT1-127 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-1080-TIP3-H2 " and "WAT1-1094-TIP3-H1 " only 1.34 A apart %atoms "WAT1-1084-TIP3-OH2 " and "WAT1-1092-TIP3-H2 " only 1.47 A apart NBONDS: found 654068 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "WAT1-746 -TIP3-H1 " and "WAT1-770 -TIP3-OH2 " only 1.46 A apart NBONDS: found 654096 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-80.500 E(kin)=7578.124 temperature=449.094 | | Etotal =-7658.624 grad(E)=34.865 E(BOND)=2440.067 E(ANGL)=2022.134 | | E(DIHE)=1736.553 E(IMPR)=301.311 E(VDW )=429.442 E(ELEC)=-14608.255 | | E(HARM)=0.000 E(CDIH)=3.727 E(NOE )=16.395 | ------------------------------------------------------------------------------- %atoms " -35 -PRO -HB1 " and "WAT1-612 -TIP3-H2 " only 1.47 A apart %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.45 A apart NBONDS: found 654315 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -35 -PRO -HB1 " and "WAT1-612 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1090-TIP3-H2 " and "WAT1-1213-TIP3-OH2 " only 1.48 A apart NBONDS: found 654635 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -35 -PRO -HB1 " and "WAT1-612 -TIP3-H2 " only 1.47 A apart %atoms " -109 -LEU -HD12" and "WAT1-1039-TIP3-H2 " only 1.44 A apart NBONDS: found 654674 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-354.131 E(kin)=7592.866 temperature=449.968 | | Etotal =-7946.997 grad(E)=33.286 E(BOND)=2557.922 E(ANGL)=1782.834 | | E(DIHE)=1722.503 E(IMPR)=291.673 E(VDW )=371.807 E(ELEC)=-14700.102 | | E(HARM)=0.000 E(CDIH)=2.226 E(NOE )=24.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00253 0.00085 0.01250 ang. mom. [amu A/ps] : 215348.05412-126509.04893 89550.90174 kin. ener. [Kcal/mol] : 0.11053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-407.677 E(kin)=7128.300 temperature=422.437 | | Etotal =-7535.977 grad(E)=34.079 E(BOND)=2557.922 E(ANGL)=2048.018 | | E(DIHE)=1722.503 E(IMPR)=437.509 E(VDW )=371.807 E(ELEC)=-14700.102 | | E(HARM)=0.000 E(CDIH)=2.226 E(NOE )=24.140 | ------------------------------------------------------------------------------- %atoms " -107 -SER -OG " and "WAT1-565 -TIP3-H2 " only 1.46 A apart %atoms " -109 -LEU -HD12" and "WAT1-1039-TIP3-H2 " only 1.41 A apart NBONDS: found 654993 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -58 -LYS -HB1 " and " -61 -ILE -HD12" only 1.49 A apart %atoms " -109 -LEU -HD12" and "WAT1-1039-TIP3-H2 " only 1.43 A apart NBONDS: found 655370 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-331 -TIP3-H1 " and "WAT1-376 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-399 -TIP3-OH2 " and "WAT1-401 -TIP3-H2 " only 1.47 A apart NBONDS: found 655491 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-877.799 E(kin)=7196.377 temperature=426.471 | | Etotal =-8074.176 grad(E)=34.699 E(BOND)=2445.650 E(ANGL)=1885.784 | | E(DIHE)=1713.600 E(IMPR)=322.377 E(VDW )=467.524 E(ELEC)=-14921.096 | | E(HARM)=0.000 E(CDIH)=2.117 E(NOE )=9.866 | ------------------------------------------------------------------------------- NBONDS: found 655691 intra-atom interactions %atoms "WAT1-298 -TIP3-H2 " and "WAT1-315 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-354 -TIP3-H2 " and "WAT1-379 -TIP3-H2 " only 1.40 A apart NBONDS: found 656234 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-443 -TIP3-OH2 " and "WAT1-468 -TIP3-H1 " only 1.50 A apart NBONDS: found 656772 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1136.715 E(kin)=7131.609 temperature=422.633 | | Etotal =-8268.324 grad(E)=33.110 E(BOND)=2532.172 E(ANGL)=1728.076 | | E(DIHE)=1716.635 E(IMPR)=318.658 E(VDW )=441.965 E(ELEC)=-15029.121 | | E(HARM)=0.000 E(CDIH)=6.337 E(NOE )=16.954 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01301 0.01721 0.02955 ang. mom. [amu A/ps] : 125506.80860 253332.33346-429581.68126 kin. ener. [Kcal/mol] : 0.90548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-919.421 E(kin)=6934.047 temperature=410.925 | | Etotal =-7853.468 grad(E)=34.105 E(BOND)=2532.172 E(ANGL)=1983.601 | | E(DIHE)=1716.635 E(IMPR)=477.988 E(VDW )=441.965 E(ELEC)=-15029.121 | | E(HARM)=0.000 E(CDIH)=6.337 E(NOE )=16.954 | ------------------------------------------------------------------------------- %atoms " -33 -THR -OG1 " and "WAT1-988 -TIP3-H2 " only 1.45 A apart NBONDS: found 656455 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-988 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1081-TIP3-H2 " and "WAT1-1096-TIP3-H2 " only 1.47 A apart NBONDS: found 656407 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1786.233 E(kin)=6753.898 temperature=400.249 | | Etotal =-8540.131 grad(E)=34.163 E(BOND)=2295.005 E(ANGL)=1795.533 | | E(DIHE)=1721.908 E(IMPR)=342.621 E(VDW )=480.854 E(ELEC)=-15191.631 | | E(HARM)=0.000 E(CDIH)=3.251 E(NOE )=12.329 | ------------------------------------------------------------------------------- %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.50 A apart %atoms " -42 -TRP -HZ3 " and "WAT1-150 -TIP3-H1 " only 1.49 A apart %atoms " -48 -TRP -HH2 " and "WAT1-190 -TIP3-H1 " only 1.47 A apart NBONDS: found 656625 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -108 -ASN -OD1 " and "WAT1-1172-TIP3-H1 " only 1.50 A apart %atoms "WAT1-355 -TIP3-H1 " and "WAT1-377 -TIP3-OH2 " only 1.49 A apart NBONDS: found 656808 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -39 -TYR -O " and "WAT1-616 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1064-TIP3-H1 " and "WAT1-1103-TIP3-H2 " only 1.47 A apart %atoms "WAT1-1199-TIP3-H1 " and "WAT1-1200-TIP3-H1 " only 1.49 A apart %atoms "WAT1-1249-TIP3-OH2 " and "WAT1-1266-TIP3-H1 " only 1.48 A apart NBONDS: found 656978 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2041.748 E(kin)=6806.537 temperature=403.369 | | Etotal =-8848.285 grad(E)=31.704 E(BOND)=2366.421 E(ANGL)=1601.017 | | E(DIHE)=1727.083 E(IMPR)=315.728 E(VDW )=556.317 E(ELEC)=-15436.640 | | E(HARM)=0.000 E(CDIH)=2.305 E(NOE )=19.484 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01792 -0.03702 -0.00783 ang. mom. [amu A/ps] :-283812.31423-139837.29390 82550.00551 kin. ener. [Kcal/mol] : 1.18602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-2137.753 E(kin)=6314.836 temperature=374.230 | | Etotal =-8452.589 grad(E)=32.839 E(BOND)=2366.421 E(ANGL)=1838.850 | | E(DIHE)=1727.083 E(IMPR)=473.591 E(VDW )=556.317 E(ELEC)=-15436.640 | | E(HARM)=0.000 E(CDIH)=2.305 E(NOE )=19.484 | ------------------------------------------------------------------------------- %atoms " -28 -ILE -HD12" and "WAT1-1094-TIP3-H2 " only 1.34 A apart %atoms " -74 -THR -HA " and "WAT1-312 -TIP3-H1 " only 1.47 A apart %atoms " -107 -SER -OG " and "WAT1-565 -TIP3-H2 " only 1.46 A apart NBONDS: found 657390 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -28 -ILE -HD12" and "WAT1-1094-TIP3-H2 " only 1.29 A apart %atoms " -74 -THR -HA " and "WAT1-312 -TIP3-H1 " only 1.44 A apart NBONDS: found 657861 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2622.677 E(kin)=6309.605 temperature=373.920 | | Etotal =-8932.282 grad(E)=33.637 E(BOND)=2210.283 E(ANGL)=1684.422 | | E(DIHE)=1727.935 E(IMPR)=311.034 E(VDW )=574.031 E(ELEC)=-15456.668 | | E(HARM)=0.000 E(CDIH)=4.928 E(NOE )=11.754 | ------------------------------------------------------------------------------- %atoms " -28 -ILE -HD12" and "WAT1-1094-TIP3-H2 " only 1.41 A apart %atoms " -85 -ASN -OD1 " and "WAT1-283 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-883 -TIP3-OH2 " and "WAT1-938 -TIP3-H1 " only 1.50 A apart NBONDS: found 658160 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 658811 intra-atom interactions %atoms " -41 -PHE -HD1 " and "WAT1-613 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-84 -TIP3-H1 " and "WAT1-86 -TIP3-OH2 " only 1.49 A apart NBONDS: found 659455 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2871.469 E(kin)=6399.268 temperature=379.233 | | Etotal =-9270.737 grad(E)=31.384 E(BOND)=2243.390 E(ANGL)=1523.884 | | E(DIHE)=1736.310 E(IMPR)=296.071 E(VDW )=580.235 E(ELEC)=-15661.331 | | E(HARM)=0.000 E(CDIH)=1.004 E(NOE )=9.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00044 0.05806 -0.04296 ang. mom. [amu A/ps] : 43957.02852-228034.86547 118074.15072 kin. ener. [Kcal/mol] : 3.52944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-2975.478 E(kin)=5921.248 temperature=350.905 | | Etotal =-8896.725 grad(E)=32.744 E(BOND)=2243.390 E(ANGL)=1749.860 | | E(DIHE)=1736.310 E(IMPR)=444.107 E(VDW )=580.235 E(ELEC)=-15661.331 | | E(HARM)=0.000 E(CDIH)=1.004 E(NOE )=9.699 | ------------------------------------------------------------------------------- %atoms " -3 -ALA -O " and "WAT1-940 -TIP3-H1 " only 1.48 A apart %atoms " -41 -PHE -HD1 " and "WAT1-613 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-785 -TIP3-H2 " and "WAT1-842 -TIP3-OH2 " only 1.49 A apart NBONDS: found 660107 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -10 -PHE -HB2 " and "WAT1-636 -TIP3-H1 " only 1.39 A apart %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-387 -TIP3-H1 " and "WAT1-390 -TIP3-OH2 " only 1.48 A apart NBONDS: found 660478 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3560.250 E(kin)=5916.294 temperature=350.611 | | Etotal =-9476.544 grad(E)=33.098 E(BOND)=2010.570 E(ANGL)=1614.950 | | E(DIHE)=1738.257 E(IMPR)=300.792 E(VDW )=652.393 E(ELEC)=-15809.185 | | E(HARM)=0.000 E(CDIH)=5.673 E(NOE )=10.007 | ------------------------------------------------------------------------------- %atoms " -10 -PHE -HB2 " and "WAT1-636 -TIP3-H1 " only 1.48 A apart %atoms " -10 -PHE -O " and "WAT1-1098-TIP3-H1 " only 1.48 A apart NBONDS: found 661112 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 661609 intra-atom interactions %atoms "WAT1-1049-TIP3-H1 " and "WAT1-1197-TIP3-H1 " only 1.49 A apart NBONDS: found 662074 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3797.570 E(kin)=6042.404 temperature=358.085 | | Etotal =-9839.974 grad(E)=30.522 E(BOND)=2052.233 E(ANGL)=1422.419 | | E(DIHE)=1719.458 E(IMPR)=304.437 E(VDW )=601.455 E(ELEC)=-15956.796 | | E(HARM)=0.000 E(CDIH)=1.352 E(NOE )=15.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01808 0.00301 -0.02693 ang. mom. [amu A/ps] : 162589.25435 48042.46622-169478.07420 kin. ener. [Kcal/mol] : 0.71799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-4084.339 E(kin)=5414.995 temperature=320.903 | | Etotal =-9499.334 grad(E)=32.186 E(BOND)=2052.233 E(ANGL)=1634.161 | | E(DIHE)=1719.458 E(IMPR)=433.335 E(VDW )=601.455 E(ELEC)=-15956.796 | | E(HARM)=0.000 E(CDIH)=1.352 E(NOE )=15.467 | ------------------------------------------------------------------------------- NBONDS: found 662091 intra-atom interactions %atoms " -87 -ASN -OD1 " and "WAT1-243 -TIP3-H2 " only 1.46 A apart NBONDS: found 662380 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4511.299 E(kin)=5471.593 temperature=324.257 | | Etotal =-9982.892 grad(E)=32.145 E(BOND)=1984.797 E(ANGL)=1476.550 | | E(DIHE)=1733.187 E(IMPR)=271.938 E(VDW )=629.303 E(ELEC)=-16101.827 | | E(HARM)=0.000 E(CDIH)=4.983 E(NOE )=18.178 | ------------------------------------------------------------------------------- %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.50 A apart NBONDS: found 662502 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 662703 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4757.042 E(kin)=5595.838 temperature=331.620 | | Etotal =-10352.880 grad(E)=29.714 E(BOND)=2004.501 E(ANGL)=1275.859 | | E(DIHE)=1737.831 E(IMPR)=290.023 E(VDW )=706.365 E(ELEC)=-16383.831 | | E(HARM)=0.000 E(CDIH)=2.705 E(NOE )=13.668 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01665 0.01957 -0.01278 ang. mom. [amu A/ps] :-113375.16747 -55514.69917-220476.60021 kin. ener. [Kcal/mol] : 0.55711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-4959.556 E(kin)=5091.909 temperature=301.756 | | Etotal =-10051.464 grad(E)=31.656 E(BOND)=2004.501 E(ANGL)=1463.417 | | E(DIHE)=1737.831 E(IMPR)=403.880 E(VDW )=706.365 E(ELEC)=-16383.831 | | E(HARM)=0.000 E(CDIH)=2.705 E(NOE )=13.668 | ------------------------------------------------------------------------------- NBONDS: found 662988 intra-atom interactions %atoms " -96 -GLN -OE1 " and "WAT1-1187-TIP3-H1 " only 1.49 A apart %atoms "WAT1-728 -TIP3-H2 " and "WAT1-771 -TIP3-H1 " only 1.45 A apart NBONDS: found 663269 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.47 A apart NBONDS: found 663520 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5446.272 E(kin)=5024.800 temperature=297.779 | | Etotal =-10471.072 grad(E)=32.193 E(BOND)=1891.735 E(ANGL)=1371.676 | | E(DIHE)=1703.273 E(IMPR)=261.191 E(VDW )=722.289 E(ELEC)=-16435.458 | | E(HARM)=0.000 E(CDIH)=2.069 E(NOE )=12.152 | ------------------------------------------------------------------------------- %atoms " -108 -ASN -O " and "WAT1-965 -TIP3-H2 " only 1.47 A apart NBONDS: found 663795 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -10 -PHE -HB2 " and "WAT1-636 -TIP3-H1 " only 1.38 A apart NBONDS: found 664262 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5738.586 E(kin)=5186.513 temperature=307.363 | | Etotal =-10925.099 grad(E)=29.478 E(BOND)=1861.799 E(ANGL)=1179.278 | | E(DIHE)=1692.359 E(IMPR)=244.697 E(VDW )=712.185 E(ELEC)=-16634.134 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=15.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00478 -0.01798 0.01521 ang. mom. [amu A/ps] :-103116.29114 -4404.96005 231856.33406 kin. ener. [Kcal/mol] : 0.39068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-6081.234 E(kin)=4579.228 temperature=271.374 | | Etotal =-10660.462 grad(E)=31.684 E(BOND)=1861.799 E(ANGL)=1352.962 | | E(DIHE)=1692.359 E(IMPR)=335.650 E(VDW )=712.185 E(ELEC)=-16634.134 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=15.776 | ------------------------------------------------------------------------------- NBONDS: found 664871 intra-atom interactions %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.49 A apart NBONDS: found 665302 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6441.513 E(kin)=4673.300 temperature=276.949 | | Etotal =-11114.813 grad(E)=32.053 E(BOND)=1719.780 E(ANGL)=1234.319 | | E(DIHE)=1703.598 E(IMPR)=259.917 E(VDW )=754.746 E(ELEC)=-16801.450 | | E(HARM)=0.000 E(CDIH)=2.074 E(NOE )=12.204 | ------------------------------------------------------------------------------- %atoms " -36 -LEU -O " and "WAT1-469 -TIP3-H2 " only 1.43 A apart NBONDS: found 665942 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -61 -ILE -O " and "WAT1-692 -TIP3-H2 " only 1.50 A apart NBONDS: found 666501 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6668.604 E(kin)=4644.800 temperature=275.260 | | Etotal =-11313.405 grad(E)=30.282 E(BOND)=1812.430 E(ANGL)=1145.308 | | E(DIHE)=1705.798 E(IMPR)=246.577 E(VDW )=824.525 E(ELEC)=-17064.441 | | E(HARM)=0.000 E(CDIH)=4.997 E(NOE )=11.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00343 -0.02254 -0.03757 ang. mom. [amu A/ps] :-124472.21572 -6567.34922-186989.10464 kin. ener. [Kcal/mol] : 1.30692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-6789.232 E(kin)=4262.751 temperature=252.619 | | Etotal =-11051.983 grad(E)=32.940 E(BOND)=1812.430 E(ANGL)=1314.186 | | E(DIHE)=1705.798 E(IMPR)=339.121 E(VDW )=824.525 E(ELEC)=-17064.441 | | E(HARM)=0.000 E(CDIH)=4.997 E(NOE )=11.401 | ------------------------------------------------------------------------------- %atoms " -45 -ALA -HB2 " and "WAT1-589 -TIP3-H1 " only 1.44 A apart NBONDS: found 667374 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -31 -LYS -O " and "WAT1-1021-TIP3-H1 " only 1.48 A apart %atoms " -45 -ALA -HB2 " and "WAT1-589 -TIP3-H1 " only 1.44 A apart NBONDS: found 667594 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7362.709 E(kin)=4245.504 temperature=251.597 | | Etotal =-11608.213 grad(E)=32.082 E(BOND)=1684.367 E(ANGL)=1190.033 | | E(DIHE)=1697.727 E(IMPR)=250.523 E(VDW )=817.391 E(ELEC)=-17259.982 | | E(HARM)=0.000 E(CDIH)=2.802 E(NOE )=8.927 | ------------------------------------------------------------------------------- %atoms " -45 -ALA -HB2 " and "WAT1-589 -TIP3-H1 " only 1.49 A apart NBONDS: found 667799 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -86 -GLN -OE1 " and "WAT1-303 -TIP3-H1 " only 1.47 A apart NBONDS: found 668200 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7646.212 E(kin)=4293.317 temperature=254.430 | | Etotal =-11939.529 grad(E)=30.333 E(BOND)=1680.458 E(ANGL)=1035.428 | | E(DIHE)=1702.054 E(IMPR)=257.677 E(VDW )=834.103 E(ELEC)=-17464.832 | | E(HARM)=0.000 E(CDIH)=1.230 E(NOE )=14.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01233 0.00383 -0.00169 ang. mom. [amu A/ps] : 152756.15179-108105.18793 98142.90888 kin. ener. [Kcal/mol] : 0.11468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-7982.966 E(kin)=3767.803 temperature=223.287 | | Etotal =-11750.768 grad(E)=32.815 E(BOND)=1680.458 E(ANGL)=1195.421 | | E(DIHE)=1702.054 E(IMPR)=286.444 E(VDW )=834.103 E(ELEC)=-17464.832 | | E(HARM)=0.000 E(CDIH)=1.230 E(NOE )=14.353 | ------------------------------------------------------------------------------- %atoms " -35 -PRO -O " and "WAT1-464 -TIP3-H2 " only 1.46 A apart %atoms " -104 -PHE -O " and "WAT1-1000-TIP3-H2 " only 1.49 A apart NBONDS: found 668668 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8395.607 E(kin)=3819.231 temperature=226.335 | | Etotal =-12214.838 grad(E)=32.169 E(BOND)=1568.819 E(ANGL)=1090.439 | | E(DIHE)=1693.174 E(IMPR)=231.782 E(VDW )=891.326 E(ELEC)=-17703.304 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=11.801 | ------------------------------------------------------------------------------- NBONDS: found 669464 intra-atom interactions %atoms " -108 -ASN -O " and "WAT1-965 -TIP3-H2 " only 1.50 A apart NBONDS: found 670217 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8607.450 E(kin)=3860.658 temperature=228.790 | | Etotal =-12468.108 grad(E)=30.490 E(BOND)=1619.028 E(ANGL)=940.262 | | E(DIHE)=1691.900 E(IMPR)=235.313 E(VDW )=914.967 E(ELEC)=-17883.107 | | E(HARM)=0.000 E(CDIH)=2.883 E(NOE )=10.646 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.01845 -0.02831 0.02716 ang. mom. [amu A/ps] : 103074.51631 254701.19932 -63294.85817 kin. ener. [Kcal/mol] : 1.27162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-9019.621 E(kin)=3362.949 temperature=199.295 | | Etotal =-12382.569 grad(E)=31.771 E(BOND)=1619.028 E(ANGL)=1025.801 | | E(DIHE)=1691.900 E(IMPR)=235.313 E(VDW )=914.967 E(ELEC)=-17883.107 | | E(HARM)=0.000 E(CDIH)=2.883 E(NOE )=10.646 | ------------------------------------------------------------------------------- NBONDS: found 671185 intra-atom interactions NBONDS: found 671547 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9342.278 E(kin)=3432.772 temperature=203.433 | | Etotal =-12775.049 grad(E)=30.055 E(BOND)=1493.634 E(ANGL)=950.319 | | E(DIHE)=1689.824 E(IMPR)=188.949 E(VDW )=1029.200 E(ELEC)=-18136.891 | | E(HARM)=0.000 E(CDIH)=0.979 E(NOE )=8.936 | ------------------------------------------------------------------------------- NBONDS: found 672322 intra-atom interactions NBONDS: found 673417 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9549.316 E(kin)=3416.741 temperature=202.483 | | Etotal =-12966.057 grad(E)=29.613 E(BOND)=1504.189 E(ANGL)=860.621 | | E(DIHE)=1677.617 E(IMPR)=212.643 E(VDW )=1054.129 E(ELEC)=-18288.253 | | E(HARM)=0.000 E(CDIH)=1.355 E(NOE )=11.640 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.01724 -0.02570 0.00706 ang. mom. [amu A/ps] :-157372.30914 121302.34748 42064.79777 kin. ener. [Kcal/mol] : 0.68173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-10028.836 E(kin)=2937.221 temperature=174.065 | | Etotal =-12966.057 grad(E)=29.613 E(BOND)=1504.189 E(ANGL)=860.621 | | E(DIHE)=1677.617 E(IMPR)=212.643 E(VDW )=1054.129 E(ELEC)=-18288.253 | | E(HARM)=0.000 E(CDIH)=1.355 E(NOE )=11.640 | ------------------------------------------------------------------------------- NBONDS: found 674486 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10373.701 E(kin)=3004.199 temperature=178.035 | | Etotal =-13377.900 grad(E)=27.815 E(BOND)=1376.967 E(ANGL)=812.097 | | E(DIHE)=1678.293 E(IMPR)=176.124 E(VDW )=1030.944 E(ELEC)=-18466.003 | | E(HARM)=0.000 E(CDIH)=2.605 E(NOE )=11.074 | ------------------------------------------------------------------------------- NBONDS: found 675110 intra-atom interactions NBONDS: found 676162 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10491.878 E(kin)=2963.265 temperature=175.609 | | Etotal =-13455.143 grad(E)=28.488 E(BOND)=1417.398 E(ANGL)=816.072 | | E(DIHE)=1670.767 E(IMPR)=174.648 E(VDW )=1161.637 E(ELEC)=-18703.918 | | E(HARM)=0.000 E(CDIH)=2.158 E(NOE )=6.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00996 -0.00146 -0.00682 ang. mom. [amu A/ps] :-129915.64651 89235.67765 41905.81419 kin. ener. [Kcal/mol] : 0.10001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-10908.706 E(kin)=2546.437 temperature=150.907 | | Etotal =-13455.143 grad(E)=28.488 E(BOND)=1417.398 E(ANGL)=816.072 | | E(DIHE)=1670.767 E(IMPR)=174.648 E(VDW )=1161.637 E(ELEC)=-18703.918 | | E(HARM)=0.000 E(CDIH)=2.158 E(NOE )=6.097 | ------------------------------------------------------------------------------- NBONDS: found 676990 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11308.685 E(kin)=2533.133 temperature=150.118 | | Etotal =-13841.817 grad(E)=26.730 E(BOND)=1281.487 E(ANGL)=760.365 | | E(DIHE)=1670.311 E(IMPR)=152.937 E(VDW )=1085.278 E(ELEC)=-18800.827 | | E(HARM)=0.000 E(CDIH)=0.899 E(NOE )=7.732 | ------------------------------------------------------------------------------- NBONDS: found 677992 intra-atom interactions NBONDS: found 679045 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11417.108 E(kin)=2557.197 temperature=151.544 | | Etotal =-13974.305 grad(E)=27.384 E(BOND)=1288.920 E(ANGL)=734.673 | | E(DIHE)=1665.608 E(IMPR)=175.073 E(VDW )=1086.493 E(ELEC)=-18937.379 | | E(HARM)=0.000 E(CDIH)=1.684 E(NOE )=10.624 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : -0.02146 -0.00323 0.00501 ang. mom. [amu A/ps] : -78198.47056 -65076.88289-190917.77899 kin. ener. [Kcal/mol] : 0.33559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-11878.889 E(kin)=2095.416 temperature=124.178 | | Etotal =-13974.305 grad(E)=27.384 E(BOND)=1288.920 E(ANGL)=734.673 | | E(DIHE)=1665.608 E(IMPR)=175.073 E(VDW )=1086.493 E(ELEC)=-18937.379 | | E(HARM)=0.000 E(CDIH)=1.684 E(NOE )=10.624 | ------------------------------------------------------------------------------- NBONDS: found 679438 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12258.703 E(kin)=2150.130 temperature=127.421 | | Etotal =-14408.833 grad(E)=24.588 E(BOND)=1155.635 E(ANGL)=658.326 | | E(DIHE)=1667.091 E(IMPR)=147.924 E(VDW )=1162.554 E(ELEC)=-19207.796 | | E(HARM)=0.000 E(CDIH)=1.247 E(NOE )=6.185 | ------------------------------------------------------------------------------- NBONDS: found 680212 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12337.733 E(kin)=2107.055 temperature=124.868 | | Etotal =-14444.788 grad(E)=25.971 E(BOND)=1216.144 E(ANGL)=646.698 | | E(DIHE)=1669.241 E(IMPR)=155.488 E(VDW )=1251.922 E(ELEC)=-19392.127 | | E(HARM)=0.000 E(CDIH)=1.865 E(NOE )=5.981 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00538 0.02244 -0.00458 ang. mom. [amu A/ps] : 246882.39945 12020.01421 188068.73592 kin. ener. [Kcal/mol] : 0.37458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-12755.653 E(kin)=1689.135 temperature=100.101 | | Etotal =-14444.788 grad(E)=25.971 E(BOND)=1216.144 E(ANGL)=646.698 | | E(DIHE)=1669.241 E(IMPR)=155.488 E(VDW )=1251.922 E(ELEC)=-19392.127 | | E(HARM)=0.000 E(CDIH)=1.865 E(NOE )=5.981 | ------------------------------------------------------------------------------- NBONDS: found 681457 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13200.123 E(kin)=1718.046 temperature=101.815 | | Etotal =-14918.169 grad(E)=22.111 E(BOND)=1086.503 E(ANGL)=553.947 | | E(DIHE)=1661.666 E(IMPR)=126.043 E(VDW )=1194.796 E(ELEC)=-19548.087 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=6.286 | ------------------------------------------------------------------------------- NBONDS: found 682205 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13303.687 E(kin)=1685.781 temperature=99.903 | | Etotal =-14989.468 grad(E)=23.659 E(BOND)=1101.107 E(ANGL)=547.496 | | E(DIHE)=1661.248 E(IMPR)=139.562 E(VDW )=1218.949 E(ELEC)=-19667.168 | | E(HARM)=0.000 E(CDIH)=0.753 E(NOE )=8.585 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00213 0.00458 0.00660 ang. mom. [amu A/ps] : 124928.50668 17889.99875 70561.45366 kin. ener. [Kcal/mol] : 0.04670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-13706.095 E(kin)=1283.372 temperature=76.055 | | Etotal =-14989.468 grad(E)=23.659 E(BOND)=1101.107 E(ANGL)=547.496 | | E(DIHE)=1661.248 E(IMPR)=139.562 E(VDW )=1218.949 E(ELEC)=-19667.168 | | E(HARM)=0.000 E(CDIH)=0.753 E(NOE )=8.585 | ------------------------------------------------------------------------------- NBONDS: found 683904 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14117.038 E(kin)=1298.468 temperature=76.950 | | Etotal =-15415.506 grad(E)=20.036 E(BOND)=962.378 E(ANGL)=454.815 | | E(DIHE)=1656.678 E(IMPR)=116.458 E(VDW )=1212.133 E(ELEC)=-19824.469 | | E(HARM)=0.000 E(CDIH)=1.296 E(NOE )=5.205 | ------------------------------------------------------------------------------- NBONDS: found 684814 intra-atom interactions NBONDS: found 686283 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14196.793 E(kin)=1254.114 temperature=74.321 | | Etotal =-15450.907 grad(E)=21.519 E(BOND)=989.207 E(ANGL)=460.963 | | E(DIHE)=1657.056 E(IMPR)=125.831 E(VDW )=1327.791 E(ELEC)=-20018.415 | | E(HARM)=0.000 E(CDIH)=1.380 E(NOE )=5.279 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.01308 0.00354 0.00225 ang. mom. [amu A/ps] : 102234.42319 57886.46387-142628.26036 kin. ener. [Kcal/mol] : 0.12765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-14610.943 E(kin)=839.964 temperature=49.778 | | Etotal =-15450.907 grad(E)=21.519 E(BOND)=989.207 E(ANGL)=460.963 | | E(DIHE)=1657.056 E(IMPR)=125.831 E(VDW )=1327.791 E(ELEC)=-20018.415 | | E(HARM)=0.000 E(CDIH)=1.380 E(NOE )=5.279 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15031.264 E(kin)=889.075 temperature=52.688 | | Etotal =-15920.340 grad(E)=16.900 E(BOND)=865.137 E(ANGL)=366.857 | | E(DIHE)=1652.344 E(IMPR)=95.452 E(VDW )=1277.183 E(ELEC)=-20182.777 | | E(HARM)=0.000 E(CDIH)=0.830 E(NOE )=4.636 | ------------------------------------------------------------------------------- NBONDS: found 687472 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15124.700 E(kin)=836.700 temperature=49.584 | | Etotal =-15961.400 grad(E)=18.356 E(BOND)=873.882 E(ANGL)=372.227 | | E(DIHE)=1653.568 E(IMPR)=100.465 E(VDW )=1369.385 E(ELEC)=-20339.159 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=7.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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 5661 SELRPN: 1857 atoms have been selected out of 5661 SELRPN: 1857 atoms have been selected out of 5661 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 SELRPN: 5661 atoms have been selected out of 5661 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 SELRPN: 116 atoms have been selected out of 5661 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5661 atoms have been selected out of 5661 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] : -18.95111 -1.17852 -20.85729 velocity [A/ps] : 0.00336 -0.01278 0.00156 ang. mom. [amu A/ps] : -6843.54452 -22023.62942 -17927.81616 kin. ener. [Kcal/mol] : 0.11979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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)=-15541.507 E(kin)=419.893 temperature=24.884 | | Etotal =-15961.400 grad(E)=18.356 E(BOND)=873.882 E(ANGL)=372.227 | | E(DIHE)=1653.568 E(IMPR)=100.465 E(VDW )=1369.385 E(ELEC)=-20339.159 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=7.942 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15948.880 E(kin)=473.647 temperature=28.069 | | Etotal =-16422.527 grad(E)=12.478 E(BOND)=759.545 E(ANGL)=256.900 | | E(DIHE)=1649.841 E(IMPR)=72.472 E(VDW )=1348.700 E(ELEC)=-20515.426 | | E(HARM)=0.000 E(CDIH)=0.575 E(NOE )=4.866 | ------------------------------------------------------------------------------- NBONDS: found 689482 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-16046.077 E(kin)=422.574 temperature=25.043 | | Etotal =-16468.652 grad(E)=13.703 E(BOND)=754.562 E(ANGL)=271.024 | | E(DIHE)=1649.304 E(IMPR)=75.895 E(VDW )=1443.739 E(ELEC)=-20668.605 | | E(HARM)=0.000 E(CDIH)=0.612 E(NOE )=4.816 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -18.95111 -1.17852 -20.85729 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= 16983 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16468.652 grad(E)=13.703 E(BOND)=754.562 E(ANGL)=271.024 | | E(DIHE)=1649.304 E(IMPR)=75.895 E(VDW )=1443.739 E(ELEC)=-20668.605 | | E(HARM)=0.000 E(CDIH)=0.612 E(NOE )=4.816 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16482.064 grad(E)=13.125 E(BOND)=749.850 E(ANGL)=264.450 | | E(DIHE)=1649.254 E(IMPR)=73.816 E(VDW )=1443.624 E(ELEC)=-20668.480 | | E(HARM)=0.000 E(CDIH)=0.606 E(NOE )=4.816 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16576.628 grad(E)=8.497 E(BOND)=714.816 E(ANGL)=217.360 | | E(DIHE)=1648.872 E(IMPR)=61.668 E(VDW )=1442.639 E(ELEC)=-20667.362 | | E(HARM)=0.000 E(CDIH)=0.560 E(NOE )=4.817 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16630.240 grad(E)=7.423 E(BOND)=687.092 E(ANGL)=187.439 | | E(DIHE)=1648.512 E(IMPR)=65.688 E(VDW )=1441.352 E(ELEC)=-20665.673 | | E(HARM)=0.000 E(CDIH)=0.530 E(NOE )=4.820 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16664.546 grad(E)=8.145 E(BOND)=660.269 E(ANGL)=177.789 | | E(DIHE)=1648.011 E(IMPR)=69.003 E(VDW )=1438.799 E(ELEC)=-20663.655 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=4.779 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16667.383 grad(E)=6.178 E(BOND)=664.738 E(ANGL)=178.463 | | E(DIHE)=1648.112 E(IMPR)=60.806 E(VDW )=1439.329 E(ELEC)=-20664.092 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=4.788 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16703.202 grad(E)=3.467 E(BOND)=643.163 E(ANGL)=171.863 | | E(DIHE)=1647.884 E(IMPR)=54.428 E(VDW )=1437.167 E(ELEC)=-20662.870 | | E(HARM)=0.000 E(CDIH)=0.421 E(NOE )=4.743 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16709.709 grad(E)=4.077 E(BOND)=635.390 E(ANGL)=172.630 | | E(DIHE)=1647.762 E(IMPR)=55.604 E(VDW )=1435.875 E(ELEC)=-20662.084 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=4.716 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16729.041 grad(E)=3.767 E(BOND)=624.308 E(ANGL)=166.795 | | E(DIHE)=1648.017 E(IMPR)=55.588 E(VDW )=1434.042 E(ELEC)=-20662.886 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=4.685 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16729.087 grad(E)=3.954 E(BOND)=624.033 E(ANGL)=166.690 | | E(DIHE)=1648.032 E(IMPR)=56.039 E(VDW )=1433.953 E(ELEC)=-20662.927 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=4.683 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16735.365 grad(E)=4.982 E(BOND)=621.895 E(ANGL)=164.787 | | E(DIHE)=1648.192 E(IMPR)=58.206 E(VDW )=1431.832 E(ELEC)=-20665.376 | | E(HARM)=0.000 E(CDIH)=0.442 E(NOE )=4.657 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-16740.095 grad(E)=2.571 E(BOND)=621.102 E(ANGL)=164.272 | | E(DIHE)=1648.120 E(IMPR)=53.085 E(VDW )=1432.638 E(ELEC)=-20664.405 | | E(HARM)=0.000 E(CDIH)=0.427 E(NOE )=4.666 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16747.084 grad(E)=1.605 E(BOND)=619.258 E(ANGL)=162.493 | | E(DIHE)=1648.022 E(IMPR)=52.029 E(VDW )=1431.760 E(ELEC)=-20665.719 | | E(HARM)=0.000 E(CDIH)=0.417 E(NOE )=4.656 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16749.435 grad(E)=1.917 E(BOND)=618.828 E(ANGL)=162.487 | | E(DIHE)=1647.941 E(IMPR)=52.382 E(VDW )=1430.915 E(ELEC)=-20667.042 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=4.646 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16756.141 grad(E)=1.696 E(BOND)=616.297 E(ANGL)=162.186 | | E(DIHE)=1647.833 E(IMPR)=51.806 E(VDW )=1429.723 E(ELEC)=-20669.016 | | E(HARM)=0.000 E(CDIH)=0.390 E(NOE )=4.640 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16756.760 grad(E)=2.259 E(BOND)=615.856 E(ANGL)=162.767 | | E(DIHE)=1647.795 E(IMPR)=52.365 E(VDW )=1429.259 E(ELEC)=-20669.824 | | E(HARM)=0.000 E(CDIH)=0.384 E(NOE )=4.637 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16764.634 grad(E)=2.545 E(BOND)=613.591 E(ANGL)=161.763 | | E(DIHE)=1647.880 E(IMPR)=52.720 E(VDW )=1427.422 E(ELEC)=-20673.017 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=4.623 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16764.679 grad(E)=2.745 E(BOND)=613.555 E(ANGL)=161.794 | | E(DIHE)=1647.887 E(IMPR)=53.071 E(VDW )=1427.283 E(ELEC)=-20673.274 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=4.622 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16772.430 grad(E)=2.293 E(BOND)=613.527 E(ANGL)=161.082 | | E(DIHE)=1647.781 E(IMPR)=52.451 E(VDW )=1425.281 E(ELEC)=-20677.542 | | E(HARM)=0.000 E(CDIH)=0.388 E(NOE )=4.603 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.433 grad(E)=2.245 E(BOND)=613.487 E(ANGL)=161.060 | | E(DIHE)=1647.783 E(IMPR)=52.382 E(VDW )=1425.319 E(ELEC)=-20677.455 | | E(HARM)=0.000 E(CDIH)=0.388 E(NOE )=4.603 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16777.708 grad(E)=2.449 E(BOND)=613.579 E(ANGL)=160.568 | | E(DIHE)=1647.760 E(IMPR)=52.593 E(VDW )=1423.789 E(ELEC)=-20680.963 | | E(HARM)=0.000 E(CDIH)=0.377 E(NOE )=4.590 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16777.709 grad(E)=2.491 E(BOND)=613.596 E(ANGL)=160.576 | | E(DIHE)=1647.760 E(IMPR)=52.652 E(VDW )=1423.764 E(ELEC)=-20681.023 | | E(HARM)=0.000 E(CDIH)=0.377 E(NOE )=4.590 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16784.373 grad(E)=1.891 E(BOND)=614.212 E(ANGL)=160.722 | | E(DIHE)=1647.872 E(IMPR)=51.144 E(VDW )=1421.941 E(ELEC)=-20685.205 | | E(HARM)=0.000 E(CDIH)=0.361 E(NOE )=4.580 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.868 grad(E)=2.407 E(BOND)=614.826 E(ANGL)=161.227 | | E(DIHE)=1647.916 E(IMPR)=51.581 E(VDW )=1421.337 E(ELEC)=-20686.689 | | E(HARM)=0.000 E(CDIH)=0.357 E(NOE )=4.577 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16794.837 grad(E)=1.833 E(BOND)=615.490 E(ANGL)=160.187 | | E(DIHE)=1647.899 E(IMPR)=51.005 E(VDW )=1418.985 E(ELEC)=-20693.311 | | E(HARM)=0.000 E(CDIH)=0.335 E(NOE )=4.573 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16798.008 grad(E)=2.753 E(BOND)=617.966 E(ANGL)=161.390 | | E(DIHE)=1647.895 E(IMPR)=52.463 E(VDW )=1417.040 E(ELEC)=-20699.652 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=4.573 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16807.885 grad(E)=3.964 E(BOND)=621.313 E(ANGL)=161.768 | | E(DIHE)=1647.732 E(IMPR)=55.519 E(VDW )=1413.671 E(ELEC)=-20712.724 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=4.555 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.534 grad(E)=3.128 E(BOND)=620.111 E(ANGL)=161.152 | | E(DIHE)=1647.760 E(IMPR)=53.508 E(VDW )=1414.231 E(ELEC)=-20710.139 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16816.109 grad(E)=3.051 E(BOND)=623.721 E(ANGL)=161.716 | | E(DIHE)=1647.653 E(IMPR)=53.284 E(VDW )=1412.073 E(ELEC)=-20719.355 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=4.536 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16816.756 grad(E)=2.282 E(BOND)=622.428 E(ANGL)=161.171 | | E(DIHE)=1647.674 E(IMPR)=52.046 E(VDW )=1412.467 E(ELEC)=-20717.349 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=4.540 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16822.813 grad(E)=1.371 E(BOND)=622.672 E(ANGL)=159.568 | | E(DIHE)=1647.528 E(IMPR)=50.750 E(VDW )=1411.699 E(ELEC)=-20719.828 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=4.529 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16823.861 grad(E)=1.711 E(BOND)=623.589 E(ANGL)=159.300 | | E(DIHE)=1647.443 E(IMPR)=51.069 E(VDW )=1411.308 E(ELEC)=-20721.362 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=4.524 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16828.270 grad(E)=1.487 E(BOND)=623.125 E(ANGL)=157.281 | | E(DIHE)=1647.309 E(IMPR)=50.684 E(VDW )=1410.748 E(ELEC)=-20722.229 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=4.526 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16828.318 grad(E)=1.649 E(BOND)=623.183 E(ANGL)=157.210 | | E(DIHE)=1647.295 E(IMPR)=50.816 E(VDW )=1410.693 E(ELEC)=-20722.329 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=4.526 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.729 grad(E)=2.963 E(BOND)=621.734 E(ANGL)=156.194 | | E(DIHE)=1647.191 E(IMPR)=52.436 E(VDW )=1410.375 E(ELEC)=-20723.488 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=4.537 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-16831.238 grad(E)=2.034 E(BOND)=622.005 E(ANGL)=156.307 | | E(DIHE)=1647.220 E(IMPR)=51.104 E(VDW )=1410.450 E(ELEC)=-20723.148 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=4.534 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16835.536 grad(E)=1.366 E(BOND)=620.680 E(ANGL)=155.757 | | E(DIHE)=1647.134 E(IMPR)=50.176 E(VDW )=1410.303 E(ELEC)=-20724.415 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=4.542 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16836.769 grad(E)=1.840 E(BOND)=620.214 E(ANGL)=156.019 | | E(DIHE)=1647.064 E(IMPR)=50.387 E(VDW )=1410.253 E(ELEC)=-20725.542 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.551 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.252 grad(E)=1.551 E(BOND)=618.579 E(ANGL)=155.522 | | E(DIHE)=1646.829 E(IMPR)=50.220 E(VDW )=1410.434 E(ELEC)=-20728.687 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.566 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.508 grad(E)=1.903 E(BOND)=618.471 E(ANGL)=155.785 | | E(DIHE)=1646.769 E(IMPR)=50.613 E(VDW )=1410.523 E(ELEC)=-20729.526 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.570 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.887 grad(E)=3.285 E(BOND)=618.010 E(ANGL)=156.887 | | E(DIHE)=1646.536 E(IMPR)=52.296 E(VDW )=1410.942 E(ELEC)=-20733.436 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=4.598 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16845.770 grad(E)=1.676 E(BOND)=617.856 E(ANGL)=155.982 | | E(DIHE)=1646.634 E(IMPR)=49.930 E(VDW )=1410.714 E(ELEC)=-20731.752 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=4.585 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.067 grad(E)=1.298 E(BOND)=617.141 E(ANGL)=155.686 | | E(DIHE)=1646.563 E(IMPR)=49.369 E(VDW )=1410.827 E(ELEC)=-20733.522 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=4.595 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.403 grad(E)=1.716 E(BOND)=617.086 E(ANGL)=155.864 | | E(DIHE)=1646.535 E(IMPR)=49.634 E(VDW )=1410.900 E(ELEC)=-20734.294 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=4.601 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16851.557 grad(E)=2.364 E(BOND)=616.582 E(ANGL)=155.763 | | E(DIHE)=1646.412 E(IMPR)=50.494 E(VDW )=1411.095 E(ELEC)=-20736.776 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.607 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.985 grad(E)=1.605 E(BOND)=616.584 E(ANGL)=155.629 | | E(DIHE)=1646.446 E(IMPR)=49.522 E(VDW )=1411.022 E(ELEC)=-20736.060 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=4.605 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-16855.220 grad(E)=1.101 E(BOND)=615.919 E(ANGL)=154.912 | | E(DIHE)=1646.408 E(IMPR)=49.052 E(VDW )=1411.073 E(ELEC)=-20737.455 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=4.597 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16855.959 grad(E)=1.506 E(BOND)=615.882 E(ANGL)=154.946 | | E(DIHE)=1646.383 E(IMPR)=49.306 E(VDW )=1411.158 E(ELEC)=-20738.508 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=4.592 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16859.961 grad(E)=1.655 E(BOND)=615.646 E(ANGL)=154.297 | | E(DIHE)=1646.399 E(IMPR)=49.306 E(VDW )=1411.426 E(ELEC)=-20741.890 | | E(HARM)=0.000 E(CDIH)=0.297 E(NOE )=4.558 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16860.047 grad(E)=1.918 E(BOND)=615.744 E(ANGL)=154.348 | | E(DIHE)=1646.403 E(IMPR)=49.576 E(VDW )=1411.489 E(ELEC)=-20742.459 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=4.552 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.205 grad(E)=2.019 E(BOND)=617.079 E(ANGL)=154.554 | | E(DIHE)=1646.288 E(IMPR)=49.729 E(VDW )=1411.938 E(ELEC)=-20747.593 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=4.503 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16863.377 grad(E)=1.606 E(BOND)=616.691 E(ANGL)=154.366 | | E(DIHE)=1646.308 E(IMPR)=49.258 E(VDW )=1411.836 E(ELEC)=-20746.645 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=4.511 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-16866.682 grad(E)=1.029 E(BOND)=617.531 E(ANGL)=154.249 | | E(DIHE)=1646.251 E(IMPR)=48.874 E(VDW )=1412.140 E(ELEC)=-20750.478 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=4.472 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16867.369 grad(E)=1.339 E(BOND)=618.575 E(ANGL)=154.775 | | E(DIHE)=1646.218 E(IMPR)=49.129 E(VDW )=1412.410 E(ELEC)=-20753.185 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=4.445 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.849 grad(E)=1.269 E(BOND)=619.805 E(ANGL)=154.505 | | E(DIHE)=1646.191 E(IMPR)=49.048 E(VDW )=1412.904 E(ELEC)=-20757.959 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=4.389 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16871.088 grad(E)=1.638 E(BOND)=620.487 E(ANGL)=154.728 | | E(DIHE)=1646.185 E(IMPR)=49.345 E(VDW )=1413.102 E(ELEC)=-20759.575 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=4.371 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16872.817 grad(E)=2.820 E(BOND)=621.932 E(ANGL)=154.798 | | E(DIHE)=1646.084 E(IMPR)=50.983 E(VDW )=1413.939 E(ELEC)=-20765.137 | | E(HARM)=0.000 E(CDIH)=0.289 E(NOE )=4.295 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16873.511 grad(E)=1.746 E(BOND)=621.252 E(ANGL)=154.612 | | E(DIHE)=1646.118 E(IMPR)=49.488 E(VDW )=1413.620 E(ELEC)=-20763.204 | | E(HARM)=0.000 E(CDIH)=0.282 E(NOE )=4.321 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.851 grad(E)=1.082 E(BOND)=621.293 E(ANGL)=154.180 | | E(DIHE)=1646.042 E(IMPR)=49.075 E(VDW )=1414.243 E(ELEC)=-20766.250 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=4.273 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16877.412 grad(E)=1.378 E(BOND)=621.750 E(ANGL)=154.392 | | E(DIHE)=1646.000 E(IMPR)=49.324 E(VDW )=1414.676 E(ELEC)=-20768.098 | | E(HARM)=0.000 E(CDIH)=0.299 E(NOE )=4.245 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16880.035 grad(E)=1.443 E(BOND)=621.393 E(ANGL)=153.493 | | E(DIHE)=1645.982 E(IMPR)=49.401 E(VDW )=1415.444 E(ELEC)=-20770.258 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=4.215 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.052 grad(E)=1.564 E(BOND)=621.407 E(ANGL)=153.467 | | E(DIHE)=1645.981 E(IMPR)=49.514 E(VDW )=1415.516 E(ELEC)=-20770.443 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=4.212 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-16881.873 grad(E)=1.694 E(BOND)=621.386 E(ANGL)=153.203 | | E(DIHE)=1645.931 E(IMPR)=49.365 E(VDW )=1416.351 E(ELEC)=-20772.592 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=4.193 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16882.067 grad(E)=1.239 E(BOND)=621.285 E(ANGL)=153.145 | | E(DIHE)=1645.942 E(IMPR)=49.018 E(VDW )=1416.141 E(ELEC)=-20772.086 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=4.197 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-16883.982 grad(E)=0.868 E(BOND)=620.864 E(ANGL)=152.944 | | E(DIHE)=1645.877 E(IMPR)=48.806 E(VDW )=1416.427 E(ELEC)=-20773.384 | | E(HARM)=0.000 E(CDIH)=0.289 E(NOE )=4.196 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16884.663 grad(E)=1.212 E(BOND)=620.750 E(ANGL)=153.153 | | E(DIHE)=1645.814 E(IMPR)=49.115 E(VDW )=1416.764 E(ELEC)=-20774.743 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=4.195 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.091 grad(E)=1.372 E(BOND)=619.979 E(ANGL)=153.691 | | E(DIHE)=1645.654 E(IMPR)=49.462 E(VDW )=1417.247 E(ELEC)=-20777.598 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=4.200 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16887.092 grad(E)=1.342 E(BOND)=619.984 E(ANGL)=153.667 | | E(DIHE)=1645.657 E(IMPR)=49.428 E(VDW )=1417.235 E(ELEC)=-20777.538 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=4.200 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16889.322 grad(E)=1.521 E(BOND)=619.073 E(ANGL)=153.741 | | E(DIHE)=1645.689 E(IMPR)=49.550 E(VDW )=1417.714 E(ELEC)=-20779.560 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=4.209 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16889.337 grad(E)=1.402 E(BOND)=619.105 E(ANGL)=153.696 | | E(DIHE)=1645.687 E(IMPR)=49.438 E(VDW )=1417.673 E(ELEC)=-20779.408 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=4.208 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.463 grad(E)=1.325 E(BOND)=618.180 E(ANGL)=153.521 | | E(DIHE)=1645.691 E(IMPR)=49.294 E(VDW )=1418.192 E(ELEC)=-20780.827 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.218 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.469 grad(E)=1.255 E(BOND)=618.204 E(ANGL)=153.505 | | E(DIHE)=1645.691 E(IMPR)=49.239 E(VDW )=1418.163 E(ELEC)=-20780.755 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=4.218 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-16892.999 grad(E)=1.366 E(BOND)=617.086 E(ANGL)=153.354 | | E(DIHE)=1645.598 E(IMPR)=49.414 E(VDW )=1418.688 E(ELEC)=-20781.644 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=4.228 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.016 grad(E)=1.231 E(BOND)=617.165 E(ANGL)=153.338 | | E(DIHE)=1645.607 E(IMPR)=49.297 E(VDW )=1418.635 E(ELEC)=-20781.560 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.227 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-16894.645 grad(E)=0.860 E(BOND)=616.276 E(ANGL)=153.297 | | E(DIHE)=1645.527 E(IMPR)=48.851 E(VDW )=1419.106 E(ELEC)=-20782.213 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.235 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16894.660 grad(E)=0.942 E(BOND)=616.218 E(ANGL)=153.334 | | E(DIHE)=1645.519 E(IMPR)=48.880 E(VDW )=1419.159 E(ELEC)=-20782.282 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=4.236 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.094 grad(E)=0.736 E(BOND)=615.993 E(ANGL)=152.970 | | E(DIHE)=1645.456 E(IMPR)=48.788 E(VDW )=1419.546 E(ELEC)=-20783.342 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=4.238 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16896.545 grad(E)=1.123 E(BOND)=616.047 E(ANGL)=152.949 | | E(DIHE)=1645.398 E(IMPR)=48.996 E(VDW )=1419.940 E(ELEC)=-20784.356 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=4.240 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.460 grad(E)=2.028 E(BOND)=616.820 E(ANGL)=153.088 | | E(DIHE)=1645.329 E(IMPR)=49.972 E(VDW )=1420.852 E(ELEC)=-20787.985 | | E(HARM)=0.000 E(CDIH)=0.227 E(NOE )=4.238 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16897.790 grad(E)=1.283 E(BOND)=616.473 E(ANGL)=152.944 | | E(DIHE)=1645.351 E(IMPR)=49.193 E(VDW )=1420.531 E(ELEC)=-20786.751 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=4.238 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-16899.450 grad(E)=0.803 E(BOND)=617.244 E(ANGL)=153.147 | | E(DIHE)=1645.340 E(IMPR)=48.938 E(VDW )=1421.144 E(ELEC)=-20789.734 | | E(HARM)=0.000 E(CDIH)=0.238 E(NOE )=4.235 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16899.657 grad(E)=1.019 E(BOND)=617.783 E(ANGL)=153.433 | | E(DIHE)=1645.335 E(IMPR)=49.074 E(VDW )=1421.467 E(ELEC)=-20791.226 | | E(HARM)=0.000 E(CDIH)=0.241 E(NOE )=4.233 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-16901.331 grad(E)=0.733 E(BOND)=618.631 E(ANGL)=153.614 | | E(DIHE)=1645.265 E(IMPR)=48.834 E(VDW )=1422.039 E(ELEC)=-20794.198 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=4.233 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16901.693 grad(E)=1.027 E(BOND)=619.497 E(ANGL)=154.037 | | E(DIHE)=1645.217 E(IMPR)=48.945 E(VDW )=1422.484 E(ELEC)=-20796.366 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=4.233 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16903.454 grad(E)=1.408 E(BOND)=621.070 E(ANGL)=153.925 | | E(DIHE)=1645.025 E(IMPR)=49.345 E(VDW )=1423.463 E(ELEC)=-20800.773 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=4.238 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16903.487 grad(E)=1.235 E(BOND)=620.825 E(ANGL)=153.868 | | E(DIHE)=1645.047 E(IMPR)=49.192 E(VDW )=1423.339 E(ELEC)=-20800.248 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=4.237 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-16904.561 grad(E)=1.563 E(BOND)=622.003 E(ANGL)=153.993 | | E(DIHE)=1644.895 E(IMPR)=49.567 E(VDW )=1424.245 E(ELEC)=-20803.753 | | E(HARM)=0.000 E(CDIH)=0.245 E(NOE )=4.245 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16904.767 grad(E)=1.058 E(BOND)=621.589 E(ANGL)=153.874 | | E(DIHE)=1644.938 E(IMPR)=49.119 E(VDW )=1423.975 E(ELEC)=-20802.751 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=4.243 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-16906.224 grad(E)=0.728 E(BOND)=621.779 E(ANGL)=153.519 | | E(DIHE)=1644.866 E(IMPR)=49.037 E(VDW )=1424.453 E(ELEC)=-20804.376 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=4.251 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16906.844 grad(E)=0.975 E(BOND)=622.392 E(ANGL)=153.484 | | E(DIHE)=1644.786 E(IMPR)=49.247 E(VDW )=1425.069 E(ELEC)=-20806.330 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=4.261 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.939 grad(E)=1.663 E(BOND)=623.079 E(ANGL)=153.361 | | E(DIHE)=1644.686 E(IMPR)=50.004 E(VDW )=1426.107 E(ELEC)=-20809.702 | | E(HARM)=0.000 E(CDIH)=0.236 E(NOE )=4.291 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16908.122 grad(E)=1.176 E(BOND)=622.798 E(ANGL)=153.288 | | E(DIHE)=1644.711 E(IMPR)=49.525 E(VDW )=1425.811 E(ELEC)=-20808.777 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=4.282 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-16909.351 grad(E)=1.044 E(BOND)=623.137 E(ANGL)=153.582 | | E(DIHE)=1644.650 E(IMPR)=49.551 E(VDW )=1426.665 E(ELEC)=-20811.479 | | E(HARM)=0.000 E(CDIH)=0.233 E(NOE )=4.310 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16909.353 grad(E)=1.005 E(BOND)=623.116 E(ANGL)=153.560 | | E(DIHE)=1644.652 E(IMPR)=49.523 E(VDW )=1426.633 E(ELEC)=-20811.379 | | E(HARM)=0.000 E(CDIH)=0.233 E(NOE )=4.309 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-16910.558 grad(E)=0.772 E(BOND)=622.939 E(ANGL)=153.802 | | E(DIHE)=1644.594 E(IMPR)=49.406 E(VDW )=1427.305 E(ELEC)=-20813.173 | | E(HARM)=0.000 E(CDIH)=0.237 E(NOE )=4.334 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16910.716 grad(E)=1.050 E(BOND)=622.949 E(ANGL)=154.051 | | E(DIHE)=1644.566 E(IMPR)=49.566 E(VDW )=1427.662 E(ELEC)=-20814.096 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=4.347 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-16911.940 grad(E)=1.189 E(BOND)=622.381 E(ANGL)=154.405 | | E(DIHE)=1644.517 E(IMPR)=49.386 E(VDW )=1428.766 E(ELEC)=-20816.027 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=4.383 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16911.953 grad(E)=1.075 E(BOND)=622.412 E(ANGL)=154.349 | | E(DIHE)=1644.521 E(IMPR)=49.325 E(VDW )=1428.662 E(ELEC)=-20815.850 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.379 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.448 grad(E)=0.750 E(BOND)=621.473 E(ANGL)=154.219 | | E(DIHE)=1644.552 E(IMPR)=48.951 E(VDW )=1429.758 E(ELEC)=-20817.059 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=4.406 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16913.515 grad(E)=0.903 E(BOND)=621.311 E(ANGL)=154.286 | | E(DIHE)=1644.561 E(IMPR)=48.979 E(VDW )=1430.057 E(ELEC)=-20817.376 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=4.413 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16914.522 grad(E)=1.130 E(BOND)=620.275 E(ANGL)=153.998 | | E(DIHE)=1644.538 E(IMPR)=49.074 E(VDW )=1431.046 E(ELEC)=-20818.122 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=4.427 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16914.530 grad(E)=1.032 E(BOND)=620.345 E(ANGL)=154.003 | | E(DIHE)=1644.539 E(IMPR)=49.010 E(VDW )=1430.962 E(ELEC)=-20818.059 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=4.425 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-16915.747 grad(E)=0.709 E(BOND)=619.454 E(ANGL)=153.815 | | E(DIHE)=1644.549 E(IMPR)=48.739 E(VDW )=1431.924 E(ELEC)=-20818.899 | | E(HARM)=0.000 E(CDIH)=0.239 E(NOE )=4.432 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.798 grad(E)=0.846 E(BOND)=619.290 E(ANGL)=153.837 | | E(DIHE)=1644.553 E(IMPR)=48.790 E(VDW )=1432.170 E(ELEC)=-20819.108 | | E(HARM)=0.000 E(CDIH)=0.238 E(NOE )=4.433 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-16916.927 grad(E)=0.643 E(BOND)=619.083 E(ANGL)=153.690 | | E(DIHE)=1644.546 E(IMPR)=48.704 E(VDW )=1433.044 E(ELEC)=-20820.673 | | E(HARM)=0.000 E(CDIH)=0.246 E(NOE )=4.433 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16917.057 grad(E)=0.859 E(BOND)=619.090 E(ANGL)=153.765 | | E(DIHE)=1644.546 E(IMPR)=48.802 E(VDW )=1433.468 E(ELEC)=-20821.412 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=4.433 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16918.069 grad(E)=1.353 E(BOND)=619.701 E(ANGL)=153.947 | | E(DIHE)=1644.519 E(IMPR)=49.086 E(VDW )=1435.006 E(ELEC)=-20825.006 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=4.427 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16918.109 grad(E)=1.121 E(BOND)=619.559 E(ANGL)=153.872 | | E(DIHE)=1644.523 E(IMPR)=48.924 E(VDW )=1434.748 E(ELEC)=-20824.414 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=4.428 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.093 grad(E)=0.880 E(BOND)=620.391 E(ANGL)=154.263 | | E(DIHE)=1644.508 E(IMPR)=48.702 E(VDW )=1436.061 E(ELEC)=-20827.687 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=4.422 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16919.097 grad(E)=0.823 E(BOND)=620.327 E(ANGL)=154.225 | | E(DIHE)=1644.508 E(IMPR)=48.679 E(VDW )=1435.979 E(ELEC)=-20827.485 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=4.422 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.962 grad(E)=0.616 E(BOND)=620.572 E(ANGL)=154.233 | | E(DIHE)=1644.486 E(IMPR)=48.568 E(VDW )=1436.625 E(ELEC)=-20829.113 | | E(HARM)=0.000 E(CDIH)=0.246 E(NOE )=4.420 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-16920.534 grad(E)=0.896 E(BOND)=621.257 E(ANGL)=154.558 | | E(DIHE)=1644.454 E(IMPR)=48.669 E(VDW )=1437.757 E(ELEC)=-20831.889 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=4.416 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16921.683 grad(E)=1.180 E(BOND)=622.313 E(ANGL)=153.995 | | E(DIHE)=1644.417 E(IMPR)=48.968 E(VDW )=1439.735 E(ELEC)=-20835.767 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.407 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16921.731 grad(E)=0.972 E(BOND)=622.084 E(ANGL)=154.026 | | E(DIHE)=1644.423 E(IMPR)=48.803 E(VDW )=1439.398 E(ELEC)=-20835.121 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=4.408 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-16922.232 grad(E)=1.495 E(BOND)=623.003 E(ANGL)=153.484 | | E(DIHE)=1644.489 E(IMPR)=49.097 E(VDW )=1441.154 E(ELEC)=-20838.106 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=4.396 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16922.488 grad(E)=0.874 E(BOND)=622.603 E(ANGL)=153.605 | | E(DIHE)=1644.464 E(IMPR)=48.697 E(VDW )=1440.501 E(ELEC)=-20837.009 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.400 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.395 grad(E)=0.619 E(BOND)=622.829 E(ANGL)=153.360 | | E(DIHE)=1644.477 E(IMPR)=48.492 E(VDW )=1441.464 E(ELEC)=-20838.659 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=4.394 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16923.673 grad(E)=0.873 E(BOND)=623.180 E(ANGL)=153.301 | | E(DIHE)=1644.491 E(IMPR)=48.543 E(VDW )=1442.387 E(ELEC)=-20840.209 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=4.387 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16924.669 grad(E)=1.032 E(BOND)=623.848 E(ANGL)=153.678 | | E(DIHE)=1644.349 E(IMPR)=48.684 E(VDW )=1444.282 E(ELEC)=-20844.152 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=4.386 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16924.695 grad(E)=0.883 E(BOND)=623.722 E(ANGL)=153.587 | | E(DIHE)=1644.368 E(IMPR)=48.581 E(VDW )=1444.018 E(ELEC)=-20843.612 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=4.386 | ------------------------------------------------------------------------------- NBONDS: found 692021 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.436 grad(E)=1.021 E(BOND)=624.430 E(ANGL)=154.099 | | E(DIHE)=1644.345 E(IMPR)=48.652 E(VDW )=1445.655 E(ELEC)=-20847.279 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=4.397 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16925.497 grad(E)=0.778 E(BOND)=624.238 E(ANGL)=153.942 | | E(DIHE)=1644.350 E(IMPR)=48.506 E(VDW )=1445.298 E(ELEC)=-20846.487 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=4.394 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.348 grad(E)=0.649 E(BOND)=624.478 E(ANGL)=153.967 | | E(DIHE)=1644.336 E(IMPR)=48.459 E(VDW )=1446.339 E(ELEC)=-20848.594 | | E(HARM)=0.000 E(CDIH)=0.261 E(NOE )=4.405 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.478 grad(E)=0.919 E(BOND)=624.703 E(ANGL)=154.085 | | E(DIHE)=1644.329 E(IMPR)=48.589 E(VDW )=1446.944 E(ELEC)=-20849.799 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=4.412 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-16927.395 grad(E)=1.040 E(BOND)=624.568 E(ANGL)=154.307 | | E(DIHE)=1644.303 E(IMPR)=48.727 E(VDW )=1448.603 E(ELEC)=-20852.580 | | E(HARM)=0.000 E(CDIH)=0.248 E(NOE )=4.428 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16927.399 grad(E)=0.974 E(BOND)=624.567 E(ANGL)=154.283 | | E(DIHE)=1644.304 E(IMPR)=48.680 E(VDW )=1448.499 E(ELEC)=-20852.408 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.427 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-16928.637 grad(E)=0.690 E(BOND)=623.859 E(ANGL)=154.396 | | E(DIHE)=1644.259 E(IMPR)=48.544 E(VDW )=1450.004 E(ELEC)=-20854.380 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=4.438 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16928.802 grad(E)=0.919 E(BOND)=623.609 E(ANGL)=154.611 | | E(DIHE)=1644.237 E(IMPR)=48.661 E(VDW )=1450.807 E(ELEC)=-20855.412 | | E(HARM)=0.000 E(CDIH)=0.241 E(NOE )=4.444 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.808 grad(E)=1.295 E(BOND)=622.796 E(ANGL)=154.463 | | E(DIHE)=1644.102 E(IMPR)=48.988 E(VDW )=1452.896 E(ELEC)=-20857.773 | | E(HARM)=0.000 E(CDIH)=0.262 E(NOE )=4.458 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16929.848 grad(E)=1.073 E(BOND)=622.890 E(ANGL)=154.442 | | E(DIHE)=1644.123 E(IMPR)=48.820 E(VDW )=1452.551 E(ELEC)=-20857.388 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=4.455 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-16930.770 grad(E)=0.909 E(BOND)=622.507 E(ANGL)=154.421 | | E(DIHE)=1644.013 E(IMPR)=48.794 E(VDW )=1454.366 E(ELEC)=-20859.615 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=4.465 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16930.783 grad(E)=0.805 E(BOND)=622.526 E(ANGL)=154.399 | | E(DIHE)=1644.024 E(IMPR)=48.735 E(VDW )=1454.172 E(ELEC)=-20859.380 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=4.464 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.612 grad(E)=0.585 E(BOND)=622.417 E(ANGL)=154.378 | | E(DIHE)=1643.996 E(IMPR)=48.650 E(VDW )=1455.106 E(ELEC)=-20860.906 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=4.469 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16932.013 grad(E)=0.843 E(BOND)=622.477 E(ANGL)=154.596 | | E(DIHE)=1643.962 E(IMPR)=48.768 E(VDW )=1456.365 E(ELEC)=-20862.937 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=4.475 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.294 grad(E)=1.047 E(BOND)=622.776 E(ANGL)=155.087 | | E(DIHE)=1643.953 E(IMPR)=48.938 E(VDW )=1458.414 E(ELEC)=-20867.231 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.483 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.296 grad(E)=1.092 E(BOND)=622.802 E(ANGL)=155.123 | | E(DIHE)=1643.953 E(IMPR)=48.970 E(VDW )=1458.504 E(ELEC)=-20867.417 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=4.483 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-16934.374 grad(E)=1.124 E(BOND)=623.442 E(ANGL)=155.714 | | E(DIHE)=1643.933 E(IMPR)=49.027 E(VDW )=1460.792 E(ELEC)=-20872.062 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=4.487 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16934.402 grad(E)=0.958 E(BOND)=623.322 E(ANGL)=155.596 | | E(DIHE)=1643.935 E(IMPR)=48.914 E(VDW )=1460.473 E(ELEC)=-20871.421 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=4.486 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.658 grad(E)=0.672 E(BOND)=623.743 E(ANGL)=155.442 | | E(DIHE)=1643.840 E(IMPR)=48.775 E(VDW )=1462.070 E(ELEC)=-20874.309 | | E(HARM)=0.000 E(CDIH)=0.296 E(NOE )=4.484 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16936.003 grad(E)=0.943 E(BOND)=624.322 E(ANGL)=155.575 | | E(DIHE)=1643.764 E(IMPR)=48.894 E(VDW )=1463.475 E(ELEC)=-20876.816 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=4.483 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16937.817 grad(E)=1.066 E(BOND)=624.656 E(ANGL)=155.373 | | E(DIHE)=1643.706 E(IMPR)=49.098 E(VDW )=1466.473 E(ELEC)=-20881.886 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=4.471 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16937.873 grad(E)=1.274 E(BOND)=624.815 E(ANGL)=155.436 | | E(DIHE)=1643.695 E(IMPR)=49.260 E(VDW )=1467.110 E(ELEC)=-20882.948 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=4.469 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-16938.751 grad(E)=1.890 E(BOND)=625.717 E(ANGL)=155.514 | | E(DIHE)=1643.677 E(IMPR)=49.915 E(VDW )=1470.851 E(ELEC)=-20889.177 | | E(HARM)=0.000 E(CDIH)=0.293 E(NOE )=4.458 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16939.095 grad(E)=1.154 E(BOND)=625.318 E(ANGL)=155.402 | | E(DIHE)=1643.682 E(IMPR)=49.223 E(VDW )=1469.542 E(ELEC)=-20887.016 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=4.462 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-16940.633 grad(E)=0.781 E(BOND)=625.799 E(ANGL)=155.080 | | E(DIHE)=1643.648 E(IMPR)=49.066 E(VDW )=1471.582 E(ELEC)=-20890.569 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=4.456 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16941.243 grad(E)=1.029 E(BOND)=626.720 E(ANGL)=155.129 | | E(DIHE)=1643.616 E(IMPR)=49.204 E(VDW )=1473.950 E(ELEC)=-20894.630 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=4.451 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.131 grad(E)=1.080 E(BOND)=627.947 E(ANGL)=155.092 | | E(DIHE)=1643.537 E(IMPR)=49.563 E(VDW )=1477.432 E(ELEC)=-20901.455 | | E(HARM)=0.000 E(CDIH)=0.315 E(NOE )=4.437 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16943.153 grad(E)=1.203 E(BOND)=628.149 E(ANGL)=155.148 | | E(DIHE)=1643.528 E(IMPR)=49.691 E(VDW )=1477.856 E(ELEC)=-20902.276 | | E(HARM)=0.000 E(CDIH)=0.315 E(NOE )=4.436 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.517 grad(E)=1.441 E(BOND)=629.637 E(ANGL)=155.477 | | E(DIHE)=1643.583 E(IMPR)=49.846 E(VDW )=1481.652 E(ELEC)=-20909.441 | | E(HARM)=0.000 E(CDIH)=0.308 E(NOE )=4.422 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16944.639 grad(E)=1.088 E(BOND)=629.232 E(ANGL)=155.325 | | E(DIHE)=1643.570 E(IMPR)=49.548 E(VDW )=1480.798 E(ELEC)=-20907.845 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=4.425 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-16946.200 grad(E)=0.841 E(BOND)=629.571 E(ANGL)=155.109 | | E(DIHE)=1643.578 E(IMPR)=49.501 E(VDW )=1483.232 E(ELEC)=-20911.926 | | E(HARM)=0.000 E(CDIH)=0.312 E(NOE )=4.420 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.339 grad(E)=1.092 E(BOND)=629.834 E(ANGL)=155.174 | | E(DIHE)=1643.583 E(IMPR)=49.677 E(VDW )=1484.218 E(ELEC)=-20913.559 | | E(HARM)=0.000 E(CDIH)=0.314 E(NOE )=4.419 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.293 grad(E)=1.710 E(BOND)=629.676 E(ANGL)=155.202 | | E(DIHE)=1643.640 E(IMPR)=50.308 E(VDW )=1487.443 E(ELEC)=-20918.299 | | E(HARM)=0.000 E(CDIH)=0.316 E(NOE )=4.421 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-16947.521 grad(E)=1.140 E(BOND)=629.648 E(ANGL)=155.112 | | E(DIHE)=1643.622 E(IMPR)=49.763 E(VDW )=1486.450 E(ELEC)=-20916.852 | | E(HARM)=0.000 E(CDIH)=0.315 E(NOE )=4.420 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.084 grad(E)=0.791 E(BOND)=628.955 E(ANGL)=154.978 | | E(DIHE)=1643.688 E(IMPR)=49.501 E(VDW )=1488.649 E(ELEC)=-20919.591 | | E(HARM)=0.000 E(CDIH)=0.310 E(NOE )=4.426 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.266 grad(E)=1.032 E(BOND)=628.773 E(ANGL)=155.082 | | E(DIHE)=1643.723 E(IMPR)=49.606 E(VDW )=1489.712 E(ELEC)=-20920.900 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=4.429 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16950.852 grad(E)=1.089 E(BOND)=628.098 E(ANGL)=154.796 | | E(DIHE)=1643.716 E(IMPR)=49.539 E(VDW )=1492.429 E(ELEC)=-20924.170 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=4.438 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.869 grad(E)=1.209 E(BOND)=628.057 E(ANGL)=154.805 | | E(DIHE)=1643.715 E(IMPR)=49.614 E(VDW )=1492.747 E(ELEC)=-20924.549 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=4.439 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16952.061 grad(E)=1.406 E(BOND)=627.661 E(ANGL)=154.875 | | E(DIHE)=1643.733 E(IMPR)=49.705 E(VDW )=1495.847 E(ELEC)=-20928.640 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=4.450 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.145 grad(E)=1.093 E(BOND)=627.689 E(ANGL)=154.801 | | E(DIHE)=1643.729 E(IMPR)=49.478 E(VDW )=1495.210 E(ELEC)=-20927.806 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=4.448 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-16953.682 grad(E)=0.760 E(BOND)=627.326 E(ANGL)=154.654 | | E(DIHE)=1643.771 E(IMPR)=49.240 E(VDW )=1497.278 E(ELEC)=-20930.724 | | E(HARM)=0.000 E(CDIH)=0.317 E(NOE )=4.456 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16954.110 grad(E)=1.056 E(BOND)=627.252 E(ANGL)=154.805 | | E(DIHE)=1643.811 E(IMPR)=49.398 E(VDW )=1499.110 E(ELEC)=-20933.277 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=4.464 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16955.919 grad(E)=1.322 E(BOND)=626.620 E(ANGL)=155.033 | | E(DIHE)=1643.816 E(IMPR)=49.449 E(VDW )=1502.866 E(ELEC)=-20938.516 | | E(HARM)=0.000 E(CDIH)=0.334 E(NOE )=4.481 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16955.919 grad(E)=1.305 E(BOND)=626.623 E(ANGL)=155.024 | | E(DIHE)=1643.815 E(IMPR)=49.437 E(VDW )=1502.817 E(ELEC)=-20938.449 | | E(HARM)=0.000 E(CDIH)=0.334 E(NOE )=4.480 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-16957.006 grad(E)=1.613 E(BOND)=626.328 E(ANGL)=155.361 | | E(DIHE)=1643.768 E(IMPR)=49.637 E(VDW )=1506.577 E(ELEC)=-20943.507 | | E(HARM)=0.000 E(CDIH)=0.334 E(NOE )=4.496 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16957.212 grad(E)=1.094 E(BOND)=626.329 E(ANGL)=155.182 | | E(DIHE)=1643.780 E(IMPR)=49.240 E(VDW )=1505.496 E(ELEC)=-20942.063 | | E(HARM)=0.000 E(CDIH)=0.334 E(NOE )=4.491 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-16958.601 grad(E)=0.752 E(BOND)=626.133 E(ANGL)=154.729 | | E(DIHE)=1643.725 E(IMPR)=49.065 E(VDW )=1507.330 E(ELEC)=-20944.411 | | E(HARM)=0.000 E(CDIH)=0.331 E(NOE )=4.497 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16959.112 grad(E)=1.026 E(BOND)=626.190 E(ANGL)=154.565 | | E(DIHE)=1643.668 E(IMPR)=49.245 E(VDW )=1509.327 E(ELEC)=-20946.941 | | E(HARM)=0.000 E(CDIH)=0.329 E(NOE )=4.503 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.879 grad(E)=1.130 E(BOND)=626.245 E(ANGL)=153.997 | | E(DIHE)=1643.634 E(IMPR)=49.363 E(VDW )=1512.635 E(ELEC)=-20951.587 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=4.506 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16960.885 grad(E)=1.200 E(BOND)=626.273 E(ANGL)=153.989 | | E(DIHE)=1643.632 E(IMPR)=49.420 E(VDW )=1512.846 E(ELEC)=-20951.881 | | E(HARM)=0.000 E(CDIH)=0.330 E(NOE )=4.506 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-16962.233 grad(E)=1.489 E(BOND)=626.943 E(ANGL)=153.967 | | E(DIHE)=1643.723 E(IMPR)=49.574 E(VDW )=1516.359 E(ELEC)=-20957.636 | | E(HARM)=0.000 E(CDIH)=0.333 E(NOE )=4.503 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16962.315 grad(E)=1.181 E(BOND)=626.750 E(ANGL)=153.905 | | E(DIHE)=1643.704 E(IMPR)=49.337 E(VDW )=1515.674 E(ELEC)=-20956.523 | | E(HARM)=0.000 E(CDIH)=0.333 E(NOE )=4.503 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-16964.221 grad(E)=0.824 E(BOND)=627.698 E(ANGL)=153.847 | | E(DIHE)=1643.757 E(IMPR)=48.989 E(VDW )=1518.229 E(ELEC)=-20961.577 | | E(HARM)=0.000 E(CDIH)=0.335 E(NOE )=4.502 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16964.501 grad(E)=1.105 E(BOND)=628.439 E(ANGL)=154.047 | | E(DIHE)=1643.789 E(IMPR)=49.109 E(VDW )=1519.670 E(ELEC)=-20964.394 | | E(HARM)=0.000 E(CDIH)=0.337 E(NOE )=4.502 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16966.697 grad(E)=1.014 E(BOND)=630.256 E(ANGL)=153.938 | | E(DIHE)=1643.773 E(IMPR)=49.047 E(VDW )=1523.079 E(ELEC)=-20971.644 | | E(HARM)=0.000 E(CDIH)=0.343 E(NOE )=4.512 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.753 grad(E)=1.187 E(BOND)=630.705 E(ANGL)=154.028 | | E(DIHE)=1643.771 E(IMPR)=49.165 E(VDW )=1523.731 E(ELEC)=-20973.013 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=4.514 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16967.454 grad(E)=2.264 E(BOND)=632.348 E(ANGL)=154.205 | | E(DIHE)=1643.863 E(IMPR)=50.240 E(VDW )=1527.666 E(ELEC)=-20980.673 | | E(HARM)=0.000 E(CDIH)=0.351 E(NOE )=4.545 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16968.087 grad(E)=1.251 E(BOND)=631.542 E(ANGL)=153.994 | | E(DIHE)=1643.825 E(IMPR)=49.172 E(VDW )=1526.048 E(ELEC)=-20977.550 | | E(HARM)=0.000 E(CDIH)=0.348 E(NOE )=4.532 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.762 grad(E)=0.915 E(BOND)=631.782 E(ANGL)=153.890 | | E(DIHE)=1643.912 E(IMPR)=48.878 E(VDW )=1528.307 E(ELEC)=-20981.439 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=4.555 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16969.878 grad(E)=1.151 E(BOND)=631.974 E(ANGL)=153.980 | | E(DIHE)=1643.943 E(IMPR)=48.989 E(VDW )=1529.091 E(ELEC)=-20982.773 | | E(HARM)=0.000 E(CDIH)=0.354 E(NOE )=4.564 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-16971.503 grad(E)=1.158 E(BOND)=631.735 E(ANGL)=153.592 | | E(DIHE)=1643.965 E(IMPR)=49.000 E(VDW )=1531.689 E(ELEC)=-20986.429 | | E(HARM)=0.000 E(CDIH)=0.351 E(NOE )=4.594 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16971.512 grad(E)=1.247 E(BOND)=631.738 E(ANGL)=153.584 | | E(DIHE)=1643.967 E(IMPR)=49.074 E(VDW )=1531.899 E(ELEC)=-20986.722 | | E(HARM)=0.000 E(CDIH)=0.351 E(NOE )=4.596 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-16973.406 grad(E)=0.879 E(BOND)=631.283 E(ANGL)=153.259 | | E(DIHE)=1643.894 E(IMPR)=48.746 E(VDW )=1534.692 E(ELEC)=-20990.248 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=4.624 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.455 grad(E)=1.017 E(BOND)=631.275 E(ANGL)=153.286 | | E(DIHE)=1643.882 E(IMPR)=48.820 E(VDW )=1535.227 E(ELEC)=-20990.915 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=4.630 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.226 grad(E)=0.749 E(BOND)=630.471 E(ANGL)=153.278 | | E(DIHE)=1643.943 E(IMPR)=48.700 E(VDW )=1537.313 E(ELEC)=-20993.911 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=4.640 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.511 grad(E)=1.026 E(BOND)=630.248 E(ANGL)=153.578 | | E(DIHE)=1643.983 E(IMPR)=48.817 E(VDW )=1538.567 E(ELEC)=-20995.690 | | E(HARM)=0.000 E(CDIH)=0.339 E(NOE )=4.647 | ------------------------------------------------------------------------------- NBONDS: found 694543 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.842 grad(E)=1.832 E(BOND)=629.260 E(ANGL)=154.353 | | E(DIHE)=1644.052 E(IMPR)=49.561 E(VDW )=1541.676 E(ELEC)=-21000.728 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=4.640 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16977.031 grad(E)=1.329 E(BOND)=629.408 E(ANGL)=154.031 | | E(DIHE)=1644.033 E(IMPR)=49.070 E(VDW )=1540.857 E(ELEC)=-20999.415 | | E(HARM)=0.000 E(CDIH)=0.343 E(NOE )=4.641 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-16978.607 grad(E)=1.031 E(BOND)=628.869 E(ANGL)=154.540 | | E(DIHE)=1644.017 E(IMPR)=48.836 E(VDW )=1543.195 E(ELEC)=-21003.029 | | E(HARM)=0.000 E(CDIH)=0.341 E(NOE )=4.625 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.609 grad(E)=1.069 E(BOND)=628.860 E(ANGL)=154.572 | | E(DIHE)=1644.016 E(IMPR)=48.858 E(VDW )=1543.286 E(ELEC)=-21003.167 | | E(HARM)=0.000 E(CDIH)=0.341 E(NOE )=4.625 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-16980.195 grad(E)=0.821 E(BOND)=628.321 E(ANGL)=154.279 | | E(DIHE)=1644.038 E(IMPR)=48.717 E(VDW )=1544.743 E(ELEC)=-21005.223 | | E(HARM)=0.000 E(CDIH)=0.326 E(NOE )=4.603 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16980.876 grad(E)=1.270 E(BOND)=628.050 E(ANGL)=154.366 | | E(DIHE)=1644.068 E(IMPR)=48.929 E(VDW )=1546.541 E(ELEC)=-21007.718 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=4.577 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.789 grad(E)=2.201 E(BOND)=627.322 E(ANGL)=154.461 | | E(DIHE)=1644.223 E(IMPR)=49.825 E(VDW )=1549.613 E(ELEC)=-21012.061 | | E(HARM)=0.000 E(CDIH)=0.299 E(NOE )=4.529 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16982.295 grad(E)=1.297 E(BOND)=627.475 E(ANGL)=154.308 | | E(DIHE)=1644.164 E(IMPR)=48.893 E(VDW )=1548.451 E(ELEC)=-21010.436 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=4.546 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.201 grad(E)=0.817 E(BOND)=626.937 E(ANGL)=154.105 | | E(DIHE)=1644.251 E(IMPR)=48.571 E(VDW )=1550.266 E(ELEC)=-21013.155 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=4.518 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.455 grad(E)=1.042 E(BOND)=626.875 E(ANGL)=154.250 | | E(DIHE)=1644.298 E(IMPR)=48.654 E(VDW )=1551.230 E(ELEC)=-21014.574 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=4.505 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.301 grad(E)=0.858 E(BOND)=627.130 E(ANGL)=153.944 | | E(DIHE)=1644.333 E(IMPR)=48.400 E(VDW )=1552.992 E(ELEC)=-21017.887 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=4.484 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16986.524 grad(E)=1.170 E(BOND)=627.472 E(ANGL)=154.016 | | E(DIHE)=1644.352 E(IMPR)=48.498 E(VDW )=1553.870 E(ELEC)=-21019.508 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=4.474 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.333 grad(E)=2.141 E(BOND)=629.054 E(ANGL)=154.332 | | E(DIHE)=1644.373 E(IMPR)=49.282 E(VDW )=1556.591 E(ELEC)=-21025.713 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=4.456 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16987.810 grad(E)=1.260 E(BOND)=628.333 E(ANGL)=154.090 | | E(DIHE)=1644.364 E(IMPR)=48.459 E(VDW )=1555.549 E(ELEC)=-21023.362 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=4.463 | ------------------------------------------------------------------------------- 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 5661 SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5661 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_16.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_16_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_16.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_16.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5679 exclusions and 4748 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-449.913 grad(E)=2.479 E(BOND)=69.613 E(ANGL)=108.590 | | E(DIHE)=548.121 E(IMPR)=48.459 E(VDW )=-516.893 E(ELEC)=-712.560 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=4.463 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-449.913 grad(E)=2.479 E(BOND)=69.613 E(ANGL)=108.590 | | E(DIHE)=548.121 E(IMPR)=48.459 E(VDW )=-516.893 E(ELEC)=-712.560 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=4.463 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.537616E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 46.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 148 overall scale = 200.0000 Number of dihedral angle restraints= 148 Number of violations greater than 0.000: 13 RMS deviation= 0.181 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.180905 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 13.0000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.607861E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.458 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.458193 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 15 RMS deviation= 1.144 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14371 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1000 RMS deviation= 41.929 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.9288 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5661 atoms have been selected out of 5661 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1857 atoms have been selected out of 5661 ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_16.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_16_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3804 atoms have been selected out of 5661 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 = 14991648 current use = 0 bytes HEAP: maximum overhead = 3584 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14991648 bytes Maximum dynamic memory overhead: 3584 bytes Program started at: 14:15:41 on 22-Jan-2010 Program stopped at: 14:19:44 on 22-Jan-2010 CPU time used: 243.0590 seconds ============================================================