============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.3 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve,J.-S.Jiang,J.M.Krahn, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, G.F.Schroeder, T.Simonson, G.L.Warren. Copyright (c) 1997-2010 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) with 8 threads Program started by: gliu Program started at: 14:40:22 on 29-Apr-2011 ============================================================ 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>remarks modified for refinement in water of monomers, dimers, RDC, metals CNSsolve>remarks Roberto Tejero, 2011 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 108281628 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.108282E+09 (real) CNSsolve>evaluate ($count = 8 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 8.00000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($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 $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_08.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_08.pdb" (string) CNSsolve> evaluate ($axismtf1 = "TOPOWAT:axis1.mtf") ! file with axis MTF EVALUATE: symbol $AXISMTF1 set to "TOPOWAT:axis1.mtf" (string) CNSsolve> evaluate ($file1sani = "or36_rdc1.tbl") ! file with RDC restraints media 1 EVALUATE: symbol $FILE1SANI set to "or36_rdc1.tbl" (string) CNSsolve> evaluate ($da1 = 6.326 ) EVALUATE: symbol $DA1 set to 6.32600 (real) CNSsolve> evaluate ($rhomb1 = 0.593 ) EVALUATE: symbol $RHOMB1 set to 0.593000 (real) CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani2_f = 0.2 ) EVALUATE: symbol $KSANI2_F set to 0.200000 (real) CNSsolve> evaluate ($ksani2_i = 0.01) EVALUATE: symbol $KSANI2_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani2_fctr = ($ksani2_f/$ksani2_i)^(1/20)) EVALUATE: symbol $SANI2_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb2 = "ORI2_or36_08.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_08.pdb" (string) CNSsolve> evaluate ($axismtf2 = "TOPOWAT:axis2.mtf") ! file with axis MTF EVALUATE: symbol $AXISMTF2 set to "TOPOWAT:axis2.mtf" (string) CNSsolve> evaluate ($file2sani = "or36_rdc2.tbl") ! file with RDC restraints media 2 EVALUATE: symbol $FILE2SANI set to "or36_rdc2.tbl" (string) CNSsolve> evaluate ($da2 = -6.791 ) EVALUATE: symbol $DA2 set to -6.79100 (real) CNSsolve> evaluate ($rhomb2 = 0.285 ) EVALUATE: symbol $RHOMB2 set to 0.285000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "or36_Jhnha.tbl") CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "or36_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know w hat you are doing.. -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:protein-allhdg5-4.top ASSFIL: file protein-allhdg5-4.top opened. RTFRDR>remarks file toppar/protein-allhdg5-4.top RTFRDR>remarks RTFRDR>remarks file topallhdg.pro version 5.4 date 07-July-10 RTFRDR>remarks for file parallhdg.pro version 5.4 date 07-July-10 or later RTFRDR>remarks Geometric energy function parameters for distance geometry and RTFRDR>remarks simulated annealing. RTFRDR>remarks Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remarks This file contains modifications from M. Williams, UCL London RTFRDR>remarks and multiple modifications for HADDOCK from A. Bonvin, Utrecht University RTFRDR>remarks Last modification 10-July-10 RTFRDR> RTFRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) RTFRDR>set message=off echo=off end RTFRDR> RTFRDR> @@TOPOWAT:water-allhdg5-4.top ASSFIL: file water-allhdg5-4.top opened. RTFRDR>remarks file toppar/water-allhdg5-4.top RTFRDR>remarks RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) RTFRDR>set message=off echo=off end RTFRDR> RTFRDR> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true RTFRDR> @@TOPOWAT:axis.top ASSFIL: file axis.top opened. RTFRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) RTFRDR>set message=off echo=off end RTFRDR> end if RTFRDR> @@TOPOWAT:ion.top ASSFIL: file ion.top opened. RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) RTFRDR>set message=off echo=off end RTFRDR> RTFRDR>end CNSsolve> CNSsolve>evaluate ($par_nonbonded = $miparm) EVALUATE: symbol $PAR_NONBONDED set to "PARAM19" (string) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:protein-allhdg5-4.param ASSFIL: file protein-allhdg5-4.param opened. PARRDR>remarks file toppar/protein-allhdg5-4.param PARRDR>remark PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR>remark Several modifications for HADDOCK: Alexandre Bonvin, Utrecht Uni PARRDR> PARRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) PARRDR>set message=off echo=off end PARRDR> PARRDR> @@TOPOWAT:water-allhdg5-4.param ASSFIL: file water-allhdg5-4.param opened. PARRDR>remarks file toppar/water-allhdg5-4.param PARRDR>remarks PARRDR>remarks PARAM19.SOL (solvent parameters) PARRDR>remarks =========== PARRDR>remarks available: TIPS3P and DMSO model PARRDR> PARRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) PARRDR>set message=off echo=off end PARRDR> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true PARRDR> @@TOPOWAT:axis.param ASSFIL: file axis.param opened. PARRDR>remark para_anis.pro PARRDR>remark molecule for anisotropy PARRDR> PARRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) PARRDR>set message=off echo=off end PARRDR> end if PARRDR> @@TOPOWAT:ion.param ASSFIL: file ion.param opened. PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) MESSage=NORM EVALUATE: symbol $OLD_MESSAGE set to "NORM" (string) ECHO=TRUE {ON} EVALUATE: symbol $OLD_ECHO set to TRUE (logical) PARRDR>set message=off echo=off end PARRDR> 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 bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF 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 NEXTCD: condition evaluated as false CNSsolve> parameter CNSsolve> if ( $Elecs = "short" ) then CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.0 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> else {* ---- long cutoffs ---- *} CNSsolve> nbonds CNSsolve> cutnb=12 ctonnb=5.5 ctofnb=11.0 wmin=1.0 CNSsolve> nbxmod=5 tolerance=0.5 repel=0.0 cdie shift CNSsolve> eps=1.0 e14fac=0.4 inhibit=0.25 CNSsolve> end CNSsolve> end if CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> if ( $Elecs = "short" ) then NEXTCD: condition evaluated as true PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.0 NBDSET> repel=0.0 tolerance 0.5 nbxmod=5 NBDSET> atom cdiel shift NBDSET> eps=1.0 e14fac=0.4 inhibit 0.25 ! test NBDSET> end PARRDR> else {* ---- long cutoffs ---- *} PARRDR> nbonds PARRDR> cutnb=12 ctonnb=5.5 ctofnb=11.0 wmin=1.0 PARRDR> nbxmod=5 tolerance=0.5 repel=0.0 cdie shift PARRDR> eps=1.0 e14fac=0.4 inhibit=0.25 PARRDR> end PARRDR> end if PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.3 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 ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.3 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> {* --- begins --- *} CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") EVALUATE: symbol $PDBFILE set to "cnsPDB/sa_cns_8.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$strucfile ASSFIL: file or36_h2o.mtf opened. STRUcture>data_cns_mtf REMARKS FILENAME="or36_h2o.mtf" REMARKS coordinates built for atom: A MET 1 HT1 REMARKS coordinates built for atom: A MET 1 HT2 REMARKS coordinates built for atom: A MET 1 HT3 REMARKS coordinates built for atom: A HIS 129 HE2 REMARKS coordinates built for atom: A HIS 130 HE2 REMARKS coordinates built for atom: A HIS 131 HE2 REMARKS coordinates built for atom: A HIS 132 HE2 REMARKS coordinates built for atom: A HIS 133 HE2 REMARKS coordinates built for atom: A HIS 134 HE2 REMARKS coordinates built for atom: A HIS 134 OXT REMARKS DATE:29-Apr-2011 14:40:07 created by user: gliu REMARKS VERSION:1.3 Status of internal molecular topology database: -> NATOM= 2282(MAXA= 1000000) NBOND= 2294(MAXB= 1000000) -> NTHETA= 4184(MAXT= 2000000) NGRP= 136(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) STRUcture> STRUcture> STRUcture> {* load RDC from 1 alignment media *} STRUcture> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true STRUcture> @@$axismtf1 ASSFIL: file axis1.mtf opened. STRUcture>data_cns_mtf REMARKS FILENAME="axis1.mtf" REMARKS file toppar/protein.link REMARKS REMARKS this is a macro to define standard protein peptide bonds REMARKS and termini to generate a protein sequence. REMARKS DATE:10-Dec-2010 13:23:13 created by user: roberto REMARKS VERSION:1.21 Status of internal molecular topology database: -> NATOM= 2286(MAXA= 1000000) NBOND= 2297(MAXB= 1000000) -> NTHETA= 4187(MAXT= 2000000) NGRP= 137(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) STRUcture> STRUcture> end if STRUcture> STRUcture> {* load RDC from 2 alignment media *} STRUcture> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true STRUcture> @@$axismtf2 ASSFIL: file axis2.mtf opened. STRUcture>data_cns_mtf REMARKS FILENAME="axis2.mtf" REMARKS file toppar/protein.link REMARKS REMARKS this is a macro to define standard protein peptide bonds REMARKS and termini to generate a protein sequence. REMARKS DATE:10-Dec-2010 13:22:59 created by user: roberto REMARKS VERSION:1.21 Status of internal molecular topology database: -> NATOM= 2290(MAXA= 1000000) NBOND= 2300(MAXB= 1000000) -> NTHETA= 4190(MAXT= 2000000) NGRP= 138(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) STRUcture> STRUcture> end if STRUcture> end CNSsolve> CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> coor @@$pdbfile ASSFIL: file sa_cns_8.pdb opened. COOR>REMARK FILENAME="sa_cns_8.pdb" COOR>REMARK coordinates built for atom: A MET 1 HT1 COOR>REMARK coordinates built for atom: A MET 1 HT2 COOR>REMARK coordinates built for atom: A MET 1 HT3 COOR>REMARK coordinates built for atom: A HIS 129 HE2 COOR>REMARK coordinates built for atom: A HIS 130 HE2 COOR>REMARK coordinates built for atom: A HIS 131 HE2 COOR>REMARK coordinates built for atom: A HIS 132 HE2 COOR>REMARK coordinates built for atom: A HIS 133 HE2 COOR>REMARK coordinates built for atom: A HIS 134 HE2 COOR>REMARK coordinates built for atom: A HIS 134 OXT COOR>REMARK DATE:29-Apr-2011 14:40:12 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 3.279 -1.407 0.335 1.00 1.24 A COOR>ATOM 2 CB MET A 1 3.024 -2.586 2.103 1.00 54.00 A %READC-WRN: still 8 missing coordinates (in selected subset) CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> coor @@$axispdb1 ASSFIL: file ORI1_or36_08.pdb opened. COOR>ATOM 9900 X ANI 900 36.472 -15.609 -13.395 1.00 0.00 COOR>ATOM 9901 Y ANI 900 37.757 -15.808 -13.952 1.00 0.00 %READC-WRN: still 4 missing coordinates (in selected subset) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> coor @@$axispdb2 ASSFIL: file ORI2_or36_08.pdb opened. COOR>ATOM 9904 X ANI 901 65.848 -50.529 -33.234 1.00 0.00 COOR>ATOM 9905 Y ANI 901 65.247 -51.429 -32.324 1.00 0.00 CNSsolve> end if CNSsolve> CNSsolve> {* ------------ coord translation -------------- *} CNSsolve> show max (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 16.855000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 16.8550 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.171000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.1710 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to 1.15800 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 10.060000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 10.0600 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -25.385000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -25.3850 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 7.66250 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 7.339000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 7.33900 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -35.588000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -35.5880 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 14.1245 (real) CNSsolve> CNSsolve> coord translate COOR-TRAN> selection = ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 COOR: using atom subset. COOR-TRAN> vector = ( $x_centr $y_centr $z_centr ) COOR-TRAN> end COOR: translation vector =( 1.158000 7.662500 14.124500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> do (refx = x) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refy = y) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refz = z) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> CNSsolve> {* ------- generate water layer ------ *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> do (segid = "PROT") (segid " ") SELRPN: 8 atoms have been selected out of 2290 CNSsolve> @TOPOWAT:generate_water.cns ASSFIL: file generate_water.cns opened. CNSsolve>!$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 EVALUATE: symbol $BOXLENGTH set to 18.8560 (real) CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) EVALUATE: symbol $THICKNESS set to 8.00000 (real) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) EVALUATE: symbol $PW_DIST set to 4.00000 (real) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule EVALUATE: symbol $WATER_DIAM set to 2.40000 (real) CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) EVALUATE: symbol $DYNCOUNT set to 1.00000 (real) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) EVALUATE: symbol $WATER set to "WAT1" (string) CNSsolve> CNSsolve>!evaluate ($par_nonbonded = "OPLSX") {* Added 2010, RTT *} 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) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 18.013000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 18.0130 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -18.013000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -18.0130 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 17.722500 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 17.7225 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -17.722500 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -17.7225 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 21.463500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 21.4635 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -21.463500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -21.4635 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 3.00000 (real) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 3.00000 (real) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 3.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 18.9850 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 18.6945 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 22.4355 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -37.8410 (real) CNSsolve>while ($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 $XTRANS set to -18.9850 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.5505 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.6945 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2938(MAXA= 1000000) NBOND= 2732(MAXB= 1000000) -> NTHETA= 4406(MAXT= 2000000) NGRP= 354(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2938 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2938 COOR: using atom subset. COOR: translation vector =( -18.985000 -18.694500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2938 CNSsolve> ! all new water 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 2938 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2305(MAXA= 1000000) NBOND= 2310(MAXB= 1000000) -> NTHETA= 4195(MAXT= 2000000) NGRP= 143(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2305 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2953(MAXA= 1000000) NBOND= 2742(MAXB= 1000000) -> NTHETA= 4411(MAXT= 2000000) NGRP= 359(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2953 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2953 COOR: using atom subset. COOR: translation vector =( -18.985000 -18.694500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2953 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 23 atoms have been selected out of 2953 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2953 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 2953 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 2953 Status of internal molecular topology database: -> NATOM= 2404(MAXA= 1000000) NBOND= 2376(MAXB= 1000000) -> NTHETA= 4228(MAXT= 2000000) NGRP= 176(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 2404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3052(MAXA= 1000000) NBOND= 2808(MAXB= 1000000) -> NTHETA= 4444(MAXT= 2000000) NGRP= 392(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3052 COOR: using atom subset. COOR: translation vector =( -18.985000 -18.694500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3052 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 17 atoms have been selected out of 3052 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 159 atoms have been selected out of 3052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 528 atoms have been selected out of 3052 Status of internal molecular topology database: -> NATOM= 2524(MAXA= 1000000) NBOND= 2456(MAXB= 1000000) -> NTHETA= 4268(MAXT= 2000000) NGRP= 216(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 120 atoms have been selected out of 2524 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3172(MAXA= 1000000) NBOND= 2888(MAXB= 1000000) -> NTHETA= 4484(MAXT= 2000000) NGRP= 432(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3172 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3172 COOR: using atom subset. COOR: translation vector =( -18.985000 -18.694500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3172 CNSsolve> ! all new water 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 3172 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3172 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3172 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3172 Status of internal molecular topology database: -> NATOM= 2524(MAXA= 1000000) NBOND= 2456(MAXB= 1000000) -> NTHETA= 4268(MAXT= 2000000) NGRP= 216(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2524 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 0.161500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3172(MAXA= 1000000) NBOND= 2888(MAXB= 1000000) -> NTHETA= 4484(MAXT= 2000000) NGRP= 432(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3172 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3172 COOR: using atom subset. COOR: translation vector =( -18.985000 0.161500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3172 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 29 atoms have been selected out of 3172 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3172 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 139 atoms have been selected out of 3172 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 3172 Status of internal molecular topology database: -> NATOM= 2668(MAXA= 1000000) NBOND= 2552(MAXB= 1000000) -> NTHETA= 4316(MAXT= 2000000) NGRP= 264(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 2668 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3316(MAXA= 1000000) NBOND= 2984(MAXB= 1000000) -> NTHETA= 4532(MAXT= 2000000) NGRP= 480(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3316 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3316 COOR: using atom subset. COOR: translation vector =( -18.985000 0.161500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3316 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 94 atoms have been selected out of 3316 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3316 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 59 atoms have been selected out of 3316 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 3316 Status of internal molecular topology database: -> NATOM= 2857(MAXA= 1000000) NBOND= 2678(MAXB= 1000000) -> NTHETA= 4379(MAXT= 2000000) NGRP= 327(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 2857 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3505(MAXA= 1000000) NBOND= 3110(MAXB= 1000000) -> NTHETA= 4595(MAXT= 2000000) NGRP= 543(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3505 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3505 COOR: using atom subset. COOR: translation vector =( -18.985000 0.161500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3505 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 42 atoms have been selected out of 3505 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3505 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 112 atoms have been selected out of 3505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3505 Status of internal molecular topology database: -> NATOM= 3043(MAXA= 1000000) NBOND= 2802(MAXB= 1000000) -> NTHETA= 4441(MAXT= 2000000) NGRP= 389(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 3043 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3691(MAXA= 1000000) NBOND= 3234(MAXB= 1000000) -> NTHETA= 4657(MAXT= 2000000) NGRP= 605(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3691 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3691 COOR: using atom subset. COOR: translation vector =( -18.985000 0.161500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3691 CNSsolve> ! all new water 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 3691 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3691 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3691 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3691 Status of internal molecular topology database: -> NATOM= 3043(MAXA= 1000000) NBOND= 2802(MAXB= 1000000) -> NTHETA= 4441(MAXT= 2000000) NGRP= 389(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3043 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 19.0175 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3691(MAXA= 1000000) NBOND= 3234(MAXB= 1000000) -> NTHETA= 4657(MAXT= 2000000) NGRP= 605(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3691 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3691 COOR: using atom subset. COOR: translation vector =( -18.985000 19.017500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3691 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 5 atoms have been selected out of 3691 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3691 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 186 atoms have been selected out of 3691 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 3691 Status of internal molecular topology database: -> NATOM= 3118(MAXA= 1000000) NBOND= 2852(MAXB= 1000000) -> NTHETA= 4466(MAXT= 2000000) NGRP= 414(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 3118 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3766(MAXA= 1000000) NBOND= 3284(MAXB= 1000000) -> NTHETA= 4682(MAXT= 2000000) NGRP= 630(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3766 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3766 COOR: using atom subset. COOR: translation vector =( -18.985000 19.017500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3766 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 3766 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3766 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 148 atoms have been selected out of 3766 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 3766 Status of internal molecular topology database: -> NATOM= 3247(MAXA= 1000000) NBOND= 2938(MAXB= 1000000) -> NTHETA= 4509(MAXT= 2000000) NGRP= 457(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 3247 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3895(MAXA= 1000000) NBOND= 3370(MAXB= 1000000) -> NTHETA= 4725(MAXT= 2000000) NGRP= 673(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3895 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3895 COOR: using atom subset. COOR: translation vector =( -18.985000 19.017500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3895 CNSsolve> ! all new water 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 3895 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3895 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 206 atoms have been selected out of 3895 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 3895 Status of internal molecular topology database: -> NATOM= 3277(MAXA= 1000000) NBOND= 2958(MAXB= 1000000) -> NTHETA= 4519(MAXT= 2000000) NGRP= 467(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 3277 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3925(MAXA= 1000000) NBOND= 3390(MAXB= 1000000) -> NTHETA= 4735(MAXT= 2000000) NGRP= 683(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3925 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3925 COOR: using atom subset. COOR: translation vector =( -18.985000 19.017500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3925 CNSsolve> ! all new water 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 3925 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3925 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3925 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3925 Status of internal molecular topology database: -> NATOM= 3277(MAXA= 1000000) NBOND= 2958(MAXB= 1000000) -> NTHETA= 4519(MAXT= 2000000) NGRP= 467(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3277 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -0.129000 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.5505 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.6945 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3925(MAXA= 1000000) NBOND= 3390(MAXB= 1000000) -> NTHETA= 4735(MAXT= 2000000) NGRP= 683(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3925 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3925 COOR: using atom subset. COOR: translation vector =( -0.129000 -18.694500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3925 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 14 atoms have been selected out of 3925 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3925 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 3925 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 3925 Status of internal molecular topology database: -> NATOM= 3400(MAXA= 1000000) NBOND= 3040(MAXB= 1000000) -> NTHETA= 4560(MAXT= 2000000) NGRP= 508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 3400 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4048(MAXA= 1000000) NBOND= 3472(MAXB= 1000000) -> NTHETA= 4776(MAXT= 2000000) NGRP= 724(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4048 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4048 COOR: using atom subset. COOR: translation vector =( -0.129000 -18.694500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4048 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 87 atoms have been selected out of 4048 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4048 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 66 atoms have been selected out of 4048 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4048 Status of internal molecular topology database: -> NATOM= 3589(MAXA= 1000000) NBOND= 3166(MAXB= 1000000) -> NTHETA= 4623(MAXT= 2000000) NGRP= 571(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 3589 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4237(MAXA= 1000000) NBOND= 3598(MAXB= 1000000) -> NTHETA= 4839(MAXT= 2000000) NGRP= 787(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4237 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4237 COOR: using atom subset. COOR: translation vector =( -0.129000 -18.694500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4237 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 42 atoms have been selected out of 4237 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4237 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 113 atoms have been selected out of 4237 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 4237 Status of internal molecular topology database: -> NATOM= 3772(MAXA= 1000000) NBOND= 3288(MAXB= 1000000) -> NTHETA= 4684(MAXT= 2000000) NGRP= 632(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3772 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4420(MAXA= 1000000) NBOND= 3720(MAXB= 1000000) -> NTHETA= 4900(MAXT= 2000000) NGRP= 848(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4420 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4420 COOR: using atom subset. COOR: translation vector =( -0.129000 -18.694500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4420 CNSsolve> ! all new water 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 4420 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4420 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 4420 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 4420 Status of internal molecular topology database: -> NATOM= 3784(MAXA= 1000000) NBOND= 3296(MAXB= 1000000) -> NTHETA= 4688(MAXT= 2000000) NGRP= 636(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 3784 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 0.161500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4432(MAXA= 1000000) NBOND= 3728(MAXB= 1000000) -> NTHETA= 4904(MAXT= 2000000) NGRP= 852(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4432 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4432 COOR: using atom subset. COOR: translation vector =( -0.129000 0.161500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4432 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 100 atoms have been selected out of 4432 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4432 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 56 atoms have been selected out of 4432 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 4432 Status of internal molecular topology database: -> NATOM= 3964(MAXA= 1000000) NBOND= 3416(MAXB= 1000000) -> NTHETA= 4748(MAXT= 2000000) NGRP= 696(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 3964 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4612(MAXA= 1000000) NBOND= 3848(MAXB= 1000000) -> NTHETA= 4964(MAXT= 2000000) NGRP= 912(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4612 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4612 COOR: using atom subset. COOR: translation vector =( -0.129000 0.161500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 216 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4612 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4612 Status of internal molecular topology database: -> NATOM= 3964(MAXA= 1000000) NBOND= 3416(MAXB= 1000000) -> NTHETA= 4748(MAXT= 2000000) NGRP= 696(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3964 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4612(MAXA= 1000000) NBOND= 3848(MAXB= 1000000) -> NTHETA= 4964(MAXT= 2000000) NGRP= 912(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4612 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4612 COOR: using atom subset. COOR: translation vector =( -0.129000 0.161500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 183 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4612 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4612 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 555 atoms have been selected out of 4612 Status of internal molecular topology database: -> NATOM= 4057(MAXA= 1000000) NBOND= 3478(MAXB= 1000000) -> NTHETA= 4779(MAXT= 2000000) NGRP= 727(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 93 atoms have been selected out of 4057 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4705(MAXA= 1000000) NBOND= 3910(MAXB= 1000000) -> NTHETA= 4995(MAXT= 2000000) NGRP= 943(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4705 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4705 COOR: using atom subset. COOR: translation vector =( -0.129000 0.161500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4705 CNSsolve> ! all new water 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 4705 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4705 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 189 atoms have been selected out of 4705 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 4705 Status of internal molecular topology database: -> NATOM= 4138(MAXA= 1000000) NBOND= 3532(MAXB= 1000000) -> NTHETA= 4806(MAXT= 2000000) NGRP= 754(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 4138 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 19.0175 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4786(MAXA= 1000000) NBOND= 3964(MAXB= 1000000) -> NTHETA= 5022(MAXT= 2000000) NGRP= 970(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4786 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4786 COOR: using atom subset. COOR: translation vector =( -0.129000 19.017500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4786 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 10 atoms have been selected out of 4786 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4786 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 177 atoms have been selected out of 4786 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 4786 Status of internal molecular topology database: -> NATOM= 4225(MAXA= 1000000) NBOND= 3590(MAXB= 1000000) -> NTHETA= 4835(MAXT= 2000000) NGRP= 783(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 4225 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4873(MAXA= 1000000) NBOND= 4022(MAXB= 1000000) -> NTHETA= 5051(MAXT= 2000000) NGRP= 999(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4873 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4873 COOR: using atom subset. COOR: translation vector =( -0.129000 19.017500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4873 CNSsolve> ! all new water 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 4873 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4873 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 88 atoms have been selected out of 4873 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4873 Status of internal molecular topology database: -> NATOM= 4402(MAXA= 1000000) NBOND= 3708(MAXB= 1000000) -> NTHETA= 4894(MAXT= 2000000) NGRP= 842(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4402 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5050(MAXA= 1000000) NBOND= 4140(MAXB= 1000000) -> NTHETA= 5110(MAXT= 2000000) NGRP= 1058(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5050 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5050 COOR: using atom subset. COOR: translation vector =( -0.129000 19.017500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5050 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 46 atoms have been selected out of 5050 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5050 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 109 atoms have been selected out of 5050 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 5050 Status of internal molecular topology database: -> NATOM= 4585(MAXA= 1000000) NBOND= 3830(MAXB= 1000000) -> NTHETA= 4955(MAXT= 2000000) NGRP= 903(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 4585 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5233(MAXA= 1000000) NBOND= 4262(MAXB= 1000000) -> NTHETA= 5171(MAXT= 2000000) NGRP= 1119(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5233 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5233 COOR: using atom subset. COOR: translation vector =( -0.129000 19.017500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5233 CNSsolve> ! all new water 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 5233 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5233 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5233 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5233 Status of internal molecular topology database: -> NATOM= 4591(MAXA= 1000000) NBOND= 3834(MAXB= 1000000) -> NTHETA= 4957(MAXT= 2000000) NGRP= 905(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 4591 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 18.7270 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.5505 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.6945 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5239(MAXA= 1000000) NBOND= 4266(MAXB= 1000000) -> NTHETA= 5173(MAXT= 2000000) NGRP= 1121(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5239 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5239 COOR: using atom subset. COOR: translation vector =( 18.727000 -18.694500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5239 CNSsolve> ! all new water 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 5239 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5239 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 203 atoms have been selected out of 5239 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 5239 Status of internal molecular topology database: -> NATOM= 4627(MAXA= 1000000) NBOND= 3858(MAXB= 1000000) -> NTHETA= 4969(MAXT= 2000000) NGRP= 917(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 4627 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5275(MAXA= 1000000) NBOND= 4290(MAXB= 1000000) -> NTHETA= 5185(MAXT= 2000000) NGRP= 1133(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5275 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5275 COOR: using atom subset. COOR: translation vector =( 18.727000 -18.694500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5275 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 5275 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5275 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 147 atoms have been selected out of 5275 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 5275 Status of internal molecular topology database: -> NATOM= 4759(MAXA= 1000000) NBOND= 3946(MAXB= 1000000) -> NTHETA= 5013(MAXT= 2000000) NGRP= 961(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 4759 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5407(MAXA= 1000000) NBOND= 4378(MAXB= 1000000) -> NTHETA= 5229(MAXT= 2000000) NGRP= 1177(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5407 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5407 COOR: using atom subset. COOR: translation vector =( 18.727000 -18.694500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5407 CNSsolve> ! all new water 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 5407 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5407 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 5407 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 5407 Status of internal molecular topology database: -> NATOM= 4807(MAXA= 1000000) NBOND= 3978(MAXB= 1000000) -> NTHETA= 5029(MAXT= 2000000) NGRP= 977(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 4807 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5455(MAXA= 1000000) NBOND= 4410(MAXB= 1000000) -> NTHETA= 5245(MAXT= 2000000) NGRP= 1193(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5455 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5455 COOR: using atom subset. COOR: translation vector =( 18.727000 -18.694500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5455 CNSsolve> ! all new water 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 5455 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5455 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5455 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5455 Status of internal molecular topology database: -> NATOM= 4807(MAXA= 1000000) NBOND= 3978(MAXB= 1000000) -> NTHETA= 5029(MAXT= 2000000) NGRP= 977(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4807 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 0.161500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5455(MAXA= 1000000) NBOND= 4410(MAXB= 1000000) -> NTHETA= 5245(MAXT= 2000000) NGRP= 1193(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5455 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5455 COOR: using atom subset. COOR: translation vector =( 18.727000 0.161500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5455 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 12 atoms have been selected out of 5455 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5455 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 5455 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 5455 Status of internal molecular topology database: -> NATOM= 4936(MAXA= 1000000) NBOND= 4064(MAXB= 1000000) -> NTHETA= 5072(MAXT= 2000000) NGRP= 1020(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 4936 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5584(MAXA= 1000000) NBOND= 4496(MAXB= 1000000) -> NTHETA= 5288(MAXT= 2000000) NGRP= 1236(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5584 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5584 COOR: using atom subset. COOR: translation vector =( 18.727000 0.161500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5584 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 95 atoms have been selected out of 5584 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5584 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 62 atoms have been selected out of 5584 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 5584 Status of internal molecular topology database: -> NATOM= 5113(MAXA= 1000000) NBOND= 4182(MAXB= 1000000) -> NTHETA= 5131(MAXT= 2000000) NGRP= 1079(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 5113 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5761(MAXA= 1000000) NBOND= 4614(MAXB= 1000000) -> NTHETA= 5347(MAXT= 2000000) NGRP= 1295(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5761 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5761 COOR: using atom subset. COOR: translation vector =( 18.727000 0.161500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5761 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 31 atoms have been selected out of 5761 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5761 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 122 atoms have been selected out of 5761 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 5761 Status of internal molecular topology database: -> NATOM= 5302(MAXA= 1000000) NBOND= 4308(MAXB= 1000000) -> NTHETA= 5194(MAXT= 2000000) NGRP= 1142(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 5302 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5950(MAXA= 1000000) NBOND= 4740(MAXB= 1000000) -> NTHETA= 5410(MAXT= 2000000) NGRP= 1358(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5950 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5950 COOR: using atom subset. COOR: translation vector =( 18.727000 0.161500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5950 CNSsolve> ! all new water 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 5950 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5950 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5950 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5950 Status of internal molecular topology database: -> NATOM= 5308(MAXA= 1000000) NBOND= 4312(MAXB= 1000000) -> NTHETA= 5196(MAXT= 2000000) NGRP= 1144(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5308 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 19.0175 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5956(MAXA= 1000000) NBOND= 4744(MAXB= 1000000) -> NTHETA= 5412(MAXT= 2000000) NGRP= 1360(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5956 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5956 COOR: using atom subset. COOR: translation vector =( 18.727000 19.017500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5956 CNSsolve> ! all new water 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 5956 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5956 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 5956 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 5956 Status of internal molecular topology database: -> NATOM= 5323(MAXA= 1000000) NBOND= 4322(MAXB= 1000000) -> NTHETA= 5201(MAXT= 2000000) NGRP= 1149(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5323 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5971(MAXA= 1000000) NBOND= 4754(MAXB= 1000000) -> NTHETA= 5417(MAXT= 2000000) NGRP= 1365(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5971 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5971 COOR: using atom subset. COOR: translation vector =( 18.727000 19.017500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 14 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 168 atoms have been selected out of 5971 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 546 atoms have been selected out of 5971 Status of internal molecular topology database: -> NATOM= 5425(MAXA= 1000000) NBOND= 4390(MAXB= 1000000) -> NTHETA= 5235(MAXT= 2000000) NGRP= 1183(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 102 atoms have been selected out of 5425 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6073(MAXA= 1000000) NBOND= 4822(MAXB= 1000000) -> NTHETA= 5451(MAXT= 2000000) NGRP= 1399(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6073 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6073 COOR: using atom subset. COOR: translation vector =( 18.727000 19.017500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6073 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 21 atoms have been selected out of 6073 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6073 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 6073 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 6073 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 18.727000 19.017500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 37.5830 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.5505 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.6945 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 -18.694500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 -18.694500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 -18.694500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 -18.694500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 0.161500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 0.161500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 0.161500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 0.161500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 0.161500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 19.0175 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.2915 (real) CNSsolve> while ($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 $ZTRANS set to -22.4355 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 19.017500 -22.435500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -3.57950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 19.017500 -3.579500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2765 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 19.017500 15.276500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1325 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6187(MAXA= 1000000) NBOND= 4898(MAXB= 1000000) -> NTHETA= 5489(MAXT= 2000000) NGRP= 1437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6187 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6187 COOR: using atom subset. COOR: translation vector =( 37.583000 19.017500 34.132500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> ! all new water 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 6187 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6187 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6187 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6187 Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5539 atoms have been selected out of 5539 CNSsolve>show min (store1) (segid w*) SELRPN: 3249 atoms have been selected out of 5539 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3249 atoms have been selected out of 5539 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3249 atoms have been selected out of 5539 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3249 atoms have been selected out of 5539 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5539 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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: 8 atoms have been selected out of 5539 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_08_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_08_waterIni.pdb opened. CNSsolve> end if CNSsolve> CNSsolve> noe {* -- NOE section -- *} NOE> reset NOE> nrestraints 15000 NOE: allocating space for 15000 restraints. NOE> ceiling 1000 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 or36_noe.tbl opened. NOE> assign ((resid 3 and name HA )) ( (resid 4 and name HN )) 3.04 1.24 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 4 and name HN )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 4 and name HN )) 3.60 1.80 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 78 and name HB )) 5.89 4.09 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 4 and name HN )) 5.16 3.36 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 5 and name HN )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 5 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 5 and name HN )) 4.53 2.73 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 55 and name HD1* )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 6 and name HN )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 6 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 6 and name HN )) 3.48 1.68 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 78 and name HG1* )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 7 and name HN )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 7 and name HN )) 3.33 1.53 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 7 and name HN )) 3.33 1.53 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 8 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 8 and name HN )) 3.13 1.33 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 8 and name HN )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 8 and name HN )) 3.38 1.58 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 8 and name HN )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 9 and name HN )) 4.98 3.18 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 9 and name HN )) 2.92 1.12 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 9 and name HN )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 9 and name HN )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 9 and name HN )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 9 and name HN )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HB )) ( (resid 10 and name HN )) 4.42 2.62 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 10 and name HN )) 4.35 2.55 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 11 and name HN )) 3.13 1.33 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB2 )) ( (resid 11 and name HN )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB1 )) ( (resid 11 and name HN )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 14 and name HN )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HB1 )) ( (resid 14 and name HN )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HB2 )) ( (resid 14 and name HN )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HG1 )) ( (resid 14 and name HN )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 15 and name HN )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB1 )) ( (resid 15 and name HN )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB2 )) ( (resid 15 and name HN )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HB )) ( (resid 16 and name HN )) 2.74 0.94 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 16 and name HN )) 3.16 1.36 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG11 )) ( (resid 16 and name HN )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG12 )) ( (resid 16 and name HN )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HD1* )) ( (resid 16 and name HN )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 17 and name HN )) 2.82 1.02 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 18 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 18 and name HN )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB2 )) ( (resid 18 and name HN )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG2 )) ( (resid 18 and name HN )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 19 and name HN )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 19 and name HN )) 3.59 1.79 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 19 and name HN )) 4.83 3.03 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 20 and name HN )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 20 and name HN )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HB2 )) ( (resid 21 and name HN )) 3.15 1.35 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HG2 )) ( (resid 21 and name HN )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HG1 )) ( (resid 21 and name HN )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 5.27 3.47 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 3.17 1.37 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB2 )) ( (resid 28 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 28 and name HN )) 5.32 3.52 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.86 1.06 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB2 )) ( (resid 29 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB1 )) ( (resid 29 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG2 )) ( (resid 29 and name HN )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG1 )) ( (resid 29 and name HN )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 2.90 1.10 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HB )) ( (resid 30 and name HN )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HG2* )) ( (resid 30 and name HN )) 4.28 2.48 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HG1* )) ( (resid 30 and name HN )) 3.45 1.65 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.87 1.07 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB2 )) ( (resid 31 and name HN )) 4.36 2.56 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB1 )) ( (resid 31 and name HN )) 4.36 2.56 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 33 and name HN )) 2.91 1.11 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 33 and name HN )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 33 and name HN )) 3.76 1.96 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 33 and name HN )) 4.28 2.48 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 34 and name HN )) 2.99 1.19 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 35 and name HN )) 5.73 3.93 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB2 )) ( (resid 35 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB1 )) ( (resid 35 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HB2 )) ( (resid 36 and name HN )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HB1 )) ( (resid 36 and name HN )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HB1 )) ( (resid 37 and name HN )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HN )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HB1 )) ( (resid 38 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HB2 )) ( (resid 38 and name HN )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HG2 )) ( (resid 38 and name HN )) 5.86 4.06 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HG1 )) ( (resid 38 and name HN )) 5.86 4.06 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB1 )) ( (resid 39 and name HN )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 39 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 39 and name HN )) 3.48 1.68 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 39 and name HN )) 4.70 2.90 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 41 and name HN )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB2 )) ( (resid 41 and name HN )) 3.08 1.28 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HG2 )) ( (resid 41 and name HN )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HG1 )) ( (resid 41 and name HN )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 43 and name HN )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HG2 )) ( (resid 45 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HG1 )) ( (resid 45 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HD2 )) ( (resid 45 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HD1 )) ( (resid 45 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 46 and name HN )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB1 )) ( (resid 46 and name HN )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HG )) ( (resid 46 and name HN )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD2* )) ( (resid 46 and name HN )) 4.57 2.77 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HB* )) ( (resid 47 and name HN )) 3.32 1.52 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 2.50 0.70 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HA )) ( (resid 48 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HB1 )) ( (resid 48 and name HN )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 5.57 3.77 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HB2 )) ( (resid 51 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HB1 )) ( (resid 51 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HB2 )) ( (resid 53 and name HN )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HB1 )) ( (resid 53 and name HN )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HB2 )) ( (resid 54 and name HN )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HB1 )) ( (resid 54 and name HN )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 3.17 1.37 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HB )) ( (resid 55 and name HN )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 55 and name HN )) 3.34 1.54 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HD1* )) ( (resid 55 and name HN )) 4.17 2.37 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB1 )) ( (resid 56 and name HN )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB2 )) ( (resid 56 and name HN )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HG )) ( (resid 56 and name HN )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 56 and name HG2* )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 56 and name HN )) 3.25 1.45 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 2.95 1.15 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HB )) ( (resid 57 and name HN )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG11 )) ( (resid 57 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HD1* )) ( (resid 57 and name HN )) 3.59 1.79 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HA )) ( (resid 58 and name HN )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HB )) ( (resid 58 and name HN )) 5.37 3.57 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 58 and name HN )) 3.24 1.44 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 58 and name HN )) 4.74 2.94 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 58 and name HN )) 5.02 3.22 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 59 and name HN )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB2 )) ( (resid 59 and name HN )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 60 and name HN )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 61 and name HN )) 6.16 4.36 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 3.19 1.39 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 61 and name HN )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 61 and name HN )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HB2 )) ( (resid 62 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HB1 )) ( (resid 62 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HB1 )) ( (resid 63 and name HN )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 64 and name HN )) 2.90 1.10 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB2 )) ( (resid 64 and name HN )) 3.45 1.65 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB1 )) ( (resid 64 and name HN )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HD2* )) ( (resid 64 and name HN )) 4.77 2.97 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 65 and name HN )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HB2 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 65 and name HN )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD1* )) ( (resid 65 and name HN )) 4.65 2.85 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 65 and name HN )) 3.95 2.15 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG1 )) ( (resid 66 and name HN )) 4.36 2.56 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 67 and name HN )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB2 )) ( (resid 67 and name HN )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 68 and name HN )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB2 )) ( (resid 68 and name HN )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB1 )) ( (resid 68 and name HN )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 68 and name HN )) 5.88 4.08 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 71 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 69 and name HN )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 69 and name HN )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB1 )) ( (resid 69 and name HN )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HG )) ( (resid 69 and name HN )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 69 and name HN )) 4.94 3.14 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 69 and name HN )) 5.15 3.35 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HB2 )) ( (resid 70 and name HN )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 71 and name HN )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB2 )) ( (resid 71 and name HN )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB1 )) ( (resid 71 and name HN )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 71 and name HN )) 4.03 2.23 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 72 and name HN )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 72 and name HN )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 72 and name HN )) 4.09 2.29 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG11 )) ( (resid 72 and name HN )) 4.90 3.10 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG12 )) ( (resid 72 and name HN )) 5.73 3.93 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HD1* )) ( (resid 72 and name HN )) 5.24 3.44 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HB2 )) ( (resid 73 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HB1 )) ( (resid 73 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HG )) ( (resid 75 and name HN )) 5.66 3.86 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 75 and name HN )) 4.50 2.70 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 75 and name HN )) ( (resid 76 and name HN )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HB2 )) ( (resid 77 and name HN )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HB1 )) ( (resid 77 and name HN )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HN )) ( (resid 78 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HA )) ( (resid 78 and name HN )) 2.98 1.18 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HA )) ( (resid 79 and name HN )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HB )) ( (resid 79 and name HN )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG2* )) ( (resid 79 and name HN )) 3.96 2.16 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 79 and name HN )) 3.54 1.74 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HA )) ( (resid 80 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HB2 )) ( (resid 80 and name HN )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HB1 )) ( (resid 80 and name HN )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HA )) ( (resid 81 and name HN )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 81 and name HN )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 81 and name HN )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 82 and name HN )) 3.02 1.22 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 82 and name HN )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HG )) ( (resid 82 and name HN )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 82 and name HN )) 4.93 3.13 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 83 and name HN )) 5.25 3.45 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 2.98 1.18 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 83 and name HN )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 83 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 83 and name HN )) 3.59 1.79 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 107 and name HG1* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 84 and name HN )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 84 and name HN )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG2 )) ( (resid 84 and name HN )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG1 )) ( (resid 84 and name HN )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 85 and name HN )) 4.90 3.10 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 2.96 1.16 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB2 )) ( (resid 85 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB1 )) ( (resid 85 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 86 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HA )) ( (resid 87 and name HN )) 2.86 1.06 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 88 and name HN )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB2 )) ( (resid 88 and name HN )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB2 )) ( (resid 89 and name HN )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB1 )) ( (resid 89 and name HN )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HB2 )) ( (resid 90 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HB1 )) ( (resid 90 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 91 and name HN )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB2 )) ( (resid 91 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB1 )) ( (resid 91 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HG )) ( (resid 91 and name HN )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 91 and name HN )) 4.32 2.52 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 91 and name HN )) 4.59 2.79 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HB2 )) ( (resid 93 and name HN )) 2.93 1.13 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HG2 )) ( (resid 93 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HG1 )) ( (resid 93 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HN )) ( (resid 94 and name HN )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HB2 )) ( (resid 94 and name HN )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HB1 )) ( (resid 94 and name HN )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HD* )) ( (resid 94 and name HN )) 4.65 2.85 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB1 )) ( (resid 95 and name HN )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB2 )) ( (resid 95 and name HN )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG2 )) ( (resid 95 and name HN )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG1 )) ( (resid 95 and name HN )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 39 and name HN )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HG2 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HG1 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 98 and name HN )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HB )) ( (resid 98 and name HN )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 98 and name HN )) 4.37 2.57 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 104 and name HG1* )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 99 and name HN )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HB2 )) ( (resid 99 and name HN )) 4.02 2.22 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HN )) ( (resid 100 and name HN )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 100 and name HN )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 101 and name HN )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HA )) ( (resid 103 and name HN )) 3.45 1.65 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 104 and name HN )) 2.82 1.02 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB2 )) ( (resid 104 and name HN )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB1 )) ( (resid 104 and name HN )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HA )) ( (resid 105 and name HN )) 2.99 1.19 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HB )) ( (resid 105 and name HN )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HG2* )) ( (resid 105 and name HN )) 4.23 2.43 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HA )) ( (resid 106 and name HN )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB2 )) ( (resid 106 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB1 )) ( (resid 106 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG2 )) ( (resid 106 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG1 )) ( (resid 106 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 107 and name HN )) 2.92 1.12 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB1 )) ( (resid 107 and name HN )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 107 and name HN )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HA )) ( (resid 108 and name HN )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 108 and name HN )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 108 and name HN )) 4.03 2.23 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HN )) ( (resid 109 and name HN )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HB )) ( (resid 109 and name HN )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HG2* )) ( (resid 109 and name HN )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 110 and name HN )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HA )) ( (resid 110 and name HN )) 2.77 0.97 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 110 and name HN )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB1 )) ( (resid 111 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 113 and name HN )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB1 )) ( (resid 113 and name HN )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG2 )) ( (resid 113 and name HN )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG1 )) ( (resid 113 and name HN )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 114 and name HN )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 115 and name HN )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB2 )) ( (resid 115 and name HN )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 115 and name HN )) 4.78 2.98 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HD1* )) ( (resid 115 and name HN )) 4.84 3.04 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 100 and name HN )) 4.57 2.77 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 117 and name HN )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 117 and name HN )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 117 and name HN )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 116 and name HG12 )) 5.88 4.08 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG12 )) ( (resid 117 and name HN )) 6.18 4.38 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 116 and name HG11 )) 5.88 4.08 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG11 )) ( (resid 117 and name HN )) 6.18 4.38 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HB )) ( (resid 118 and name HN )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG2* )) ( (resid 118 and name HN )) 3.90 2.10 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 118 and name HN )) 3.72 1.92 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 119 and name HN )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HB2 )) ( (resid 119 and name HN )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB2 )) ( (resid 120 and name HN )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HN )) ( (resid 121 and name HN )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HB2 )) ( (resid 121 and name HN )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HB1 )) ( (resid 121 and name HN )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 121 and name HN )) 4.93 3.13 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB2 )) ( (resid 122 and name HN )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB1 )) ( (resid 122 and name HN )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 123 and name HB2 )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HE* )) ( (resid 122 and name HN )) 5.36 3.56 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HB1 )) ( (resid 123 and name HN )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 124 and name HN )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 124 and name HN )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 124 and name HN )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB2 )) ( (resid 124 and name HN )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HG1 )) ( (resid 124 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HG2 )) ( (resid 124 and name HN )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HB* )) ( (resid 125 and name HN )) 3.64 1.84 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HN )) ( (resid 126 and name HN )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA1 )) ( (resid 126 and name HN )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HN )) ( (resid 127 and name HN )) 2.53 0.73 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 128 and name HN )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB2 )) ( (resid 128 and name HN )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB1 )) ( (resid 128 and name HN )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HG )) ( (resid 128 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HD2* )) ( (resid 128 and name HN )) 4.79 2.99 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HD1* )) ( (resid 128 and name HN )) 4.70 2.90 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 8 and name HD21 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 8 and name HD22 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HA )) ( (resid 10 and name HD21 )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB2 )) ( (resid 10 and name HD21 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB1 )) ( (resid 10 and name HD21 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB2 )) ( (resid 10 and name HD22 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB1 )) ( (resid 10 and name HD22 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HA )) ( (resid 11 and name HD21 )) 5.98 4.18 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HA )) ( (resid 33 and name HD21 )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 33 and name HD22 )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HA )) ( (resid 33 and name HD22 )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HA )) ( (resid 50 and name HD21 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HA )) ( (resid 50 and name HD22 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 88 and name HD21 )) 5.37 3.57 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB2 )) ( (resid 88 and name HD21 )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 88 and name HD22 )) 5.37 3.57 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB2 )) ( (resid 88 and name HD22 )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HA )) ( (resid 25 and name HE21 )) 5.90 4.10 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HA )) ( (resid 25 and name HE22 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 83 and name HE21 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB1 )) ( (resid 83 and name HE21 )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 83 and name HE21 )) 5.36 3.56 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 113 and name HB* )) 5.97 4.17 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE22 )) ( (resid 113 and name HB* )) 6.07 4.27 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 4 and name HB2 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 4 and name HG )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 4 and name HD1* )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 5 and name HD1* )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 4 and name HD2* )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 5 and name HG11 )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 5 and name HG12 )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 6 and name HB1 )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 6 and name HB2 )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 6 and name HD2* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 6 and name HD1* )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 7 and name HB )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 7 and name HN )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 7 and name HG11 )) 4.36 2.56 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 7 and name HD1* )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 8 and name HB1 )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HN )) ( (resid 9 and name HG2* )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 10 and name HB2 )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 10 and name HB1 )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 11 and name HB2 )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 11 and name HB1 )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 11 and name HD21 )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 11 and name HD22 )) 5.91 4.11 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 12 and name HB2 )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 12 and name HB1 )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 13 and name HB1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 13 and name HB2 )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 13 and name HG1 )) 3.43 1.63 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 14 and name HB1 )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 14 and name HB2 )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 14 and name HG )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 14 and name HD1* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 14 and name HD2* )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 15 and name HB )) 3.25 1.45 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 15 and name HN )) 3.96 2.16 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 15 and name HG11 )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 15 and name HG12 )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 15 and name HD1* )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HB1 )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HG2 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HG1 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HG )) 3.04 1.24 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HB1 )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HB2 )) 3.19 1.39 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HG1 )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HG2 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HD1 )) 5.17 3.37 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 17 and name HD2 )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 18 and name HB )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 18 and name HG11 )) 3.24 1.44 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 18 and name HG2* )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 18 and name HG12 )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 18 and name HD1* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HB1 )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HB2 )) 2.79 0.99 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HG2 )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HG1 )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HD2 )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HD1 )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 21 and name HB1 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 21 and name HG2 )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 28 and name HB2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 28 and name HB1 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 28 and name HG2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 28 and name HG1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 29 and name HB )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 29 and name HG2* )) 3.25 1.45 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 29 and name HG1* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 30 and name HG2 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 30 and name HG1 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 57 and name HG11 )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 32 and name HB )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 32 and name HG1* )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 32 and name HG2* )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 33 and name HB2 )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 33 and name HB1 )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 33 and name HD21 )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 35 and name HB2 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 35 and name HB1 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 36 and name HB2 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 37 and name HB1 )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 37 and name HB2 )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 37 and name HG2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 38 and name HB1 )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 38 and name HB2 )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 38 and name HG )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 38 and name HD2* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 38 and name HD1* )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HB2 )) 2.66 0.86 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB2 )) ( (resid 40 and name HN )) 2.83 1.03 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HG2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HG1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 41 and name HG2 )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 41 and name HG1 )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HB2 )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HB1 )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HG2 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HG1 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HB2 )) 2.84 1.04 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HG2 )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HG1 )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HB2 )) ( (resid 44 and name HN )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HG2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HG1 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HB2 )) ( (resid 45 and name HN )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 45 and name HB2 )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 45 and name HB1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 45 and name HG )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 45 and name HD1* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 45 and name HD2* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HN )) ( (resid 46 and name HB* )) 2.71 0.91 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HN )) ( (resid 47 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HN )) ( (resid 47 and name HB1 )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HN )) ( (resid 47 and name HG1 )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HN )) ( (resid 48 and name HG1 )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HN )) ( (resid 51 and name HB2 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HN )) ( (resid 51 and name HB1 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 53 and name HG2 )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 53 and name HG1 )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HB )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HG2* )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HG12 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HG11 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HD1* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 55 and name HB1 )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 55 and name HB2 )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 55 and name HG )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 55 and name HN )) 5.11 3.31 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 55 and name HD1* )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 56 and name HB )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 56 and name HG12 )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 56 and name HG11 )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 56 and name HD1* )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 57 and name HB )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 57 and name HG2* )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 57 and name HG12 )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 57 and name HG11 )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 57 and name HN )) 3.01 1.21 0.45 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 59 and name HB2 )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 59 and name HB1 )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 60 and name HB2 )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 60 and name HB1 )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 61 and name HB2 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 61 and name HB1 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 61 and name HG2 )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 61 and name HG1 )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 62 and name HB2 )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 62 and name HB1 )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 63 and name HB2 )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 63 and name HB1 )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 63 and name HG )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 63 and name HD2* )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 63 and name HD1* )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 64 and name HB2 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 64 and name HB1 )) 3.15 1.35 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 64 and name HD2* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 65 and name HB2 )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 65 and name HG1 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 65 and name HG2 )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 65 and name HD1 )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 66 and name HB2 )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 66 and name HG1 )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 67 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 67 and name HB1 )) 3.08 1.28 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HG2 )) ( (resid 67 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 68 and name HB2 )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 68 and name HB1 )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 68 and name HG )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 68 and name HD1* )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 68 and name HD2* )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 69 and name HB2 )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 69 and name HB1 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 69 and name HG1 )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 69 and name HG2 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 70 and name HB2 )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 70 and name HB1 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 70 and name HG )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 70 and name HD1* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 71 and name HB )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 71 and name HG11 )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 71 and name HG12 )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 71 and name HD1* )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HG2 )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HG1 )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HD2 )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HD1 )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HB2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HB1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HD1* )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HN )) ( (resid 76 and name HB2 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HN )) ( (resid 76 and name HB1 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HN )) ( (resid 76 and name HD* )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HN )) ( (resid 77 and name HB2 )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HN )) ( (resid 77 and name HB1 )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HN )) ( (resid 78 and name HB )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HN )) ( (resid 78 and name HG2* )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HN )) ( (resid 78 and name HG1* )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 80 and name HB2 )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 80 and name HN )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 80 and name HG )) 5.74 3.94 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 80 and name HD2* )) 5.18 3.38 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 81 and name HB1 )) 3.79 1.99 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 81 and name HB2 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD1* )) ( (resid 81 and name HN )) 3.18 1.38 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 81 and name HN )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 82 and name HB2 )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 82 and name HB1 )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 82 and name HG )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 82 and name HD2* )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 82 and name HN )) 3.19 1.39 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 83 and name HB1 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 83 and name HB2 )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 83 and name HG2 )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 83 and name HG1 )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HB2 )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HB1 )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HN )) ( (resid 86 and name HB1 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HN )) ( (resid 86 and name HB2 )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 87 and name HB2 )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 87 and name HB1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HN )) ( (resid 88 and name HB2 )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HN )) ( (resid 88 and name HB1 )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HB2 )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HG )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HD1* )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 91 and name HB1 )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 91 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 91 and name HG1 )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HN )) ( (resid 92 and name HB2 )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HB1 )) ( (resid 92 and name HN )) 3.01 1.21 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HN )) ( (resid 92 and name HG1 )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HN )) ( (resid 93 and name HB2 )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HN )) ( (resid 93 and name HB1 )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HN )) ( (resid 93 and name HD* )) 4.42 2.62 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HB1 )) 3.24 1.44 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HB2 )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HG2 )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HG1 )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HD2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 94 and name HD1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HB2 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HB1 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HG2 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HG1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HD2 )) 5.83 4.03 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HD1 )) 5.83 4.03 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HB2 )) ( (resid 96 and name HN )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HG1 )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HB )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HG12 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HG11 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 98 and name HB2 )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HN )) ( (resid 99 and name HB2 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HN )) ( (resid 99 and name HB1 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HB1 )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HN )) ( (resid 103 and name HB2 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HN )) ( (resid 103 and name HB1 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HN )) ( (resid 104 and name HB )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HN )) ( (resid 104 and name HG1* )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HN )) ( (resid 104 and name HG2* )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 105 and name HB2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 105 and name HB1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HB2 )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HG2 )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HG1 )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HD2 )) 6.05 4.25 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HD1 )) 6.05 4.25 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HN )) ( (resid 107 and name HB )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 107 and name HN )) 3.08 1.28 0.46 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HN )) ( (resid 107 and name HG1* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HN )) ( (resid 108 and name HG2* )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 109 and name HB2 )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 109 and name HB1 )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 110 and name HB2 )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 110 and name HB1 )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HB2 )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HB1 )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HG2 )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 112 and name HB2 )) 3.01 1.21 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 112 and name HB1 )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 112 and name HG2 )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 112 and name HG1 )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 113 and name HB* )) 2.75 0.95 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 114 and name HB2 )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 114 and name HN )) 2.92 1.12 0.44 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 114 and name HG )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 114 and name HD1* )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 114 and name HD2* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HB2 )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HB1 )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 116 and name HB )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 116 and name HG2* )) 4.02 2.22 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 116 and name HG12 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 116 and name HG11 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 116 and name HD1* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 117 and name HB )) 2.89 1.09 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 113 and name HN )) 3.14 1.34 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 117 and name HN )) 4.05 2.25 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HB1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 119 and name HB2 )) 2.86 1.06 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 119 and name HG2 )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 119 and name HG1 )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HN )) ( (resid 120 and name HB2 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HN )) ( (resid 120 and name HB1 )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HB2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HB1 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HG2 )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HG1 )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HE* )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 122 and name HB1 )) 3.05 1.25 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HB1 )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HB2 )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HG1 )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HG2 )) 4.02 2.22 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HD2 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 123 and name HD1 )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HN )) ( (resid 124 and name HB* )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 127 and name HB2 )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 127 and name HB1 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 127 and name HG )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 127 and name HD2* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HN )) ( (resid 127 and name HD1* )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HB2 )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HB1 )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HG2 )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HG1 )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 7 and name HN )) 5.72 3.92 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HN )) ( (resid 10 and name HN )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 21 and name HN )) 3.22 1.42 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 30 and name HN )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 36 and name HN )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 37 and name HN )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 38 and name HN )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 39 and name HN )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 2.68 0.88 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 42 and name HN )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 44 and name HN )) 2.84 1.04 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 45 and name HN )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 46 and name HN )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HN )) ( (resid 47 and name HN )) 3.04 1.24 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HN )) ( (resid 51 and name HN )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 54 and name HN )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 55 and name HN )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 56 and name HN )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 4.93 3.13 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 62 and name HN )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 63 and name HN )) 2.99 1.19 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 66 and name HN )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HN )) ( (resid 73 and name HN )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HN )) ( (resid 77 and name HN )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 6.18 4.38 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HN )) ( (resid 80 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 82 and name HN )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HN )) ( (resid 89 and name HN )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 90 and name HN )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 92 and name HN )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 95 and name HN )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 96 and name HN )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 97 and name HN )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 101 and name HN )) ( (resid 102 and name HN )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HN )) ( (resid 103 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HN )) ( (resid 104 and name HN )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 106 and name HN )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 107 and name HN )) 5.77 3.97 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 111 and name HN )) 3.25 1.45 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 116 and name HN )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 118 and name HN )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 120 and name HN )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 122 and name HN )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 123 and name HN )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HN )) ( (resid 125 and name HN )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 14 and name HN )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 14 and name HN )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HN )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 16 and name HN )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 18 and name HN )) 5.80 4.00 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 17 and name HN )) 6.15 4.35 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 17 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 18 and name HN )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HN )) ( (resid 19 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 19 and name HN )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 20 and name HN )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 20 and name HN )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 20 and name HN )) 4.98 3.18 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HN )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 37 and name HN )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 39 and name HN )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 38 and name HN )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HN )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 40 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 40 and name HN )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 40 and name HN )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 41 and name HN )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 41 and name HN )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 43 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 42 and name HN )) 4.36 2.56 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 44 and name HN )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HA )) ( (resid 43 and name HN )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 43 and name HN )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 43 and name HN )) 5.27 3.47 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 45 and name HN )) 5.52 3.72 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 44 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HA )) ( (resid 44 and name HN )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 46 and name HN )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HN )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HA )) ( (resid 45 and name HN )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 46 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 46 and name HN )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 46 and name HN )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HA )) ( (resid 47 and name HN )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 47 and name HN )) 5.37 3.57 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 64 and name HN )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 64 and name HN )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 64 and name HN )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 66 and name HN )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HN )) ( (resid 65 and name HN )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 65 and name HN )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 67 and name HN )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 66 and name HN )) 5.93 4.13 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 69 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 66 and name HN )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 66 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 68 and name HN )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 67 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 67 and name HN )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 67 and name HN )) 5.68 3.88 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 67 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 68 and name HN )) 4.90 3.10 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 68 and name HN )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 69 and name HN )) 5.96 4.16 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 71 and name HN )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 70 and name HN )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HN )) ( (resid 70 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 72 and name HN )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 71 and name HN )) 4.18 2.38 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 72 and name HN )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 72 and name HN )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 73 and name HN )) 5.55 3.75 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 73 and name HN )) 5.38 3.58 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HN )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 73 and name HN )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HN )) ( (resid 90 and name HN )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 89 and name HN )) 5.66 3.86 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 89 and name HN )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 91 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 92 and name HN )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HN )) ( (resid 94 and name HN )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HN )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 94 and name HN )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 96 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 98 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 98 and name HN )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 98 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 99 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 99 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 99 and name HN )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 112 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HA )) ( (resid 113 and name HN )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 114 and name HN )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HN )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 114 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 116 and name HN )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HN )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 115 and name HN )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 117 and name HN )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HN )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 117 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 118 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 65 and name HN )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 118 and name HN )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 120 and name HN )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 119 and name HN )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 119 and name HN )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 121 and name HN )) 5.70 3.90 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 120 and name HN )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HN )) ( (resid 122 and name HN )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HN )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 121 and name HN )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 124 and name HN )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 123 and name HN )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 125 and name HN )) 5.91 4.11 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HA )) ( (resid 124 and name HN )) 5.25 3.45 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HA )) ( (resid 125 and name HN )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HN )) ( (resid 126 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HN )) ( (resid 128 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 127 and name HN )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 127 and name HN )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 128 and name HN )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 128 and name HN )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 79 and name HN )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 78 and name HA )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 80 and name HA )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 79 and name HN )) 4.54 2.74 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 57 and name HA )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 56 and name HN )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 82 and name HA )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 59 and name HA )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 59 and name HA )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 64 and name HD1* )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 82 and name HD2* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 64 and name HD1* )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 82 and name HD2* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 64 and name HD1* )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 82 and name HD2* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HN )) ( (resid 58 and name HN )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 10 and name HN )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 14 and name HD2* )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 83 and name HB1 )) 6.15 4.35 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 11 and name HN )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HB )) ( (resid 11 and name HN )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 14 and name HB1 )) 5.42 3.62 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 14 and name HD2* )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 14 and name HB2 )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 14 and name HD1* )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 15 and name HD1* )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB2 )) ( (resid 14 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB1 )) ( (resid 14 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB1 )) ( (resid 14 and name HN )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 15 and name HG12 )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 17 and name HB2 )) 4.89 3.09 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB1 )) ( (resid 18 and name HN )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 18 and name HN )) 4.14 2.34 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 21 and name HG2 )) 5.11 3.31 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 22 and name HG2* )) 5.36 3.56 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 57 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 114 and name HD2* )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HE21 )) ( (resid 26 and name HN )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 55 and name HN )) 4.60 2.80 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 54 and name HA )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 29 and name HG2* )) 5.42 3.62 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 54 and name HG2* )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 54 and name HD1* )) 4.83 3.03 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 55 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HN )) ( (resid 57 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 57 and name HD1* )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HN )) ( (resid 32 and name HG2* )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 58 and name HA )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 37 and name HB2 )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 37 and name HB1 )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HG2 )) 5.52 3.72 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HB2 )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 34 and name HN )) 3.37 1.57 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 63 and name HD1* )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HA )) 5.99 4.19 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 34 and name HN )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HN )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 38 and name HN )) 6.19 4.39 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 63 and name HD2* )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 37 and name HB2 )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 63 and name HD2* )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HA )) ( (resid 36 and name HN )) 5.36 3.56 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 39 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HN )) 5.32 3.52 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 63 and name HD1* )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 40 and name HN )) 4.61 2.81 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 41 and name HN )) 4.59 2.79 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 42 and name HN )) 6.11 4.31 0.92 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 70 and name HD1* )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 42 and name HN )) 5.55 3.75 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 45 and name HD1* )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 47 and name HN )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 53 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 54 and name HN )) 5.05 3.25 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 54 and name HN )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 54 and name HN )) 4.32 2.52 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 55 and name HN )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 55 and name HN )) 4.92 3.12 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 56 and name HN )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 56 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 57 and name HN )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 58 and name HN )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 58 and name HN )) 5.26 3.46 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 59 and name HN )) 4.91 3.11 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 63 and name HD1* )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 59 and name HD22 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 59 and name HD21 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HG )) ( (resid 59 and name HN )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HA )) ( (resid 60 and name HN )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HG )) ( (resid 60 and name HN )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 60 and name HN )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB2 )) ( (resid 60 and name HN )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 60 and name HN )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 63 and name HB2 )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 63 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 63 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HN )) ( (resid 63 and name HD1* )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD22 )) ( (resid 61 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 61 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 63 and name HB2 )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 63 and name HG )) 5.59 3.79 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 64 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 65 and name HD1 )) 6.10 4.30 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 63 and name HD1* )) 6.12 4.32 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 63 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 63 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 63 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 63 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 66 and name HN )) 5.28 3.48 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 68 and name HG )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HN )) 4.40 2.60 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 67 and name HN )) 4.49 2.69 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 70 and name HD1* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HN )) 5.42 3.62 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 68 and name HN )) 5.18 3.38 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 72 and name HN )) 5.66 3.86 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HN )) ( (resid 74 and name HN )) 5.88 4.08 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 74 and name HD1* )) 6.17 4.37 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 76 and name HN )) 4.54 2.74 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 76 and name HN )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB2 )) ( (resid 76 and name HN )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB1 )) ( (resid 76 and name HN )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HN )) 5.57 3.77 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 77 and name HN )) 5.31 3.51 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 77 and name HN )) 6.05 4.25 0.91 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 79 and name HN )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HN )) 4.54 2.74 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 79 and name HN )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 79 and name HN )) 5.93 4.13 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 80 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 104 and name HA )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 81 and name HN )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HN )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 90 and name HD1* )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 106 and name HA )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 107 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 83 and name HN )) 4.60 2.80 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HB )) ( (resid 83 and name HN )) 5.11 3.31 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 108 and name HA )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 83 and name HN )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 108 and name HG2* )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 83 and name HE21 )) 5.13 3.33 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 83 and name HE22 )) 5.48 3.68 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 83 and name HE22 )) 4.01 2.21 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 108 and name HG2* )) 5.68 3.88 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 90 and name HD2* )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 107 and name HG1* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 108 and name HA )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 90 and name HD2* )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HN )) ( (resid 90 and name HD2* )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 90 and name HD2* )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HA )) ( (resid 88 and name HN )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HA )) ( (resid 89 and name HN )) 4.76 2.96 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HN )) ( (resid 93 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HG )) ( (resid 94 and name HN )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HN )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 94 and name HN )) 3.98 2.18 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HE21 )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HE22 )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 102 and name HN )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 103 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 105 and name HN )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 105 and name HN )) 4.06 2.26 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 105 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HN )) 4.89 3.09 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 106 and name HN )) 4.44 2.64 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 116 and name HD1* )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 107 and name HN )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HA )) ( (resid 109 and name HN )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 112 and name HG2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 112 and name HG1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 109 and name HN )) 3.36 1.56 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 109 and name HN )) 4.74 2.94 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 112 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 113 and name HB* )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 110 and name HN )) 5.26 3.46 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 110 and name HN )) 5.76 3.96 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 110 and name HN )) 4.74 2.94 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 111 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 114 and name HG )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 113 and name HB* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HN )) 4.25 2.45 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HN )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 113 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 114 and name HN )) 3.97 2.17 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB1 )) ( (resid 114 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 115 and name HN )) 5.28 3.48 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 117 and name HG2* )) 5.65 3.85 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 116 and name HN )) 5.00 3.20 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 116 and name HN )) 5.17 3.37 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 119 and name HN )) 5.77 3.97 0.87 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 119 and name HN )) 5.42 3.62 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HB1 )) ( (resid 119 and name HN )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HN )) 6.06 4.26 0.91 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG2* )) ( (resid 120 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 120 and name HN )) 5.38 3.58 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HN )) 5.75 3.95 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 120 and name HN )) 5.32 3.52 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 124 and name HB* )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 121 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 121 and name HN )) 4.40 2.60 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HN )) ( (resid 124 and name HB* )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 124 and name HN )) 5.16 3.36 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 124 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 124 and name HN )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 126 and name HN )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB2 )) ( (resid 126 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HB* )) ( (resid 126 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 78 and name HG2* )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 7 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 78 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 7 and name HN )) 4.23 2.43 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 56 and name HG2* )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HN )) ( (resid 58 and name HG )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 105 and name HN )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HA )) ( (resid 103 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HA )) ( (resid 83 and name HN )) 4.49 2.69 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 5 and name HN )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 55 and name HD2* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 78 and name HG2* )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HD21 )) ( (resid 60 and name HN )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 83 and name HE22 )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 14 and name HN )) 5.26 3.46 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 14 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 76 and name HD* )) 5.73 3.93 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 113 and name HB* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HN )) 4.73 2.93 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 22 and name HG2* )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HN )) ( (resid 51 and name HD* )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 54 and name HD1* )) 5.49 3.69 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 54 and name HN )) 5.27 3.47 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 84 and name HN )) 5.66 3.86 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB2 )) ( (resid 25 and name HE22 )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB1 )) ( (resid 25 and name HE22 )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 63 and name HD1* )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HE21 )) ( (resid 121 and name HE* )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HG2* )) ( (resid 55 and name HN )) 4.84 3.04 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 100 and name HN )) 5.92 4.12 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 56 and name HN )) 5.33 3.53 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HN )) ( (resid 57 and name HG12 )) 5.85 4.05 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 38 and name HN )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 42 and name HN )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 37 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 54 and name HN )) 5.25 3.45 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HG )) ( (resid 54 and name HN )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HA )) ( (resid 105 and name HE )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 56 and name HB )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 57 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 57 and name HN )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 81 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 81 and name HN )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 81 and name HN )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 108 and name HN )) 5.65 3.85 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HA )) ( (resid 86 and name HN )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 38 and name HN )) 3.38 1.58 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 93 and name HZ )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HG )) ( (resid 83 and name HE22 )) 5.26 3.46 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 54 and name HN )) 4.32 2.52 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 3 and name HG2* )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 3 and name HG11 )) 3.58 1.78 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 3 and name HG12 )) 3.58 1.78 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 3 and name HD1* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 3 and name HD1* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 3 and name HD1* )) 3.17 1.37 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 5 and name HD1* )) 4.75 2.95 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 4 and name HD1* )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 4 and name HD1* )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 4 and name HD1* )) 3.15 1.35 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 4 and name HD2* )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 4 and name HD2* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 55 and name HD1* )) 2.77 0.97 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 5 and name HG2* )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 5 and name HG2* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 5 and name HG11 )) 3.55 1.75 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 5 and name HD1* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 5 and name HD1* )) 2.77 0.97 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 6 and name HD2* )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 6 and name HD1* )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 6 and name HD1* )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 6 and name HG )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 6 and name HG )) 2.78 0.98 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 6 and name HD2* )) 3.21 1.41 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 6 and name HD2* )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 6 and name HD1* )) 2.79 0.99 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 7 and name HG2* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 80 and name HD1* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 7 and name HD1* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 7 and name HG2* )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 7 and name HG12 )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 7 and name HG12 )) 2.97 1.17 0.45 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 7 and name HG11 )) 3.22 1.42 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 7 and name HD1* )) 4.02 2.22 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 7 and name HD1* )) 2.40 0.60 0.36 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HA )) ( (resid 9 and name HG2* )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HA )) ( (resid 10 and name HD22 )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 13 and name HB1 )) 2.72 0.92 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 13 and name HG2 )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 13 and name HG2 )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HB1 )) ( (resid 13 and name HG2 )) 2.75 0.95 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HB2 )) ( (resid 13 and name HG1 )) 2.55 0.75 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 14 and name HG )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 14 and name HD2* )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 14 and name HB1 )) 4.66 2.86 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 14 and name HB2 )) 4.30 2.50 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 14 and name HD1* )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB1 )) ( (resid 14 and name HD1* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB2 )) ( (resid 14 and name HD1* )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB1 )) ( (resid 14 and name HD2* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB2 )) ( (resid 14 and name HD2* )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 15 and name HG2* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 15 and name HG11 )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 15 and name HG12 )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 15 and name HD1* )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HB )) ( (resid 15 and name HD1* )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 15 and name HG2* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 15 and name HG11 )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 15 and name HG12 )) 3.42 1.62 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 7 and name HD1* )) 2.81 1.01 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG12 )) ( (resid 57 and name HG2* )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 15 and name HD1* )) 2.80 1.00 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HG2 )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HG1 )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HD2 )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HD1 )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 17 and name HG1 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 17 and name HG2 )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 17 and name HD1 )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 20 and name HG2 )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 17 and name HD1 )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 17 and name HD1 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB1 )) ( (resid 17 and name HD1 )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB2 )) ( (resid 17 and name HD1 )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG1 )) ( (resid 17 and name HD1 )) 2.80 1.00 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HN )) ( (resid 17 and name HD2 )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 17 and name HD2 )) 4.42 2.62 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB1 )) ( (resid 17 and name HD2 )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB2 )) ( (resid 17 and name HD2 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG2 )) ( (resid 17 and name HE2 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG2 )) ( (resid 17 and name HE1 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 18 and name HG11 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 18 and name HG2* )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 18 and name HG12 )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 18 and name HG11 )) 3.51 1.71 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HB )) ( (resid 18 and name HG11 )) 2.81 1.01 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 5 and name HD1* )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 18 and name HD1* )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HB )) ( (resid 18 and name HD1* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 18 and name HD1* )) 2.56 0.76 0.38 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HG2 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HG1 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HD2 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HD1 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HD2 )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HD1 )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HD2 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HD1 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HE2 )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HE1 )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HE2 )) 5.69 3.89 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HE1 )) 5.69 3.89 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HB1 )) 2.79 0.99 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HD2 )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HD1 )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HG2 )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HG1 )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HG1 )) ( (resid 20 and name HE2 )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HG1 )) ( (resid 20 and name HE1 )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HB1 )) ( (resid 20 and name HE1 )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HA )) ( (resid 21 and name HG2 )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 21 and name HB2 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 22 and name HG2* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 22 and name HG1* )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 28 and name HG2 )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 28 and name HG1 )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 29 and name HG2* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 29 and name HG1* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 32 and name HG1* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 32 and name HG2* )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 36 and name HB1 )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 91 and name HG1 )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 37 and name HB2 )) 3.02 1.22 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 37 and name HG2 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 37 and name HG1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 37 and name HG1 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 38 and name HG )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 38 and name HD2* )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 38 and name HG )) 2.84 1.04 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB1 )) ( (resid 38 and name HD2* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 38 and name HD2* )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 38 and name HD1* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB1 )) ( (resid 38 and name HD1* )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 38 and name HD1* )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HG2 )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HG1 )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HB2 )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HD2 )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HD1 )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HD2 )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HD1 )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB1 )) ( (resid 39 and name HE2 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HB1 )) 2.81 1.01 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HG1 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HD2 )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HD1 )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB2 )) ( (resid 40 and name HE2 )) 5.49 3.69 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB2 )) ( (resid 40 and name HE1 )) 5.49 3.69 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HB1 )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HG2 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB1 )) ( (resid 39 and name HE1 )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HG )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB1 )) ( (resid 42 and name HE* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HE* )) 4.86 3.06 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 42 and name HE* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB2 )) ( (resid 42 and name HE* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 70 and name HB2 )) 5.19 3.39 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG2 )) ( (resid 42 and name HE* )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG1 )) ( (resid 42 and name HE* )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HD2 )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HD1 )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HB1 )) 2.68 0.88 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HD2 )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HD1 )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HG2 )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HG1 )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HE2 )) 5.87 4.07 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HE1 )) 5.87 4.07 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HD2 )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HD1 )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HD2 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HD1 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HA )) ( (resid 45 and name HG )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HA )) ( (resid 45 and name HD1* )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HA )) ( (resid 45 and name HD2* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 45 and name HD2* )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB1 )) ( (resid 45 and name HD2* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 45 and name HG )) 2.44 0.64 0.37 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 45 and name HD1* )) 2.94 1.14 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB1 )) ( (resid 45 and name HD1* )) 2.94 1.14 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 45 and name HD1* )) 3.14 1.34 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HB2 )) ( (resid 45 and name HD2* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HN )) ( (resid 47 and name HG2 )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HA )) ( (resid 47 and name HG2 )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HA )) ( (resid 47 and name HG1 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HN )) ( (resid 48 and name HG2 )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB1 )) ( (resid 49 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB1 )) ( (resid 49 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HN )) ( (resid 49 and name HG2 )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HN )) ( (resid 49 and name HG1 )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HA )) ( (resid 52 and name HG2 )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HA )) ( (resid 52 and name HG1 )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 54 and name HB )) 3.72 1.92 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HA )) ( (resid 54 and name HG2* )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 54 and name HG11 )) 3.47 1.67 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 54 and name HG12 )) 3.47 1.67 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 5 and name HD1* )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HA )) ( (resid 54 and name HD1* )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HB )) ( (resid 54 and name HD1* )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 54 and name HD1* )) 2.40 0.60 0.36 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HA )) ( (resid 55 and name HD1* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HA )) ( (resid 55 and name HD2* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB1 )) ( (resid 55 and name HD2* )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB2 )) ( (resid 55 and name HD2* )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB1 )) ( (resid 55 and name HD1* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HB2 )) ( (resid 55 and name HD1* )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HN )) ( (resid 55 and name HD2* )) 5.17 3.37 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 56 and name HG2* )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 56 and name HD1* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HB )) ( (resid 56 and name HD1* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 56 and name HG12 )) 3.20 1.40 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 56 and name HG11 )) 3.26 1.46 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 56 and name HD1* )) 2.40 0.60 0.36 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 57 and name HA )) 4.11 2.31 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HA )) ( (resid 57 and name HG2* )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 57 and name HG11 )) 3.57 1.77 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 57 and name HD1* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HN )) ( (resid 57 and name HD1* )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HA )) ( (resid 57 and name HD1* )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HB )) ( (resid 57 and name HD1* )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 57 and name HD1* )) 2.70 0.90 0.41 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 61 and name HD2 )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 61 and name HD1 )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 62 and name HG2 )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 62 and name HG1 )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 63 and name HG )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 63 and name HD2* )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 63 and name HD1* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB2 )) ( (resid 63 and name HD2* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB2 )) ( (resid 63 and name HD1* )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HD2* )) ( (resid 67 and name HE* )) 4.34 2.54 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB1 )) ( (resid 63 and name HD2* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB1 )) ( (resid 63 and name HD1* )) 2.91 1.11 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 64 and name HD1* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 64 and name HD2* )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 64 and name HD1* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HG )) ( (resid 115 and name HN )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 64 and name HD1* )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 64 and name HD2* )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 64 and name HD2* )) 3.00 1.20 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 65 and name HG1 )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 65 and name HG2 )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 65 and name HA )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG1 )) ( (resid 65 and name HD2 )) 2.69 0.89 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG2 )) ( (resid 115 and name HE2 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG2 )) ( (resid 115 and name HE1 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 65 and name HD2 )) 4.89 3.09 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 65 and name HD2 )) 2.86 1.06 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 65 and name HE2 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 65 and name HE1 )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 66 and name HB1 )) 2.80 1.00 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 69 and name HB2 )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 66 and name HB1 )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HN )) ( (resid 66 and name HG2 )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 66 and name HG2 )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB2 )) ( (resid 66 and name HG2 )) 2.87 1.07 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 66 and name HG1 )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB1 )) ( (resid 66 and name HG1 )) 2.80 1.00 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB2 )) ( (resid 66 and name HG1 )) 2.65 0.85 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 67 and name HG1 )) 4.11 2.31 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 67 and name HA )) 3.66 1.86 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 67 and name HG2 )) 4.11 2.31 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 67 and name HG2 )) 4.26 2.46 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 67 and name HE* )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 67 and name HE* )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB2 )) ( (resid 67 and name HE* )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB1 )) ( (resid 67 and name HE* )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG2 )) ( (resid 67 and name HE* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG1 )) ( (resid 67 and name HE* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 68 and name HG )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 68 and name HD1* )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 68 and name HD1* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 68 and name HD2* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB1 )) ( (resid 68 and name HD1* )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 68 and name HD1* )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 68 and name HD2* )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 80 and name HB2 )) 4.83 3.03 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB1 )) ( (resid 68 and name HD2* )) 3.79 1.99 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 69 and name HB1 )) 2.71 0.91 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HB2 )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 69 and name HG1 )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HB2 )) ( (resid 69 and name HG1 )) 2.40 0.60 0.36 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 69 and name HG2 )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HB1 )) ( (resid 69 and name HG2 )) 2.72 0.92 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 70 and name HG )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 127 and name HB2 )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB2 )) ( (resid 70 and name HD1* )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 70 and name HB1 )) 3.93 2.13 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB1 )) ( (resid 70 and name HD2* )) 3.22 1.42 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 127 and name HG )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 70 and name HD1* )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB1 )) ( (resid 70 and name HD1* )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 70 and name HD2* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 70 and name HD2* )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB1 )) ( (resid 70 and name HD2* )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HB2 )) ( (resid 70 and name HD2* )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HD1* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 71 and name HG11 )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 71 and name HA )) 5.03 3.23 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HN )) ( (resid 71 and name HG2* )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 71 and name HG2* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 71 and name HG12 )) 3.94 2.14 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 71 and name HG2* )) 3.19 1.39 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 71 and name HG11 )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG11 )) ( (resid 74 and name HD1* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 71 and name HD1* )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 71 and name HD1* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 71 and name HD1* )) 3.06 1.26 0.46 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HA )) ( (resid 73 and name HG2 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HA )) ( (resid 73 and name HG1 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HN )) ( (resid 71 and name HG11 )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HA )) ( (resid 73 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HA )) ( (resid 73 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HB1 )) ( (resid 20 and name HE2 )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HA )) ( (resid 74 and name HG )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HD2* )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HA )) ( (resid 74 and name HD2* )) 2.92 1.12 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB2 )) ( (resid 74 and name HD2* )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB1 )) ( (resid 74 and name HD2* )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HA )) ( (resid 78 and name HG2* )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HA )) ( (resid 78 and name HG1* )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 80 and name HA )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HA )) ( (resid 80 and name HD1* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 80 and name HB2 )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 80 and name HD1* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 80 and name HD2* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HA )) ( (resid 80 and name HD2* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 80 and name HD2* )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 80 and name HD1* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 80 and name HD1* )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 80 and name HD1* )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 81 and name HD2* )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 81 and name HG )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 81 and name HG )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 81 and name HD1* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 81 and name HD1* )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 81 and name HD1* )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 81 and name HD1* )) 3.09 1.29 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 81 and name HD2* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 81 and name HD2* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 81 and name HD2* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HA )) ( (resid 82 and name HD1* )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 82 and name HG )) 2.70 0.90 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HA )) ( (resid 82 and name HD2* )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 82 and name HD2* )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 82 and name HD2* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HN )) ( (resid 82 and name HD1* )) 5.79 3.99 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 82 and name HD1* )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 82 and name HD1* )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HG2 )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HG1 )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 85 and name HG2 )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 85 and name HG1 )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 87 and name HB1 )) 3.02 1.22 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 89 and name HG2 )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 92 and name HG1 )) 4.47 2.67 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 89 and name HG1 )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 89 and name HG1 )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 92 and name HG2 )) 4.47 2.67 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 90 and name HG )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 90 and name HD2* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HB1 )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB1 )) ( (resid 90 and name HD1* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 65 and name HN )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 90 and name HD1* )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB2 )) ( (resid 90 and name HD1* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 90 and name HD1* )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HB2 )) 3.60 1.80 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 90 and name HD1* )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HD2* )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB2 )) ( (resid 90 and name HD2* )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB1 )) ( (resid 90 and name HD2* )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HB1 )) 3.50 1.70 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 91 and name HG2 )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 91 and name HB2 )) 2.98 1.18 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 91 and name HG2 )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 69 and name HG1 )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 92 and name HG1 )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HB1 )) ( (resid 93 and name HN )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 13 and name HG1 )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 92 and name HG2 )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 93 and name HD* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 94 and name HG2 )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 94 and name HG1 )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 94 and name HD2 )) 5.67 3.87 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 94 and name HD1 )) 5.67 3.87 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HB1 )) ( (resid 94 and name HB2 )) 5.87 4.07 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 95 and name HG1 )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 95 and name HG2 )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 95 and name HD2 )) 5.86 4.06 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 95 and name HD1 )) 5.86 4.06 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 40 and name HB2 )) 3.04 1.24 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 96 and name HG1 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HB2 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HB1 )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HB1 )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HG2 )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 96 and name HG2 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HD2 )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HD1 )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 97 and name HG2* )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HG2* )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 97 and name HG11 )) 3.83 2.03 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 97 and name HD1* )) 3.10 1.30 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 97 and name HG12 )) 3.83 2.03 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HD1* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 97 and name HD1* )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HB )) ( (resid 97 and name HD1* )) 3.76 1.96 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 98 and name HG2 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 98 and name HG1 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 98 and name HB1 )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 98 and name HG2 )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 98 and name HG1 )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HG2 )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HA )) ( (resid 100 and name HG2 )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HG1 )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HA )) ( (resid 100 and name HG1 )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HA )) ( (resid 104 and name HG1* )) 3.62 1.82 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HA )) ( (resid 104 and name HG2* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HA )) ( (resid 105 and name HD2 )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HA )) ( (resid 105 and name HD1 )) 3.95 2.15 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 106 and name HD2 )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 106 and name HD1 )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HA )) ( (resid 107 and name HG2* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HA )) ( (resid 107 and name HG1* )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HN )) ( (resid 107 and name HG2* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG1 )) ( (resid 107 and name HG1* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HN )) ( (resid 108 and name HB )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HA )) ( (resid 108 and name HG2* )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 111 and name HG2 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 89 and name HG2 )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HG1 )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 111 and name HG1 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 112 and name HB2 )) 2.88 1.08 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 112 and name HG2 )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 112 and name HG1 )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 114 and name HD1* )) 4.11 2.31 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 114 and name HB1 )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB1 )) ( (resid 114 and name HD2* )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 114 and name HG )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 114 and name HG )) 4.03 2.23 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB2 )) ( (resid 114 and name HD1* )) 3.03 1.23 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB1 )) ( (resid 114 and name HD1* )) 3.01 1.21 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 114 and name HD2* )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB2 )) ( (resid 114 and name HD2* )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 115 and name HG2 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 115 and name HG1 )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB2 )) ( (resid 65 and name HD1 )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG1 )) ( (resid 115 and name HE2 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG1 )) ( (resid 115 and name HE1 )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 116 and name HG2* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 116 and name HG12 )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 116 and name HG12 )) 4.16 2.36 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 116 and name HG11 )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 116 and name HG11 )) 4.16 2.36 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 116 and name HD1* )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 116 and name HD1* )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 116 and name HD1* )) 3.23 1.43 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 117 and name HG1* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 117 and name HG2* )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 117 and name HG2* )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 117 and name HG2* )) 2.78 0.98 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 117 and name HG1* )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 118 and name HG2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 118 and name HG1 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HD2 )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HD1 )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 119 and name HG2 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB2 )) ( (resid 119 and name HG2 )) 2.97 1.17 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 119 and name HG1 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB2 )) ( (resid 119 and name HG1 )) 2.97 1.17 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 120 and name HE* )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HA )) ( (resid 121 and name HE* )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB2 )) ( (resid 121 and name HE* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB1 )) ( (resid 121 and name HE* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HG2 )) ( (resid 121 and name HE* )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HG1 )) ( (resid 121 and name HE* )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 122 and name HG2 )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 122 and name HG1 )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 25 and name HG1 )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HA )) ( (resid 123 and name HB1 )) 2.79 0.99 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HA )) ( (resid 123 and name HG1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HA )) ( (resid 123 and name HG2 )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HA )) ( (resid 123 and name HD2 )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 17 and name HG1 )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 123 and name HD1 )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 123 and name HE2 )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 123 and name HE1 )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB2 )) ( (resid 123 and name HD2 )) 2.40 0.60 0.36 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HG2 )) ( (resid 123 and name HD1 )) 2.46 0.66 0.37 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 123 and name HD2 )) 3.25 1.45 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 123 and name HD1 )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB2 )) ( (resid 123 and name HD1 )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB2 )) ( (resid 49 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB2 )) ( (resid 49 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HA )) ( (resid 127 and name HG )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HA )) ( (resid 127 and name HD2* )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HA )) ( (resid 127 and name HD1* )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB2 )) ( (resid 127 and name HD2* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB1 )) ( (resid 127 and name HD2* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB2 )) ( (resid 127 and name HD1* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 127 and name HB1 )) ( (resid 127 and name HD1* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HG )) ( (resid 5 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 5 and name HN )) 5.47 3.67 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 7 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 8 and name HN )) 5.73 3.93 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HG2 )) ( (resid 14 and name HN )) 5.08 3.28 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 15 and name HN )) 4.71 2.91 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 15 and name HN )) 4.83 3.03 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HB2 )) ( (resid 17 and name HN )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG2 )) ( (resid 17 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG1 )) ( (resid 17 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HB )) ( (resid 19 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG2 )) ( (resid 31 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG1 )) ( (resid 31 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 39 and name HN )) 4.87 3.07 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB1 )) ( (resid 41 and name HN )) 4.18 2.38 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD1* )) ( (resid 46 and name HN )) 4.49 2.69 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 47 and name HB2 )) ( (resid 48 and name HN )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HG2 )) ( (resid 50 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HG1 )) ( (resid 50 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD1* )) ( (resid 56 and name HN )) 4.77 2.97 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG12 )) ( (resid 57 and name HN )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG11 )) ( (resid 58 and name HN )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG12 )) ( (resid 58 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HD1* )) ( (resid 58 and name HN )) 5.49 3.69 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 63 and name HD2* )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 65 and name HN )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB2 )) ( (resid 66 and name HN )) 2.86 1.06 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 66 and name HN )) 5.10 3.30 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB1 )) ( (resid 67 and name HN )) 4.11 2.31 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HG1 )) ( (resid 67 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HE* )) ( (resid 68 and name HN )) 5.17 3.37 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HB1 )) ( (resid 70 and name HN )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HG1 )) ( (resid 70 and name HN )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HG2 )) ( (resid 70 and name HN )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HG )) ( (resid 71 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HN )) ( (resid 127 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HD1* )) ( (resid 71 and name HN )) 4.49 2.69 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HD2* )) ( (resid 71 and name HN )) 5.67 3.87 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HN )) ( (resid 71 and name HG11 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HD2 )) ( (resid 74 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HD1 )) ( (resid 74 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HB2 )) ( (resid 78 and name HN )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HB1 )) ( (resid 78 and name HN )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 81 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 82 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HG )) ( (resid 83 and name HN )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB1 )) ( (resid 84 and name HN )) 5.11 3.31 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HG2 )) ( (resid 86 and name HN )) 6.13 4.33 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HG1 )) ( (resid 86 and name HN )) 6.13 4.33 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB1 )) ( (resid 87 and name HN )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB2 )) ( (resid 87 and name HN )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 88 and name HN )) 4.24 2.44 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 90 and name HN )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HB2 )) ( (resid 92 and name HN )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HN )) ( (resid 92 and name HG2 )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HB1 )) ( (resid 96 and name HN )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HD2 )) ( (resid 96 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HD1 )) ( (resid 96 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB2 )) ( (resid 97 and name HN )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB1 )) ( (resid 97 and name HN )) 3.38 1.58 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HG2 )) ( (resid 97 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HG1 )) ( (resid 97 and name HN )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HD2 )) ( (resid 97 and name HN )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HD1 )) ( (resid 97 and name HN )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 98 and name HN )) 5.33 3.53 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HB1 )) ( (resid 99 and name HN )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD2 )) ( (resid 106 and name HN )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD1 )) ( (resid 106 and name HN )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 108 and name HN )) 3.49 1.69 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 110 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB2 )) ( (resid 111 and name HN )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB2 )) ( (resid 112 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB1 )) ( (resid 112 and name HN )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB1 )) ( (resid 115 and name HN )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 64 and name HD1* )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HD2* )) ( (resid 115 and name HN )) 4.54 2.74 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HB2 )) ( (resid 116 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HB1 )) ( (resid 116 and name HN )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HD2 )) ( (resid 116 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HD1 )) ( (resid 116 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HD1* )) ( (resid 117 and name HN )) 5.12 3.32 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HN )) ( (resid 121 and name HE* )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HB )) 3.25 1.45 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 16 and name HN )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 17 and name HB1 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 17 and name HB2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 18 and name HB )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 19 and name HN )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 19 and name HB1 )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 19 and name HB2 )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 20 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HB2 )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HG1 )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HB1 )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 37 and name HN )) 6.19 4.39 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HB1 )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HB2 )) 4.02 2.22 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 38 and name HN )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HB2 )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 40 and name HB1 )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 40 and name HN )) 5.51 3.71 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 42 and name HN )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 41 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 42 and name HN )) 4.83 3.03 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 43 and name HB2 )) 3.19 1.39 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HA )) ( (resid 44 and name HB2 )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HB2 )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HB1 )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 46 and name HB* )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 47 and name HN )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 47 and name HB2 )) 2.79 0.99 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 47 and name HB1 )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 63 and name HN )) 4.89 3.09 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 64 and name HB2 )) 4.18 2.38 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 64 and name HB1 )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 65 and name HB2 )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 65 and name HN )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 66 and name HB1 )) 4.75 2.95 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 98 and name HB1 )) 3.21 1.41 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 66 and name HB2 )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 67 and name HB2 )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 67 and name HB1 )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 68 and name HN )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 68 and name HB2 )) 3.74 1.94 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 69 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HA )) ( (resid 69 and name HN )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 92 and name HB1 )) 2.74 0.94 0.41 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 69 and name HN )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HB2 )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HB1 )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 71 and name HN )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 71 and name HB )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HB1 )) ( (resid 45 and name HA )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 90 and name HN )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 90 and name HB2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 90 and name HB1 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 91 and name HN )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 91 and name HB1 )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 91 and name HB2 )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 91 and name HN )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 92 and name HN )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 92 and name HB2 )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 92 and name HB1 )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 93 and name HN )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 93 and name HB2 )) 5.08 3.28 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HA )) ( (resid 93 and name HB1 )) 4.76 2.96 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HB1 )) 2.84 1.04 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HB2 )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 95 and name HN )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HN )) 4.47 2.67 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 128 and name HB2 )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 95 and name HN )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HN )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HB2 )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HB1 )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 97 and name HN )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 97 and name HN )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 97 and name HB )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 98 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 98 and name HB2 )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 99 and name HN )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HA )) ( (resid 113 and name HB* )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HA )) ( (resid 114 and name HN )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HB2 )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HB1 )) 5.10 3.30 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HB2 )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HB1 )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 116 and name HN )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HB )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 117 and name HB )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HN )) 3.66 1.86 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 119 and name HN )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 119 and name HB2 )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 120 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 119 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 120 and name HB2 )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 120 and name HB1 )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HB2 )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HB1 )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 122 and name HN )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 122 and name HB1 )) 3.19 1.39 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 123 and name HN )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 123 and name HB1 )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 123 and name HB2 )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HA )) ( (resid 124 and name HB* )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HA )) ( (resid 124 and name HN )) 4.86 3.06 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HA )) ( (resid 126 and name HN )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 127 and name HB1 )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 128 and name HB1 )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HA )) ( (resid 128 and name HN )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 53 and name HA )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 53 and name HA )) 5.62 3.82 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 124 and name HB* )) 3.25 1.45 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 5 and name HG12 )) 4.26 2.46 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 5 and name HD1* )) 4.08 2.28 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 124 and name HB* )) 3.16 1.36 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HA )) 5.87 4.07 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 79 and name HZ )) 5.10 3.30 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 27 and name HD* )) 5.03 3.23 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 79 and name HD* )) 5.57 3.77 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 79 and name HZ )) 5.42 3.62 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HN )) 5.99 4.19 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 54 and name HN )) 5.56 3.76 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HN )) ( (resid 3 and name HG2* )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HN )) ( (resid 3 and name HD1* )) 5.68 3.88 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 76 and name HD* )) 5.91 4.11 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HE* )) 4.66 2.86 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 76 and name HD* )) 4.56 2.76 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 76 and name HE* )) 5.32 3.52 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 5 and name HA )) 6.11 4.31 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HB1 )) 4.75 2.95 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HE* )) 4.62 2.82 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 79 and name HD* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 55 and name HA )) 5.44 3.64 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 55 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HD1* )) ( (resid 55 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 124 and name HA )) 5.98 4.18 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 80 and name HA )) 4.57 2.77 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 93 and name HE* )) 5.74 3.94 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 9 and name HG2* )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 57 and name HG12 )) 4.60 2.80 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 81 and name HB2 )) 4.94 3.14 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 81 and name HG )) 5.44 3.64 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 7 and name HD1* )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 117 and name HB )) 5.11 3.31 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 82 and name HA )) 5.60 3.80 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HB )) ( (resid 57 and name HA )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 120 and name HD* )) 5.34 3.54 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 120 and name HE* )) 4.94 3.14 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 81 and name HN )) 5.46 3.66 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 58 and name HN )) 5.78 3.98 0.87 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 83 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 82 and name HA )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 64 and name HD1* )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 8 and name HA )) 4.99 3.19 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 64 and name HD2* )) 5.10 3.30 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 82 and name HD1* )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 64 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 82 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 64 and name HD1* )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 9 and name HB )) 3.80 2.00 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HB )) ( (resid 83 and name HB2 )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 15 and name HG11 )) 3.83 2.03 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 15 and name HG12 )) 3.73 1.93 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 10 and name HA )) 5.34 3.54 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 9 and name HG2* )) 5.42 3.62 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 11 and name HN )) 4.09 2.29 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 11 and name HB2 )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 11 and name HB1 )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB2 )) ( (resid 14 and name HN )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB2 )) ( (resid 14 and name HB2 )) 5.70 3.90 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB2 )) ( (resid 14 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB2 )) ( (resid 14 and name HD2* )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB1 )) ( (resid 14 and name HB2 )) 5.70 3.90 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB1 )) ( (resid 14 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB1 )) ( (resid 14 and name HD2* )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HG12 )) 4.75 2.95 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HG2* )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 15 and name HG11 )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HB1 )) ( (resid 15 and name HG12 )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 15 and name HD1* )) 5.00 3.20 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HD1* )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HA )) ( (resid 15 and name HD1* )) 5.12 3.32 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HE2 )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HE1 )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB2 )) ( (resid 15 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB1 )) ( (resid 15 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 22 and name HG2* )) 4.54 2.74 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 114 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 18 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 18 and name HG2* )) 5.28 3.48 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HB2 )) 3.72 1.92 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 18 and name HD1* )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 113 and name HB* )) 3.19 1.39 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 22 and name HG2* )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 19 and name HA )) 4.18 2.38 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 57 and name HD1* )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 22 and name HG1* )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HB )) ( (resid 27 and name HB1 )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB2 )) ( (resid 27 and name HE* )) 5.37 3.57 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 117 and name HG1* )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 29 and name HG1* )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE2 )) ( (resid 29 and name HG1* )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE1 )) ( (resid 29 and name HG1* )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE2 )) ( (resid 29 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE1 )) ( (resid 29 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 29 and name HG2* )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB2 )) ( (resid 56 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB1 )) ( (resid 56 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB1 )) ( (resid 56 and name HG11 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB2 )) ( (resid 56 and name HG11 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD2 )) ( (resid 54 and name HG2* )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD2 )) ( (resid 56 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD1 )) ( (resid 54 and name HG2* )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB2 )) ( (resid 57 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB1 )) ( (resid 57 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB2 )) ( (resid 57 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB1 )) ( (resid 57 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 57 and name HB )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 39 and name HN )) 5.67 3.87 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 34 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 39 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 38 and name HN )) 4.95 3.15 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 33 and name HA )) 5.69 3.89 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 58 and name HB1 )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 58 and name HB1 )) 5.98 4.18 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 37 and name HB2 )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 37 and name HB1 )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HG1 )) 4.79 2.99 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HG2 )) 4.79 2.99 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 41 and name HG1 )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 38 and name HB2 )) 4.07 2.27 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HA )) ( (resid 63 and name HD1* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HA )) ( (resid 63 and name HD1* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 63 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 67 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HD2 )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HD1 )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HG1 )) 5.52 3.72 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HB1 )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HB1 )) 4.26 2.46 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 37 and name HB1 )) 4.77 2.97 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HB2 )) 4.10 2.30 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 37 and name HB2 )) 4.63 2.83 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HB2 )) ( (resid 63 and name HD1* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 38 and name HA )) 3.94 2.14 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 39 and name HA )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HG )) 5.62 3.82 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 42 and name HG1 )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 42 and name HG2 )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 39 and name HA )) 3.67 1.87 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 41 and name HA )) 5.51 3.71 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 41 and name HG2 )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 70 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 76 and name HE* )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 42 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 71 and name HA )) 5.22 3.42 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 67 and name HG1 )) 4.26 2.46 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 70 and name HD1* )) 3.70 1.90 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 71 and name HD1* )) 3.17 1.37 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HD1* )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HA )) ( (resid 45 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE1 )) ( (resid 45 and name HD2* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD2* )) ( (resid 76 and name HD* )) 5.52 3.72 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD2* )) ( (resid 76 and name HE* )) 5.12 3.32 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HB* )) ( (resid 76 and name HE* )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HN )) ( (resid 46 and name HB* )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 46 and name HA )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HA )) ( (resid 74 and name HD2* )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HB* )) ( (resid 47 and name HG1 )) 4.21 2.41 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 46 and name HB* )) ( (resid 47 and name HG2 )) 4.67 2.87 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HD* )) ( (resid 53 and name HD2 )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HD* )) ( (resid 53 and name HD1 )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 79 and name HZ )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 54 and name HB )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HA )) ( (resid 54 and name HG2* )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 54 and name HG2* )) 5.38 3.58 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 56 and name HA )) 5.59 3.79 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HA )) ( (resid 54 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 55 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 55 and name HA )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HG2* )) ( (resid 55 and name HB1 )) 3.77 1.97 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 55 and name HB2 )) 4.17 2.37 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 55 and name HD2* )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HA )) ( (resid 56 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 55 and name HB1 )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HA )) ( (resid 55 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 55 and name HB1 )) 5.63 3.83 0.84 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 55 and name HB2 )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 55 and name HD2* )) 4.93 3.13 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 56 and name HA )) 5.31 3.51 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 55 and name HD2* )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 55 and name HD1* )) 4.81 3.01 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HN )) ( (resid 55 and name HA )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 57 and name HN )) 5.97 4.17 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 56 and name HB )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HA )) ( (resid 56 and name HB )) 5.47 3.67 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD1 )) ( (resid 56 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 56 and name HD1* )) 4.41 2.61 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HD1* )) ( (resid 67 and name HE* )) 4.67 2.87 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG1 )) ( (resid 57 and name HD1* )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HB )) ( (resid 57 and name HD1* )) 4.98 3.18 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB2 )) ( (resid 57 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB1 )) ( (resid 57 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE2 )) ( (resid 57 and name HD1* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE1 )) ( (resid 57 and name HD1* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 57 and name HG2* )) 5.71 3.91 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 57 and name HG2* )) 4.65 2.85 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 57 and name HB )) 5.67 3.87 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 57 and name HD1* )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 57 and name HD1* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HA )) ( (resid 57 and name HG11 )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 57 and name HB )) 5.39 3.59 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 57 and name HG2* )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HN )) ( (resid 57 and name HG2* )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HN )) ( (resid 57 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 58 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 63 and name HB2 )) 4.91 3.11 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 64 and name HB2 )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 64 and name HB1 )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 64 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 64 and name HD1* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 58 and name HB1 )) 5.05 3.25 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 58 and name HB2 )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB2 )) ( (resid 63 and name HG )) 5.86 4.06 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 58 and name HB2 )) 4.57 2.77 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 58 and name HB2 )) 4.49 2.69 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HB )) ( (resid 58 and name HA )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 58 and name HA )) 4.90 3.10 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 58 and name HA )) 5.14 3.34 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 63 and name HG )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 63 and name HB1 )) 5.57 3.77 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 63 and name HD1* )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 64 and name HD2* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 93 and name HZ )) 5.94 4.14 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 63 and name HB2 )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 63 and name HB2 )) 5.33 3.53 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 63 and name HB1 )) 5.57 3.77 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB1 )) ( (resid 63 and name HG )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 63 and name HD2* )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HD2* )) ( (resid 66 and name HG2 )) 5.94 4.14 0.89 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB1 )) ( (resid 63 and name HD2* )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB2 )) ( (resid 63 and name HD1* )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 93 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 93 and name HZ )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 93 and name HE* )) 4.11 2.31 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HA )) ( (resid 64 and name HD1* )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HD1* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HB2 )) 4.48 2.68 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 67 and name HB2 )) 5.85 4.05 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HB2 )) 5.17 3.37 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 67 and name HB1 )) 5.36 3.56 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 67 and name HB1 )) 5.15 3.35 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 67 and name HG2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG11 )) ( (resid 67 and name HG2 )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HG2 )) 4.67 2.87 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG2 )) ( (resid 71 and name HD1* )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG11 )) ( (resid 67 and name HG1 )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HG1 )) 4.67 2.87 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG1 )) ( (resid 71 and name HD1* )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB1 )) ( (resid 67 and name HE* )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HE* )) 3.21 1.41 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 67 and name HE* )) 3.28 1.48 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HE* )) 3.26 1.46 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 67 and name HE* )) 3.50 1.70 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB2 )) ( (resid 67 and name HE* )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 67 and name HE* )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 67 and name HE* )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 67 and name HE* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HA )) ( (resid 67 and name HE* )) 5.22 3.42 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HG )) ( (resid 67 and name HE* )) 4.34 2.54 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HN )) ( (resid 67 and name HE* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 102 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HN )) ( (resid 68 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 72 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 93 and name HE* )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 102 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 97 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 68 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 71 and name HD1* )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB1 )) ( (resid 68 and name HA )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 71 and name HB )) 5.07 3.27 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 71 and name HB )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 68 and name HD1* )) 3.41 1.61 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 68 and name HD1* )) 3.81 2.01 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HD2* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HB1 )) 6.15 4.35 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 71 and name HG2* )) 4.73 2.93 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 71 and name HD1* )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HG )) ( (resid 71 and name HD1* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB1 )) ( (resid 71 and name HD1* )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB2 )) ( (resid 71 and name HD1* )) 5.66 3.86 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 71 and name HD1* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 71 and name HG12 )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 76 and name HB1 )) 4.54 2.74 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 76 and name HB2 )) 4.54 2.74 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 78 and name HB )) 4.57 2.77 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HN )) 4.86 3.06 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 76 and name HD* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 73 and name HN )) 5.50 3.70 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 76 and name HN )) 4.80 3.00 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 76 and name HD* )) 3.95 2.15 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 102 and name HE* )) 4.44 2.64 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 72 and name HA )) 4.93 3.13 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HA )) ( (resid 76 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 76 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG1 )) ( (resid 79 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD2 )) ( (resid 79 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD1 )) ( (resid 79 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD2 )) ( (resid 79 and name HD* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD1 )) ( (resid 79 and name HD* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG2 )) ( (resid 79 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HA )) ( (resid 78 and name HB )) 4.90 3.10 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HB2 )) ( (resid 78 and name HG2* )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HB1 )) ( (resid 78 and name HG2* )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HA )) ( (resid 78 and name HG2* )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB1 )) ( (resid 78 and name HG1* )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 80 and name HB1 )) 5.66 3.86 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 78 and name HG1* )) 3.56 1.76 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 78 and name HG1* )) 5.52 3.72 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 79 and name HA )) 4.70 2.90 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG2* )) ( (resid 102 and name HE* )) 5.38 3.58 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HD* )) ( (resid 78 and name HG2* )) 5.10 3.30 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG2* )) ( (resid 102 and name HD* )) 4.87 3.07 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 80 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 79 and name HD* )) 4.52 2.72 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 80 and name HN )) 4.86 3.06 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HN )) ( (resid 78 and name HG1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HB2 )) 5.14 3.34 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HB1 )) 5.14 3.34 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 123 and name HG2 )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HA )) ( (resid 81 and name HB1 )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 104 and name HB )) 6.15 4.35 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 80 and name HB1 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 80 and name HD2* )) 3.83 2.03 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 97 and name HD1* )) 3.46 1.66 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD1* )) ( (resid 97 and name HD1* )) 3.86 2.06 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 80 and name HD1* )) 4.12 2.32 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 106 and name HA )) 5.51 3.71 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 104 and name HA )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 104 and name HA )) 4.90 3.10 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 93 and name HE* )) 4.97 3.17 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD1* )) ( (resid 102 and name HD* )) 5.48 3.68 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 93 and name HD* )) 5.32 3.52 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 80 and name HD1* )) 5.65 3.85 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 81 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 116 and name HN )) 6.01 4.21 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 120 and name HE* )) 5.27 3.47 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HB2 )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HD1* )) 5.25 3.45 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HD2* )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 113 and name HA )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 116 and name HG2* )) 3.11 1.31 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 116 and name HG2* )) 4.09 2.29 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 116 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 82 and name HB2 )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 90 and name HD2* )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 82 and name HD2* )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 82 and name HD2* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB2 )) ( (resid 106 and name HA )) 5.88 4.08 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 106 and name HA )) 5.40 3.60 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HA )) ( (resid 82 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 82 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 93 and name HE* )) 3.93 2.13 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 93 and name HZ )) 4.80 3.00 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 93 and name HD* )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 94 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HA )) ( (resid 83 and name HB1 )) 5.25 3.45 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 83 and name HB1 )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 83 and name HB2 )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HB )) ( (resid 83 and name HB1 )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG2 )) ( (resid 108 and name HA )) 5.11 3.31 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG1 )) ( (resid 108 and name HA )) 5.11 3.31 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 90 and name HD2* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 107 and name HG2* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 83 and name HB1 )) 4.60 2.80 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB1 )) ( (resid 107 and name HG1* )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG2 )) ( (resid 107 and name HG2* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG1 )) ( (resid 107 and name HG2* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB2 )) ( (resid 90 and name HD2* )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB1 )) ( (resid 90 and name HD2* )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HA )) ( (resid 90 and name HD2* )) 4.94 3.14 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 84 and name HA )) 5.41 3.61 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 108 and name HG2* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB1 )) ( (resid 89 and name HN )) 6.05 4.25 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 90 and name HD2* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 90 and name HD2* )) 4.18 2.38 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HB2 )) ( (resid 93 and name HA )) 5.76 3.96 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HB1 )) ( (resid 99 and name HA )) 5.97 4.17 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 93 and name HB2 )) 5.42 3.62 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 93 and name HB1 )) 4.76 2.96 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 93 and name HB2 )) 5.66 3.86 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 93 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 93 and name HB1 )) 5.71 3.91 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HA )) 4.02 2.22 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 94 and name HA )) 3.89 2.09 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 97 and name HG2* )) 5.18 3.38 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 97 and name HD1* )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HD2 )) 5.40 3.60 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HD1 )) 5.40 3.60 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HB1 )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HG2 )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 97 and name HD1* )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 97 and name HD1* )) 4.42 2.62 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG1 )) ( (resid 97 and name HD1* )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 97 and name HD1* )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 97 and name HD1* )) 3.43 1.63 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 97 and name HG2* )) 3.35 1.55 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD1* )) ( (resid 97 and name HB )) 5.71 3.91 0.86 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 97 and name HD1* )) 5.72 3.92 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 102 and name HE* )) 5.84 4.04 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 102 and name HD* )) 4.92 3.12 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HZ )) ( (resid 97 and name HD1* )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HE* )) ( (resid 97 and name HD1* )) 4.17 2.37 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 102 and name HD* )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 104 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 102 and name HN )) 5.09 3.29 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 101 and name HN )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 104 and name HG2* )) 4.09 2.29 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 98 and name HA )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 99 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 99 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB1 )) ( (resid 102 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HD1* )) ( (resid 102 and name HE* )) 5.24 3.44 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 103 and name HB2 )) 5.20 3.40 0.78 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HG2 )) ( (resid 120 and name HE* )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 103 and name HG2 )) 5.67 3.87 0.85 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HG1 )) ( (resid 120 and name HE* )) 5.58 3.78 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 103 and name HG1 )) 5.67 3.87 0.85 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 103 and name HB1 )) 5.20 3.40 0.78 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 104 and name HA )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 104 and name HB )) 4.44 2.64 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 104 and name HB )) 4.82 3.02 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 104 and name HB )) 6.01 4.21 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 104 and name HB )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB2 )) ( (resid 104 and name HG1* )) 3.77 1.97 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG1 )) ( (resid 104 and name HG1* )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 104 and name HG1* )) 4.58 2.78 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 104 and name HG1* )) 4.18 2.38 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 104 and name HG1* )) 3.32 1.52 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 104 and name HG1* )) 3.62 1.82 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HB1 )) ( (resid 104 and name HG1* )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 104 and name HG1* )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 104 and name HG1* )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 104 and name HB )) 5.59 3.79 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 104 and name HA )) 5.95 4.15 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HG1* )) ( (resid 105 and name HA )) 5.40 3.60 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 104 and name HG1* )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 29 and name HG2* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 104 and name HG2* )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HE* )) ( (resid 104 and name HG2* )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HE* )) ( (resid 104 and name HG2* )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG1 )) ( (resid 116 and name HG2* )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD2 )) ( (resid 116 and name HD1* )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD2 )) ( (resid 116 and name HG2* )) 5.63 3.83 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD1 )) ( (resid 116 and name HD1* )) 5.48 3.68 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD1 )) ( (resid 116 and name HG2* )) 5.63 3.83 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HA )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 106 and name HA )) 4.13 2.33 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 107 and name HG1* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB1 )) ( (resid 107 and name HG1* )) 4.93 3.13 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HG2 )) 4.42 2.62 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HG1 )) 4.42 2.62 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 113 and name HN )) 4.71 2.91 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 107 and name HG2* )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 107 and name HG2* )) 5.73 3.93 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 113 and name HA )) 3.48 1.68 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HA )) 5.85 4.05 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 108 and name HA )) 5.11 3.31 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 107 and name HG1* )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 107 and name HG1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE22 )) ( (resid 107 and name HG1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 107 and name HG2* )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 113 and name HA )) 3.62 1.82 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 107 and name HB )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB2 )) ( (resid 107 and name HB )) 6.18 4.38 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB1 )) ( (resid 107 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 108 and name HG2* )) 3.69 1.89 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 108 and name HG2* )) 4.59 2.79 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 108 and name HB )) 6.01 4.21 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HN )) ( (resid 108 and name HG2* )) 5.31 3.51 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 112 and name HN )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 111 and name HN )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 108 and name HN )) ( (resid 109 and name HB1 )) 5.45 3.65 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 112 and name HB2 )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 112 and name HB1 )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 109 and name HB2 )) 5.19 3.39 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HB2 )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HB1 )) 4.42 2.62 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 109 and name HB1 )) 4.95 3.15 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 110 and name HA )) 3.40 1.60 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 110 and name HA )) 3.61 1.81 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD2 )) ( (resid 110 and name HB2 )) 5.93 4.13 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB2 )) ( (resid 113 and name HB* )) 5.45 3.65 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 110 and name HB2 )) 4.92 3.12 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD2 )) ( (resid 110 and name HB1 )) 5.93 4.13 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB1 )) ( (resid 113 and name HB* )) 5.45 3.65 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HA )) ( (resid 110 and name HA )) 5.20 3.40 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE21 )) ( (resid 110 and name HA )) 5.87 4.07 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HE22 )) ( (resid 110 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 113 and name HA )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB1 )) ( (resid 113 and name HA )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 114 and name HD2* )) 5.27 3.47 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HG2* )) 5.90 4.10 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 113 and name HB* )) 2.93 1.13 0.44 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 113 and name HB* )) 3.41 1.61 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 114 and name HD2* )) 3.49 1.69 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 113 and name HB* )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB1 )) ( (resid 113 and name HB* )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 114 and name HA )) 5.08 3.28 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 113 and name HB* )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 113 and name HB* )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 114 and name HD2* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 114 and name HD1* )) 5.89 4.09 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HN )) ( (resid 114 and name HD1* )) 6.07 4.27 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HN )) ( (resid 64 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 114 and name HD2* )) 3.90 2.10 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HD1* )) 3.60 1.80 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 64 and name HD1* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HG1 )) ( (resid 114 and name HD1* )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 39 and name HB1 )) 3.84 2.04 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 65 and name HB2 )) 4.40 2.60 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 65 and name HB1 )) 4.71 2.91 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 116 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 116 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HD1* )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 116 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HA )) ( (resid 116 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 116 and name HA )) 5.58 3.78 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 116 and name HB )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 116 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 116 and name HG2* )) 5.00 3.20 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG2 )) ( (resid 116 and name HG2* )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 117 and name HG2* )) 4.97 3.17 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 116 and name HD1* )) 4.28 2.48 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 117 and name HA )) 4.89 3.09 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 117 and name HA )) 4.90 3.10 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 117 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 117 and name HB )) 4.64 2.84 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HB1 )) ( (resid 117 and name HB )) 5.38 3.58 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 121 and name HG1 )) 5.01 3.21 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 121 and name HE* )) 3.31 1.51 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 117 and name HG1* )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 117 and name HG2* )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 117 and name HG2* )) 3.75 1.95 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 117 and name HG2* )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 117 and name HG1* )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HA )) ( (resid 117 and name HG1* )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 118 and name HA )) 4.65 2.85 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG11 )) ( (resid 117 and name HG2* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 117 and name HG2* )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HB* )) ( (resid 117 and name HG2* )) 3.93 2.13 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 117 and name HG2* )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 117 and name HG2* )) 3.20 1.40 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 117 and name HG1* )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 120 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG2* )) ( (resid 120 and name HD* )) 5.30 3.50 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HD2 )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HD1 )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG2* )) ( (resid 118 and name HA )) 5.60 3.80 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HA )) 5.98 4.18 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HB2 )) 5.04 3.24 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HB1 )) 4.26 2.46 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 120 and name HB1 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HE22 )) ( (resid 121 and name HE* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 121 and name HE* )) 5.16 3.36 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 121 and name HE* )) 5.11 3.31 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 121 and name HE* )) 3.85 2.05 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 121 and name HG1 )) 4.50 2.70 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 121 and name HG2 )) 5.01 3.21 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 121 and name HG2 )) 4.50 2.70 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HG1 )) ( (resid 121 and name HE* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB1 )) ( (resid 121 and name HE* )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 121 and name HE* )) 5.64 3.84 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG2* )) ( (resid 121 and name HE* )) 5.50 3.70 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 121 and name HE* )) 3.30 1.50 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HB1 )) ( (resid 123 and name HG2 )) 5.98 4.18 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 124 and name HA )) 3.71 1.91 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 124 and name HB* )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB2 )) ( (resid 124 and name HB* )) 4.41 2.61 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 124 and name HB* )) 3.90 2.10 0.59 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HB* )) ( (resid 125 and name HA2 )) 5.00 3.20 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HB* )) ( (resid 125 and name HA1 )) 5.69 3.89 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 126 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA1 )) ( (resid 126 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 124 and name HA )) ( (resid 127 and name HD1* )) 3.84 2.04 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 127 and name HB2 )) 3.78 1.98 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HG2 )) 5.12 3.32 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HG1 )) 5.12 3.32 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 127 and name HN )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 14 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 4 and name HA )) 5.68 3.88 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 78 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 78 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 78 and name HA )) 4.86 3.06 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 78 and name HA )) 6.10 4.30 0.92 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 80 and name HA )) 5.89 4.09 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 29 and name HA )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 56 and name HA )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 124 and name HA )) 4.23 2.43 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HG1 )) ( (resid 51 and name HD* )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HG2 )) ( (resid 51 and name HD* )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HA )) ( (resid 76 and name HD* )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 4 and name HD1* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HB2 )) 4.75 2.95 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 54 and name HB )) 3.49 1.69 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 42 and name HE* )) 3.88 2.08 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 42 and name HE* )) 4.93 3.13 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 5 and name HG11 )) 4.90 3.10 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 64 and name HA )) 4.19 2.39 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 7 and name HA )) 5.25 3.45 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 9 and name HG2* )) 5.94 4.14 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 9 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HA )) ( (resid 59 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB1 )) ( (resid 82 and name HA )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 83 and name HB2 )) 5.05 3.25 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 14 and name HG )) 4.89 3.09 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 57 and name HD1* )) 3.86 2.06 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 18 and name HG12 )) 4.04 2.24 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 29 and name HG2* )) 4.83 3.03 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG2 )) ( (resid 57 and name HD1* )) 4.25 2.45 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HD2 )) ( (resid 57 and name HD1* )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HD1 )) ( (resid 57 and name HD1* )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HG2 )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 56 and name HG2* )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 56 and name HG2* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 65 and name HG2 )) 3.50 1.70 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE2 )) ( (resid 79 and name HE* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE2 )) ( (resid 79 and name HZ )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE1 )) ( (resid 79 and name HE* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE1 )) ( (resid 79 and name HZ )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HA )) ( (resid 80 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 93 and name HE* )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 127 and name HD2* )) 6.20 4.40 0.93 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 127 and name HD1* )) 4.36 2.56 0.65 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 127 and name HD1* )) 5.52 3.72 0.83 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HN )) ( (resid 22 and name HG1* )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HN )) ( (resid 22 and name HG2* )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 27 and name HE* )) 6.18 4.38 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 27 and name HD* )) 5.56 3.76 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 25 and name HE21 )) 6.13 4.33 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HA )) ( (resid 22 and name HG1* )) 6.05 4.25 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 22 and name HG1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 27 and name HB2 )) 4.78 2.98 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 25 and name HB1 )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 55 and name HB2 )) 4.98 3.18 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 27 and name HB1 )) 4.78 2.98 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HB )) ( (resid 22 and name HG2* )) 4.73 2.93 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 22 and name HG2* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 55 and name HG )) 5.64 3.84 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HB )) ( (resid 27 and name HB2 )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB2 )) ( (resid 25 and name HE21 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB1 )) ( (resid 25 and name HE21 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB2 )) ( (resid 26 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB1 )) ( (resid 26 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB2 )) ( (resid 25 and name HG1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB1 )) ( (resid 25 and name HG1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB2 )) ( (resid 25 and name HG2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB1 )) ( (resid 25 and name HG2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HG1 )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 113 and name HB* )) 3.11 1.31 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HB2 )) ( (resid 107 and name HG1* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HG2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HG1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 110 and name HB2 )) 4.27 2.47 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HA )) ( (resid 15 and name HG11 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB2 )) ( (resid 114 and name HD2* )) 4.27 2.47 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB1 )) ( (resid 114 and name HD2* )) 4.54 2.74 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG1 )) ( (resid 114 and name HD2* )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG2 )) ( (resid 114 and name HD2* )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD1 )) ( (resid 114 and name HD2* )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG1 )) ( (resid 29 and name HG1* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG2 )) ( (resid 29 and name HG1* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 38 and name HB2 )) 3.39 1.59 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 63 and name HG )) 4.61 2.81 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 67 and name HG1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 55 and name HD2* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HB )) ( (resid 55 and name HD1* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 124 and name HB* )) 4.23 2.43 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 7 and name HG11 )) 4.50 2.70 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 7 and name HG12 )) 3.72 1.92 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 67 and name HE* )) 3.53 1.73 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 56 and name HB )) 5.94 4.14 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG11 )) ( (resid 67 and name HE* )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 7 and name HB )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 80 and name HD1* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 63 and name HD2* )) 5.31 3.51 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 63 and name HD2* )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 63 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 64 and name HA )) 4.45 2.65 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HB1 )) ( (resid 64 and name HA )) 5.70 3.90 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 64 and name HB2 )) 4.41 2.61 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 64 and name HB1 )) 4.37 2.57 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 80 and name HD1* )) 3.44 1.64 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 80 and name HD2* )) 3.88 2.08 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 81 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 82 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 82 and name HB2 )) 6.14 4.34 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 82 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HB1 )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 94 and name HB1 )) 4.83 3.03 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 94 and name HB2 )) 4.31 2.51 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HD2 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HD1 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 15 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 63 and name HD2* )) 3.37 1.57 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 63 and name HD2* )) 3.25 1.45 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 66 and name HG1 )) 3.72 1.92 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 66 and name HG2 )) 4.23 2.43 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HG1 )) 4.68 2.88 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HG2 )) 4.68 2.88 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 42 and name HG2 )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 42 and name HG1 )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HD2* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 63 and name HA )) 4.55 2.75 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 66 and name HN )) 5.87 4.07 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 38 and name HA )) 3.26 1.46 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HD21 )) ( (resid 14 and name HD2* )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 14 and name HD2* )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 83 and name HG1 )) 5.15 3.35 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 83 and name HG2 )) 5.15 3.35 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG11 )) ( (resid 113 and name HB* )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG2 )) ( (resid 107 and name HG1* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HG2 )) 4.42 2.62 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HG1 )) 4.42 2.62 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 114 and name HB2 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 78 and name HG1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 114 and name HB1 )) 5.36 3.56 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 64 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 114 and name HD2* )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 114 and name HD1* )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 29 and name HG1* )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 29 and name HG1* )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 29 and name HG2* )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 38 and name HD1* )) 4.98 3.18 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 66 and name HA )) 5.62 3.82 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 76 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HB1 )) ( (resid 63 and name HA )) 4.60 2.80 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 63 and name HD2* )) 3.69 1.89 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 63 and name HD1* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 68 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 97 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 68 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 93 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB1 )) ( (resid 93 and name HZ )) 5.14 3.34 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 123 and name HB1 )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 123 and name HB1 )) 6.03 4.23 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 66 and name HB1 )) 3.39 1.59 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HB1 )) 3.47 1.67 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 112 and name HB1 )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 66 and name HG2 )) 4.50 2.70 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 66 and name HG1 )) 3.42 1.62 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HD2* )) ( (resid 66 and name HG1 )) 5.09 3.29 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 66 and name HG1 )) 4.47 2.67 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name HA )) ( (resid 66 and name HG2 )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 68 and name HD1* )) 4.93 3.13 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 68 and name HD1* )) 3.82 2.02 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HG )) ( (resid 68 and name HD2* )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 68 and name HD2* )) 6.01 4.21 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 18 and name HG11 )) 5.14 3.34 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG2 )) ( (resid 71 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG1 )) ( (resid 71 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HG2 )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HG1 )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 88 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB2 )) ( (resid 89 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB2 )) ( (resid 89 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB1 )) ( (resid 89 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB1 )) ( (resid 89 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB1 )) ( (resid 104 and name HG2* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 104 and name HG2* )) 3.83 2.03 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 104 and name HG1* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 104 and name HG2* )) 3.31 1.51 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HG )) ( (resid 80 and name HD2* )) 4.87 3.07 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 82 and name HG )) 5.02 3.22 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 15 and name HA )) 4.99 3.19 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HA )) ( (resid 90 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 105 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 97 and name HG2* )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 97 and name HG2* )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HG )) ( (resid 97 and name HG2* )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 22 and name HG1* )) 3.06 1.26 0.46 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 117 and name HG1* )) 3.46 1.66 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 22 and name HG2* )) 3.20 1.40 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 55 and name HD2* )) 3.67 1.87 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG2* )) ( (resid 22 and name HA )) 5.24 3.44 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 117 and name HG1* )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HB2 )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name HB1 )) ( (resid 67 and name HA )) 5.05 3.25 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HB2 )) ( (resid 108 and name HG2* )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 113 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 113 and name HB* )) 5.67 3.87 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HD1* )) ( (resid 114 and name HA )) 4.76 2.96 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HB2 )) ( (resid 69 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HG1 )) ( (resid 114 and name HB1 )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HG )) ( (resid 91 and name HB2 )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HG )) ( (resid 94 and name HB1 )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG1 )) ( (resid 116 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG2 )) ( (resid 116 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 29 and name HB )) 5.91 4.11 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 57 and name HG11 )) 3.56 1.76 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 57 and name HG12 )) 3.00 1.20 0.45 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 55 and name HD1* )) 2.78 0.98 0.42 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HE2 )) 4.55 2.75 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HE1 )) 4.55 2.75 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 116 and name HB )) 5.06 3.26 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 116 and name HB )) 4.44 2.64 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 116 and name HG2* )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG2 )) ( (resid 108 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 108 and name HB )) 5.22 3.42 0.78 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG1 )) ( (resid 108 and name HB )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HG )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 117 and name HA )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 119 and name HB2 )) 5.42 3.62 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HD1* )) ( (resid 119 and name HB2 )) 4.68 2.88 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 123 and name HD1 )) 6.19 4.39 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 123 and name HD2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB1 )) ( (resid 123 and name HE2 )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB1 )) ( (resid 123 and name HE1 )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE1 )) ( (resid 127 and name HD1* )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE2 )) ( (resid 127 and name HD1* )) 5.21 3.41 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HB )) ( (resid 55 and name HD2* )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 67 and name HB2 )) 5.59 3.79 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 67 and name HE* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HB2 )) ( (resid 47 and name HG1 )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HB1 )) ( (resid 47 and name HG2 )) 4.89 3.09 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HB )) ( (resid 55 and name HD1* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 55 and name HG )) 3.59 1.79 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG2* )) ( (resid 58 and name HB1 )) 5.67 3.87 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HA )) ( (resid 63 and name HD2* )) 5.85 4.05 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 63 and name HB2 )) 4.98 3.18 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 63 and name HB2 )) 5.46 3.66 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 63 and name HB1 )) 3.84 2.04 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 63 and name HB1 )) 4.46 2.66 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HA )) ( (resid 63 and name HD2* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 63 and name HD1* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HG )) ( (resid 64 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD1* )) ( (resid 97 and name HD1* )) 3.46 1.66 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HB2 )) ( (resid 68 and name HG )) 5.94 4.14 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 67 and name HB1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 68 and name HG )) 4.16 2.36 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 68 and name HG )) 4.53 2.73 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HB2 )) 6.15 4.35 0.92 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 74 and name HD1* )) 3.95 2.15 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HG )) 5.72 3.92 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG2 )) ( (resid 127 and name HD1* )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG2 )) ( (resid 104 and name HG1* )) 3.98 2.18 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG1 )) ( (resid 127 and name HD1* )) 4.62 2.82 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 78 and name HB )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 78 and name HG2* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 120 and name HD* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HA )) ( (resid 108 and name HA )) 6.06 4.26 0.91 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB1 )) ( (resid 89 and name HG2 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB1 )) ( (resid 89 and name HG1 )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 90 and name HD1* )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HN )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HD* )) ( (resid 97 and name HD1* )) 4.91 3.11 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HN )) ( (resid 14 and name HA )) 5.50 3.70 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 22 and name HG1* )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 54 and name HB )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG2 )) ( (resid 116 and name HD1* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG1 )) ( (resid 116 and name HD1* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 7 and name HD1* )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HA )) ( (resid 80 and name HD1* )) 5.46 3.66 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 68 and name HD2* )) 3.67 1.87 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HD2* )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 47 and name HG1 )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HB1 )) 4.29 2.49 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 56 and name HN )) 4.56 2.76 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HE* )) 5.27 3.47 0.79 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 56 and name HD1* )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HA )) ( (resid 70 and name HG )) 5.54 3.74 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB2 )) ( (resid 70 and name HD2* )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG2 )) ( (resid 70 and name HD1* )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG1 )) ( (resid 70 and name HD1* )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HA )) ( (resid 71 and name HG11 )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HA )) ( (resid 74 and name HD1* )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 78 and name HG2* )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 78 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 78 and name HG2* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 79 and name HA )) 4.92 3.12 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HB2 )) ( (resid 104 and name HG2* )) 3.81 2.01 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HG )) ( (resid 120 and name HE* )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 81 and name HD2* )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HG )) ( (resid 116 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HB2 )) ( (resid 64 and name HD2* )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HG )) ( (resid 82 and name HD2* )) 4.68 2.88 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD2* )) ( (resid 97 and name HD1* )) 4.28 2.48 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 97 and name HD1* )) 4.14 2.34 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 82 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 105 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HB2 )) ( (resid 104 and name HG2* )) 3.99 2.19 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG2 )) ( (resid 63 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG1 )) ( (resid 63 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HB1 )) ( (resid 108 and name HG2* )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 108 and name HG2* )) 5.81 4.01 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 108 and name HG2* )) 5.15 3.35 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HG1 )) ( (resid 114 and name HD2* )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 116 and name HD1* )) 4.27 2.47 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 110 and name HB1 )) 4.27 2.47 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 110 and name HB1 )) 4.92 3.12 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 114 and name HD2* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 16 and name HG2 )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 16 and name HG1 )) 4.22 2.42 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB1 )) ( (resid 25 and name HE21 )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB2 )) ( (resid 25 and name HE21 )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HG2 )) ( (resid 121 and name HE* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 25 and name HB2 )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB1 )) ( (resid 104 and name HG1* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HB2 )) ( (resid 104 and name HG1* )) 4.78 2.98 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HG )) ( (resid 107 and name HG2* )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 114 and name HG )) 5.55 3.75 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 123 and name HD2 )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 17 and name HB1 )) 4.40 2.60 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 17 and name HB2 )) 4.00 2.20 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 17 and name HD1 )) 4.14 2.34 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 17 and name HD1 )) 3.96 2.16 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 17 and name HD2 )) 4.65 2.85 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG1 )) ( (resid 54 and name HD1* )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 33 and name HA )) 5.63 3.83 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG2 )) ( (resid 54 and name HD1* )) 5.35 3.55 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 55 and name HD2* )) ( (resid 57 and name HB )) 4.22 2.42 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 63 and name HD1* )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 69 and name HG2 )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 90 and name HD1* )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 97 and name HG2* )) 3.79 1.99 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE2 )) ( (resid 45 and name HD2* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HB )) ( (resid 104 and name HG1* )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HB )) ( (resid 104 and name HG2* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HN )) ( (resid 104 and name HG2* )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 104 and name HG1* )) ( (resid 105 and name HN )) 3.42 1.62 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG1* )) ( (resid 113 and name HB* )) 2.94 1.14 0.44 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD2 )) ( (resid 114 and name HD2* )) 4.83 3.03 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 64 and name HD1* )) 3.92 2.12 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HE* )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 114 and name HG )) 3.53 1.73 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 29 and name HG1* )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 25 and name HG2 )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 127 and name HB1 )) 4.07 2.27 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 127 and name HG )) 4.45 2.65 0.67 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 38 and name HB1 )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HB2 )) ( (resid 63 and name HD1* )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 63 and name HA )) 4.05 2.25 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB2 )) ( (resid 78 and name HG1* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 71 and name HG2* )) 4.05 2.25 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 56 and name HG11 )) 4.11 2.31 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 64 and name HG )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 106 and name HD2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 106 and name HD1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HN )) ( (resid 112 and name HB1 )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HA )) ( (resid 20 and name HG1 )) 4.65 2.85 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 63 and name HD1* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 68 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HB1 )) ( (resid 63 and name HD2* )) 5.69 3.89 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 58 and name HG )) ( (resid 63 and name HD1* )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 56 and name HN )) 4.35 2.55 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 67 and name HN )) 6.11 4.31 0.92 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 8 and name HN )) 5.36 3.56 0.80 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 58 and name HB1 )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 67 and name HB1 )) 4.17 2.37 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 68 and name HD2* )) 3.50 1.70 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HB2 )) ( (resid 78 and name HG1* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 78 and name HG1* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 106 and name HA )) 4.92 3.12 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HN )) ( (resid 90 and name HD1* )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 18 and name HD1* )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 18 and name HD1* )) 3.18 1.38 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 18 and name HD1* )) 3.34 1.54 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 9 and name HG2* )) 2.93 1.13 0.44 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 117 and name HG2* )) 2.86 1.06 0.43 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 9 and name HA )) 4.61 2.81 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HD2 )) ( (resid 93 and name HE* )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 107 and name HN )) 4.43 2.63 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 117 and name HN )) 5.09 3.29 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 93 and name HE* )) 4.78 2.98 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD1* )) ( (resid 104 and name HA )) 4.89 3.09 0.73 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 113 and name HA )) 3.83 2.03 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 107 and name HB )) 3.30 1.50 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HB1 )) 4.32 2.52 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HG )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HA )) ( (resid 81 and name HB1 )) 4.49 2.69 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HD1* )) ( (resid 55 and name HG )) 4.36 2.56 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG11 )) ( (resid 117 and name HG2* )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 81 and name HB1 )) 3.66 1.86 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 81 and name HB2 )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG11 )) ( (resid 81 and name HB1 )) 5.29 3.49 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 81 and name HB1 )) 5.57 3.77 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 81 and name HB2 )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG11 )) ( (resid 81 and name HB2 )) 5.07 3.27 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG12 )) ( (resid 114 and name HA )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG12 )) ( (resid 114 and name HB1 )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG11 )) ( (resid 114 and name HD2* )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 107 and name HB )) 4.81 3.01 0.72 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 116 and name HB )) 3.44 1.64 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 116 and name HB )) 2.67 0.87 0.40 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG2* )) ( (resid 81 and name HG )) 3.28 1.48 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HG )) ( (resid 107 and name HG1* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 68 and name HD2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 97 and name HD1* )) 3.42 1.62 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HE2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HE1 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HG )) ( (resid 18 and name HD1* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 18 and name HD1* )) 3.19 1.39 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB1 )) ( (resid 22 and name HN )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB2 )) ( (resid 22 and name HN )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HG2 )) ( (resid 22 and name HN )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 109 and name HN )) 5.77 3.97 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 120 and name HB2 )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HB2 )) ( (resid 104 and name HG2* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HB1 )) ( (resid 104 and name HG2* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 7 and name HG12 )) ( (resid 117 and name HG1* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 18 and name HG11 )) 3.32 1.52 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 33 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 58 and name HA )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HB )) ( (resid 58 and name HG )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HA )) ( (resid 32 and name HB )) 5.22 3.42 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HA )) ( (resid 37 and name HN )) 4.84 3.04 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 71 and name HG12 )) 4.53 2.73 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 57 and name HG2* )) ( (resid 58 and name HB2 )) 5.48 3.68 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 57 and name HG2* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 117 and name HA )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 56 and name HG11 )) 3.73 1.93 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 56 and name HG12 )) 3.26 1.46 0.49 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 56 and name HD1* )) 2.97 1.17 0.45 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 56 and name HG11 )) 4.27 2.47 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG12 )) ( (resid 114 and name HD2* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HG11 )) ( (resid 114 and name HD1* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 58 and name HG )) 5.92 4.12 0.89 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 58 and name HG )) 6.20 4.40 0.93 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HA )) ( (resid 27 and name HD* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 51 and name HA )) ( (resid 51 and name HD* )) 3.89 2.09 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HA )) ( (resid 76 and name HD* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HA )) ( (resid 79 and name HD* )) 3.80 2.00 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 79 and name HZ )) 3.80 2.00 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HA )) ( (resid 102 and name HD* )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HA )) ( (resid 120 and name HD* )) 3.11 1.31 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 120 and name HZ )) 4.23 2.43 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB2 )) ( (resid 27 and name HD* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 76 and name HD* )) 4.67 2.87 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HN )) ( (resid 27 and name HD* )) 3.79 1.99 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 27 and name HD* )) 4.92 3.12 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB1 )) ( (resid 27 and name HD* )) 4.08 2.28 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HB1 )) ( (resid 27 and name HE* )) 4.12 2.32 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 27 and name HD* )) 4.47 2.67 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 55 and name HB2 )) 4.00 2.20 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 27 and name HD* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 27 and name HD* )) 5.10 3.30 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG1* )) ( (resid 27 and name HD* )) 5.46 3.66 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 27 and name HE* )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 27 and name HE* )) 4.75 2.95 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 124 and name HB* )) 4.28 2.48 0.64 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 27 and name HE* )) 4.17 2.37 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 27 and name HE* )) 4.70 2.90 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 27 and name HE* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 27 and name HE* )) 3.84 2.04 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HA )) ( (resid 76 and name HE* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 76 and name HD* )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HG )) ( (resid 76 and name HD* )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB1 )) ( (resid 76 and name HD* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HG )) ( (resid 76 and name HD* )) 4.18 2.38 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HD1* )) ( (resid 76 and name HD* )) 3.39 1.59 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HD* )) 3.47 1.67 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD1* )) ( (resid 76 and name HD* )) 3.73 1.93 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB2 )) ( (resid 102 and name HE* )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB1 )) ( (resid 102 and name HE* )) 3.87 2.07 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB2 )) ( (resid 76 and name HE* )) 4.11 2.31 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HB )) ( (resid 102 and name HE* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HG )) ( (resid 76 and name HE* )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HB1 )) ( (resid 76 and name HE* )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HB )) ( (resid 102 and name HE* )) 4.04 2.24 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HD1* )) ( (resid 76 and name HE* )) 3.22 1.42 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HD2* )) ( (resid 76 and name HE* )) 3.46 1.66 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 102 and name HE* )) 3.95 2.15 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 102 and name HE* )) 4.09 2.29 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 102 and name HE* )) 3.61 1.81 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HA )) ( (resid 79 and name HD* )) 4.29 2.49 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 79 and name HD* )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HN )) ( (resid 79 and name HD* )) 3.78 1.98 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 124 and name HA )) 4.50 2.70 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 124 and name HA )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 120 and name HB1 )) 4.11 2.31 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 79 and name HD* )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 124 and name HB* )) 4.42 2.62 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HD* )) 4.10 2.30 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG2* )) ( (resid 79 and name HD* )) 4.94 3.14 0.74 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 79 and name HD* )) 3.87 2.07 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 123 and name HB1 )) 3.97 2.17 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 123 and name HD2 )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 123 and name HD1 )) 4.18 2.38 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 79 and name HE* )) 3.47 1.67 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 79 and name HE* )) 3.82 2.02 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HE* )) 6.08 4.28 0.91 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 79 and name HE* )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 79 and name HE* )) 4.53 2.73 0.68 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG2* )) ( (resid 79 and name HD* )) 3.48 1.68 0.52 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 127 and name HG )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 124 and name HB* )) 4.20 2.40 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HZ )) ( (resid 127 and name HD1* )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 93 and name HD* )) 3.77 1.97 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 93 and name HD* )) 4.30 2.50 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB1 )) ( (resid 93 and name HE* )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB2 )) ( (resid 93 and name HE* )) 5.49 3.69 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HE* )) ( (resid 97 and name HB )) 6.07 4.27 0.91 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 93 and name HE* )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HG )) ( (resid 93 and name HE* )) 5.08 3.28 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 93 and name HE* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD1* )) ( (resid 93 and name HE* )) 4.19 2.39 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB2 )) ( (resid 93 and name HZ )) 5.13 3.33 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HB1 )) ( (resid 93 and name HZ )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG1 )) ( (resid 93 and name HZ )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HD2* )) ( (resid 93 and name HZ )) 3.71 1.91 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB2 )) ( (resid 102 and name HD* )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB1 )) ( (resid 102 and name HD* )) 4.03 2.23 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HB )) ( (resid 102 and name HD* )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HB )) ( (resid 102 and name HD* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HD* )) ( (resid 104 and name HG2* )) 4.45 2.65 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 102 and name HD* )) 3.80 2.00 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 102 and name HD* )) 3.34 1.54 0.50 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 102 and name HD* )) 4.25 2.45 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 102 and name HD* )) 4.06 2.26 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 102 and name HD* )) 3.65 1.85 0.55 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HN )) ( (resid 102 and name HD* )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HN )) ( (resid 102 and name HD* )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HD* )) ( (resid 103 and name HN )) 4.50 2.70 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HN )) ( (resid 120 and name HD* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 120 and name HZ )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 123 and name HB2 )) 4.28 2.48 0.64 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 123 and name HD2 )) 4.24 2.44 0.64 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name HD* )) ( (resid 123 and name HD1 )) 4.23 2.43 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 120 and name HD* )) 5.32 3.52 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 120 and name HD* )) 3.22 1.42 0.48 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 120 and name HD* )) 3.97 2.17 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 120 and name HD* )) 3.80 2.00 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 120 and name HD* )) 4.02 2.22 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 120 and name HZ )) 4.75 2.95 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB2 )) ( (resid 120 and name HZ )) 6.20 4.40 0.93 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 120 and name HZ )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 120 and name HZ )) 4.04 2.24 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 120 and name HZ )) 4.07 2.27 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HA )) ( (resid 120 and name HD* )) 3.53 1.73 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD1* )) ( (resid 93 and name HZ )) 4.72 2.92 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 120 and name HE* )) 4.03 2.23 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HD* )) ( (resid 77 and name HN )) 4.31 2.51 0.65 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB2 )) ( (resid 120 and name HE* )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 120 and name HE* )) 4.14 2.34 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HB1 )) ( (resid 120 and name HE* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 120 and name HE* )) 3.43 1.63 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 120 and name HE* )) 3.92 2.12 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 45 and name HD1* )) ( (resid 76 and name HE* )) 3.97 2.17 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HN )) ( (resid 120 and name HE* )) 5.40 3.60 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 120 and name HE* )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HD2 )) ( (resid 93 and name HD* )) 4.65 2.85 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HB* )) ( (resid 51 and name HD* )) 4.19 2.39 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 1 and name HG* )) ( (resid 51 and name HD* )) 4.42 2.62 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HG* )) ( (resid 2 and name HD* )) 2.35 0.55 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HG* )) ( (resid 76 and name HD* )) 3.98 2.18 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HG* )) ( (resid 76 and name HE* )) 3.76 1.96 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 4 and name HD1* )) 4.34 2.54 0.65 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 4 and name HD2* )) 4.09 2.29 0.61 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 45 and name HD1* )) 4.90 3.10 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 45 and name HD2* )) 5.15 3.35 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 76 and name HD* )) 4.57 2.77 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HD* )) ( (resid 76 and name HE* )) 3.70 1.90 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE* )) ( (resid 45 and name HG )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE* )) ( (resid 45 and name HD1* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE* )) ( (resid 45 and name HD2* )) 4.12 2.32 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 2 and name HE* )) ( (resid 76 and name HE* )) 4.79 2.99 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HN )) ( (resid 3 and name HG1* )) 5.27 3.47 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HA )) ( (resid 77 and name HB* )) 4.43 2.63 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HB )) ( (resid 53 and name HG* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG1* )) ( (resid 4 and name HN )) 4.95 3.15 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG1* )) ( (resid 77 and name HB* )) 4.33 2.53 0.65 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG1* )) ( (resid 79 and name HE* )) 5.10 3.30 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HG1* )) ( (resid 124 and name HB* )) 4.62 2.82 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 77 and name HB* )) 3.98 2.18 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 77 and name HE* )) 5.44 3.64 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 126 and name HB* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HB* )) 5.88 4.08 0.88 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 3 and name HD1* )) ( (resid 128 and name HG* )) 4.32 2.52 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HB1 )) ( (resid 76 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD1* )) ( (resid 76 and name HB* )) 4.10 2.30 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 4 and name HD2* )) ( (resid 54 and name HG1* )) 3.62 1.82 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HA )) ( (resid 79 and name HB* )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG2* )) ( (resid 79 and name HB* )) 4.29 2.49 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 79 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG12 )) ( (resid 121 and name HG* )) 4.48 2.68 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 27 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HG11 )) ( (resid 79 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 79 and name HB* )) 3.96 2.16 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 5 and name HD1* )) ( (resid 121 and name HG* )) 3.95 2.15 0.59 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HN )) ( (resid 79 and name HB* )) 5.30 3.50 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HG )) ( (resid 67 and name HG* )) 5.77 3.97 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD1* )) ( (resid 67 and name HG* )) 5.06 3.26 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 6 and name HD2* )) ( (resid 67 and name HG* )) 4.09 2.29 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG2* )) ( (resid 11 and name HB* )) 5.14 3.34 0.77 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 9 and name HG1 )) ( (resid 11 and name HB* )) 4.79 2.99 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 11 and name HB* )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HN )) ( (resid 83 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 10 and name HB* )) ( (resid 11 and name HN )) 4.37 2.57 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HN )) ( (resid 11 and name HB* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 14 and name HN )) 4.65 2.85 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 14 and name HB2 )) 4.87 3.07 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 14 and name HB1 )) 4.75 2.95 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 14 and name HD1* )) 5.34 3.54 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 15 and name HN )) 5.31 3.51 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 11 and name HB* )) ( (resid 83 and name HE22 )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HN )) ( (resid 12 and name HB* )) 2.85 1.05 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB* )) ( (resid 13 and name HN )) 3.37 1.57 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB* )) ( (resid 13 and name HA )) 5.08 3.28 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB* )) ( (resid 14 and name HN )) 5.47 3.67 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 12 and name HB* )) ( (resid 15 and name HD1* )) 5.47 3.67 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 16 and name HG* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HA )) ( (resid 16 and name HD* )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 13 and name HG2 )) ( (resid 16 and name HD* )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 17 and name HE* )) 5.62 3.82 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HA )) ( (resid 110 and name HB* )) 5.90 4.10 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD1* )) ( (resid 110 and name HB* )) 3.63 1.83 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 14 and name HD2* )) ( (resid 83 and name HG* )) 4.27 2.47 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HN )) ( (resid 16 and name HG* )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HA )) ( (resid 16 and name HG* )) 5.53 3.73 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HG* )) 3.43 1.63 0.51 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HD* )) 3.60 1.80 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HG2* )) ( (resid 19 and name HE* )) 3.75 1.95 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 15 and name HD1* )) ( (resid 59 and name HB* )) 5.08 3.28 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HG* )) 2.89 1.09 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HN )) ( (resid 16 and name HD* )) 4.53 2.73 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HG* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 16 and name HD* )) 4.57 2.77 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 19 and name HG* )) 3.97 2.17 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HA )) ( (resid 19 and name HD* )) 4.13 2.33 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HB2 )) ( (resid 16 and name HD* )) 2.82 1.02 0.42 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HB2 )) ( (resid 16 and name HE* )) 4.40 2.60 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HB1 )) ( (resid 16 and name HD* )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HB1 )) ( (resid 16 and name HE* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG* )) ( (resid 16 and name HD* )) 2.30 0.50 0.34 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG* )) ( (resid 16 and name HE* )) 3.01 1.21 0.45 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG* )) ( (resid 17 and name HN )) 3.53 1.73 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HG* )) ( (resid 18 and name HN )) 5.99 4.19 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HD* )) ( (resid 17 and name HN )) 4.46 2.66 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 16 and name HD* )) ( (resid 17 and name HA )) 5.13 3.33 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB2 )) ( (resid 17 and name HE* )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HB1 )) ( (resid 17 and name HE* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG2 )) ( (resid 17 and name HE* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HG1 )) ( (resid 17 and name HE* )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD2 )) ( (resid 110 and name HB* )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HD1 )) ( (resid 110 and name HB* )) 5.18 3.38 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HE* )) ( (resid 111 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name HE* )) ( (resid 114 and name HD1* )) 3.95 2.15 0.59 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 18 and name HA )) ( (resid 21 and name HB* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HG* )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HN )) ( (resid 19 and name HD* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HG* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HA )) ( (resid 19 and name HD* )) 4.66 2.86 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HD* )) 3.46 1.66 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB2 )) ( (resid 19 and name HE* )) 4.85 3.05 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HD* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HB1 )) ( (resid 19 and name HE* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG* )) ( (resid 20 and name HN )) 4.79 2.99 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG* )) ( (resid 22 and name HG2* )) 5.12 3.32 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG* )) ( (resid 29 and name HB )) 5.28 3.48 0.79 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG* )) ( (resid 29 and name HG2* )) 4.82 3.02 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HG* )) ( (resid 57 and name HD1* )) 3.48 1.68 0.52 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HD* )) ( (resid 29 and name HG1* )) 4.09 2.29 0.61 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HD* )) ( (resid 29 and name HG2* )) 5.34 3.54 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HD* )) ( (resid 57 and name HD1* )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE* )) ( (resid 29 and name HG1* )) 4.15 2.35 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 19 and name HE* )) ( (resid 57 and name HD1* )) 4.34 2.54 0.65 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HN )) ( (resid 20 and name HD* )) 4.46 2.66 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HA )) ( (resid 20 and name HD* )) 3.22 1.42 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HB1 )) ( (resid 20 and name HE* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 20 and name HG1 )) ( (resid 20 and name HE* )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HN )) ( (resid 21 and name HB* )) 3.23 1.43 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HA )) ( (resid 24 and name HB* )) 4.64 2.84 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB* )) ( (resid 22 and name HN )) 3.60 1.80 0.54 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB* )) ( (resid 22 and name HG1* )) 4.14 2.34 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB* )) ( (resid 114 and name HB1 )) 5.71 3.91 0.86 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 21 and name HB* )) ( (resid 114 and name HD2* )) 4.11 2.31 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HA )) ( (resid 27 and name HB* )) 4.74 2.94 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 22 and name HG2* )) ( (resid 27 and name HB* )) 3.87 2.07 0.58 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB* )) ( (resid 25 and name HE21 )) 5.34 3.54 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB* )) ( (resid 25 and name HE22 )) 4.94 3.14 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 24 and name HB* )) ( (resid 26 and name HN )) 5.39 3.59 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HG* )) ( (resid 27 and name HE* )) 4.96 3.16 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HG* )) ( (resid 121 and name HE* )) 3.48 1.68 0.52 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 25 and name HE21 )) ( (resid 26 and name HA* )) 5.99 4.19 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 26 and name HA* )) ( (resid 27 and name HD* )) 5.04 3.24 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HA )) ( (resid 53 and name HB* )) 4.19 2.39 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB* )) ( (resid 28 and name HN )) 3.82 2.02 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB* )) ( (resid 55 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB* )) ( (resid 55 and name HB2 )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB* )) ( (resid 55 and name HB1 )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HB* )) ( (resid 55 and name HD1* )) 5.68 3.88 0.85 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 53 and name HB* )) 4.55 2.75 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HD* )) ( (resid 53 and name HG* )) 3.98 2.18 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 53 and name HB* )) 4.87 3.07 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 53 and name HG* )) 4.22 2.42 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 53 and name HD* )) 4.86 3.06 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 53 and name HE* )) 4.89 3.09 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 121 and name HB* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 27 and name HE* )) ( (resid 121 and name HG* )) 4.11 2.31 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 28 and name HB* )) 3.36 1.56 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HN )) ( (resid 53 and name HB* )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HA )) ( (resid 28 and name HG* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 28 and name HE* )) 4.47 2.67 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 29 and name HN )) 3.73 1.93 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 30 and name HN )) 4.79 2.99 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 54 and name HA )) 5.47 3.67 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 54 and name HG2* )) 4.40 2.60 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 54 and name HG1* )) 5.79 3.99 0.87 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HB* )) ( (resid 54 and name HD1* )) 3.66 1.86 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG* )) ( (resid 28 and name HE* )) 3.09 1.29 0.46 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG* )) ( (resid 29 and name HN )) 4.14 2.34 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 28 and name HG* )) ( (resid 54 and name HD1* )) 4.69 2.89 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 29 and name HA )) ( (resid 30 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 30 and name HB* )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 30 and name HG* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HA )) ( (resid 30 and name HD* )) 4.93 3.13 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 31 and name HN )) 3.54 1.74 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 32 and name HG2* )) 5.40 3.60 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 54 and name HG2* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 56 and name HB )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 56 and name HG2* )) 3.84 2.04 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 56 and name HG11 )) 5.40 3.60 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HB* )) ( (resid 56 and name HD1* )) 3.80 2.00 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG* )) ( (resid 54 and name HG2* )) 3.30 1.50 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG* )) ( (resid 54 and name HD1* )) 3.82 2.02 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG* )) ( (resid 56 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HG* )) ( (resid 56 and name HD1* )) 4.46 2.66 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD* )) ( (resid 31 and name HN )) 5.06 3.26 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD* )) ( (resid 54 and name HG2* )) 4.00 2.20 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD* )) ( (resid 54 and name HD1* )) 4.93 3.13 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HD* )) ( (resid 56 and name HD1* )) 5.38 3.58 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HN )) ( (resid 31 and name HB* )) 3.05 1.25 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB* )) ( (resid 32 and name HN )) 3.63 1.83 0.54 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB* )) ( (resid 33 and name HN )) 5.30 3.50 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 31 and name HB* )) ( (resid 57 and name HG2* )) 5.42 3.62 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 33 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 34 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 37 and name HG* )) 4.38 2.58 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HA )) ( (resid 41 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 33 and name HB* )) 5.51 3.71 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 37 and name HG* )) 4.18 2.38 0.63 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG1* )) ( (resid 41 and name HG* )) 4.07 2.27 0.61 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 37 and name HG* )) 5.57 3.77 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HG2* )) ( (resid 41 and name HG* )) 3.05 1.25 0.46 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 33 and name HB* )) 3.19 1.39 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HN )) ( (resid 37 and name HG* )) 5.16 3.36 0.77 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HB* )) ( (resid 34 and name HN )) 3.81 2.01 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 33 and name HB* )) ( (resid 63 and name HD1* )) 5.10 3.30 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 34 and name HB* )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HN )) ( (resid 37 and name HG* )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 35 and name HN )) 3.41 1.61 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 36 and name HN )) 4.52 2.72 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 37 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 37 and name HG* )) 4.86 3.06 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 63 and name HD1* )) 4.74 2.94 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 34 and name HB* )) ( (resid 63 and name HD2* )) 4.88 3.08 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HN )) ( (resid 35 and name HB* )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 35 and name HB* )) 2.64 0.84 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HA )) ( (resid 39 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HB* )) ( (resid 38 and name HD2* )) 5.01 3.21 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 35 and name HB* )) ( (resid 63 and name HD2* )) 4.09 2.29 0.61 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 2.97 1.17 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HG* )) 4.45 2.65 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HA )) ( (resid 39 and name HE* )) 5.44 3.64 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HB* )) ( (resid 37 and name HN )) 3.24 1.44 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 36 and name HB* )) ( (resid 37 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HN )) ( (resid 37 and name HG* )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HA )) ( (resid 37 and name HG* )) 3.15 1.35 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HG* )) ( (resid 38 and name HN )) 5.03 3.23 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HG* )) ( (resid 39 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name HG* )) ( (resid 63 and name HD1* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HN )) ( (resid 41 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 41 and name HB* )) 4.21 2.41 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HA )) ( (resid 41 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 42 and name HG* )) 4.39 2.59 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HG )) ( (resid 67 and name HG* )) 5.46 3.66 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 42 and name HG* )) 4.10 2.30 0.62 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD1* )) ( (resid 67 and name HG* )) 3.81 2.01 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 39 and name HG* )) 3.70 1.90 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 42 and name HB* )) 5.67 3.87 0.85 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 38 and name HD2* )) ( (resid 62 and name HG* )) 5.50 3.70 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HG* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HN )) ( (resid 39 and name HD* )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HG* )) 3.29 1.49 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 39 and name HD* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 42 and name HB* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HA )) ( (resid 42 and name HG* )) 4.97 3.17 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB2 )) ( (resid 39 and name HD* )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB2 )) ( (resid 39 and name HE* )) 4.10 2.30 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB1 )) ( (resid 39 and name HD* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HB1 )) ( (resid 39 and name HE* )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HG* )) ( (resid 39 and name HE* )) 2.74 0.94 0.41 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HG* )) ( (resid 40 and name HN )) 4.04 2.24 0.61 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 39 and name HD* )) ( (resid 39 and name HE* )) 2.33 0.53 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HG* )) 3.13 1.33 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HN )) ( (resid 40 and name HE* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HG* )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 40 and name HD* )) 3.45 1.65 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HA )) ( (resid 43 and name HG* )) 4.17 2.37 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB2 )) ( (resid 40 and name HD* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB2 )) ( (resid 40 and name HE* )) 4.76 2.96 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB1 )) ( (resid 40 and name HD* )) 2.66 0.86 0.40 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HB1 )) ( (resid 40 and name HE* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HG* )) ( (resid 40 and name HD* )) 2.31 0.51 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HG* )) ( (resid 40 and name HE* )) 2.57 0.77 0.39 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HG* )) ( (resid 41 and name HN )) 4.55 2.75 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 40 and name HD* )) ( (resid 41 and name HN )) 5.46 3.66 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 41 and name HB* )) 2.88 1.08 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HN )) ( (resid 41 and name HG* )) 3.45 1.65 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HA )) ( (resid 44 and name HG* )) 5.45 3.65 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HB* )) ( (resid 42 and name HN )) 3.75 1.95 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HB* )) ( (resid 45 and name HD1* )) 4.67 2.87 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HB* )) ( (resid 56 and name HD1* )) 5.78 3.98 0.87 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HG* )) ( (resid 42 and name HN )) 4.79 2.99 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 41 and name HG* )) ( (resid 56 and name HD1* )) 5.47 3.67 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HB* )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 42 and name HG* )) 3.28 1.48 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HN )) ( (resid 43 and name HG* )) 4.88 3.08 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB* )) ( (resid 42 and name HE* )) 3.75 1.95 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB* )) ( (resid 43 and name HN )) 3.01 1.21 0.45 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB* )) ( (resid 45 and name HD1* )) 5.47 3.67 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB* )) ( (resid 70 and name HD1* )) 3.65 1.85 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HB* )) ( (resid 70 and name HD2* )) 3.54 1.74 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG* )) ( (resid 43 and name HN )) 5.10 3.30 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG* )) ( (resid 70 and name HD1* )) 3.30 1.50 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HG* )) ( (resid 70 and name HD2* )) 5.25 3.45 0.79 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 42 and name HE* )) ( (resid 67 and name HG* )) 3.61 1.81 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HG* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HN )) ( (resid 43 and name HD* )) 4.95 3.15 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HG* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HA )) ( (resid 43 and name HD* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HB1 )) ( (resid 43 and name HD* )) 3.21 1.41 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HG* )) ( (resid 43 and name HE* )) 2.95 1.15 0.44 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 43 and name HG* )) ( (resid 44 and name HN )) 5.31 3.51 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HG* )) 3.18 1.38 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HN )) ( (resid 44 and name HD* )) 4.61 2.81 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HG* )) 3.22 1.42 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HD* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HA )) ( (resid 44 and name HE* )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HB1 )) ( (resid 44 and name HD* )) 2.61 0.81 0.39 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HB1 )) ( (resid 44 and name HE* )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HG* )) ( (resid 44 and name HD* )) 2.17 0.37 0.33 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HG* )) ( (resid 44 and name HE* )) 3.33 1.53 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 44 and name HG* )) ( (resid 45 and name HN )) 4.37 2.57 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HN )) ( (resid 48 and name HB* )) 3.49 1.69 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HN )) ( (resid 48 and name HG* )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HA )) ( (resid 48 and name HG* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 48 and name HB* )) ( (resid 48 and name HG* )) 2.35 0.55 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HN )) ( (resid 49 and name HB* )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HN )) ( (resid 49 and name HG* )) 4.59 2.79 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HA )) ( (resid 49 and name HG* )) 3.67 1.87 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HA )) ( (resid 49 and name HD* )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB* )) ( (resid 49 and name HD* )) 2.89 1.09 0.43 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB* )) ( (resid 49 and name HE* )) 4.58 2.78 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HB* )) ( (resid 50 and name HN )) 4.46 2.66 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HG* )) ( (resid 49 and name HD* )) 2.33 0.53 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 49 and name HG* )) ( (resid 49 and name HE* )) 3.32 1.52 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 50 and name HB* )) ( (resid 51 and name HN )) 3.84 2.04 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HA )) ( (resid 52 and name HG* )) 3.45 1.65 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HB* )) ( (resid 53 and name HN )) 3.76 1.96 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HB* )) ( (resid 54 and name HD1* )) 3.56 1.76 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 52 and name HG* )) ( (resid 53 and name HN )) 4.69 2.89 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 53 and name HB* )) 3.63 1.83 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HN )) ( (resid 53 and name HD* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HB* )) ( (resid 53 and name HD* )) 3.21 1.41 0.48 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HB* )) ( (resid 53 and name HE* )) 3.84 2.04 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HG* )) ( (resid 53 and name HE* )) 3.24 1.44 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 53 and name HG* )) ( (resid 54 and name HN )) 4.56 2.76 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HN )) ( (resid 54 and name HG1* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 54 and name HG2* )) ( (resid 54 and name HG1* )) 2.89 1.09 0.43 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 56 and name HG11 )) ( (resid 67 and name HG* )) 4.31 2.51 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 59 and name HB* )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 59 and name HN )) ( (resid 60 and name HB* )) 5.03 3.23 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 62 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 63 and name HN )) 4.48 2.68 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 63 and name HB2 )) 4.59 2.79 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 63 and name HB1 )) 4.73 2.93 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 63 and name HD1* )) 3.64 1.84 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 60 and name HB* )) ( (resid 63 and name HD2* )) 4.97 3.17 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HN )) ( (resid 61 and name HB* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HB* )) ( (resid 61 and name HE* )) 5.14 3.34 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HB* )) ( (resid 93 and name HE* )) 4.57 2.77 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HG* )) ( (resid 62 and name HN )) 4.61 2.81 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name HD* )) ( (resid 93 and name HE* )) 4.64 2.84 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HN )) ( (resid 62 and name HG* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 62 and name HG* )) 3.33 1.53 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HA )) ( (resid 62 and name HE* )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HB2 )) ( (resid 62 and name HE* )) 4.69 2.89 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG* )) ( (resid 62 and name HE* )) 3.04 1.24 0.46 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG* )) ( (resid 63 and name HN )) 4.13 2.33 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG* )) ( (resid 63 and name HA )) 4.01 2.21 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HG* )) ( (resid 65 and name HD1 )) 4.96 3.16 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name HE* )) ( (resid 65 and name HD1 )) 5.60 3.80 0.84 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name HA )) ( (resid 67 and name HG* )) 5.61 3.81 0.84 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HA )) ( (resid 65 and name HE* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HB1 )) ( (resid 65 and name HE* )) 3.93 2.13 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 65 and name HE* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 65 and name HG2 )) ( (resid 97 and name HG1* )) 4.65 2.85 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HN )) ( (resid 67 and name HG* )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG* )) ( (resid 67 and name HE* )) 3.21 1.41 0.48 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG* )) ( (resid 68 and name HN )) 4.67 2.87 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG* )) ( (resid 68 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG* )) ( (resid 71 and name HG11 )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name HG* )) ( (resid 71 and name HD1* )) 3.82 2.02 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 68 and name HD2* )) ( (resid 102 and name HB* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 69 and name HA )) ( (resid 72 and name HB* )) 2.87 1.07 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HB* )) 4.30 2.50 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HG* )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 70 and name HA )) ( (resid 73 and name HD* )) 4.52 2.72 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 73 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HA )) ( (resid 74 and name HB* )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 74 and name HB* )) 3.98 2.18 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 71 and name HG2* )) ( (resid 76 and name HB* )) 3.70 1.90 0.56 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HN )) ( (resid 72 and name HB* )) 3.27 1.47 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 72 and name HB* )) ( (resid 73 and name HN )) 3.69 1.89 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HB* )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HG* )) 3.40 1.60 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HN )) ( (resid 73 and name HD* )) 4.56 2.76 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HA )) ( (resid 73 and name HD* )) 3.88 2.08 0.58 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HB* )) ( (resid 73 and name HD* )) 2.79 0.99 0.42 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HB* )) ( (resid 73 and name HE* )) 3.47 1.67 0.52 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HB* )) ( (resid 74 and name HN )) 3.24 1.44 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HG* )) ( (resid 73 and name HD* )) 2.28 0.48 0.34 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HG* )) ( (resid 73 and name HE* )) 2.73 0.93 0.41 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HG* )) ( (resid 74 and name HN )) 4.66 2.86 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 73 and name HD* )) ( (resid 73 and name HE* )) 2.33 0.53 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HN )) ( (resid 74 and name HB* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB* )) ( (resid 74 and name HD2* )) 3.24 1.44 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 74 and name HB* )) ( (resid 76 and name HE* )) 4.94 3.14 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HN )) ( (resid 76 and name HB* )) 3.35 1.55 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 76 and name HB* )) ( (resid 77 and name HN )) 3.71 1.91 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HN )) ( (resid 77 and name HB* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HN )) ( (resid 77 and name HG* )) 5.17 3.37 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HA )) ( (resid 77 and name HD* )) 3.73 1.93 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HA )) ( (resid 77 and name HE* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HB* )) ( (resid 77 and name HE* )) 5.04 3.24 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HB* )) ( (resid 78 and name HN )) 4.44 2.64 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HB* )) ( (resid 79 and name HE* )) 4.12 2.32 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG* )) ( (resid 77 and name HE* )) 3.28 1.48 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG* )) ( (resid 78 and name HN )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG* )) ( (resid 79 and name HE* )) 4.62 2.82 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG* )) ( (resid 127 and name HD1* )) 4.05 2.25 0.61 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HG* )) ( (resid 127 and name HD2* )) 4.97 3.17 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD* )) ( (resid 78 and name HN )) 3.85 2.05 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HD* )) ( (resid 127 and name HD2* )) 4.96 3.16 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE* )) ( (resid 79 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE* )) ( (resid 79 and name HE* )) 4.38 2.58 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE* )) ( (resid 79 and name HZ )) 4.50 2.70 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE* )) ( (resid 127 and name HD1* )) 4.45 2.65 0.67 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 77 and name HE* )) ( (resid 127 and name HD2* )) 5.42 3.62 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HB )) ( (resid 102 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 78 and name HG1* )) ( (resid 102 and name HB* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HA )) ( (resid 103 and name HB* )) 4.16 2.36 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HB* )) ( (resid 120 and name HA )) 5.23 3.43 0.78 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HB* )) ( (resid 120 and name HD* )) 3.92 2.12 0.59 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HB* )) ( (resid 120 and name HE* )) 4.64 2.84 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HD* )) ( (resid 103 and name HB* )) 4.43 2.63 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 79 and name HE* )) ( (resid 103 and name HB* )) 5.16 3.36 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HN )) ( (resid 103 and name HB* )) 5.64 3.84 0.85 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD1* )) ( (resid 102 and name HB* )) 5.08 3.28 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 80 and name HD2* )) ( (resid 102 and name HB* )) 4.71 2.91 0.71 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 105 and name HB* )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HA )) ( (resid 105 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 105 and name HB* )) 3.11 1.31 0.47 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 105 and name HG* )) 4.41 2.61 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD1* )) ( (resid 116 and name HG1* )) 4.33 2.53 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 81 and name HD2* )) ( (resid 105 and name HB* )) 4.42 2.62 0.66 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 84 and name HB* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HB1 )) ( (resid 106 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 94 and name HG* )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 82 and name HD1* )) ( (resid 106 and name HG* )) 5.06 3.26 0.76 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HN )) ( (resid 83 and name HG* )) 4.26 2.46 0.64 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 84 and name HN )) 3.73 1.93 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 107 and name HG1* )) 3.04 1.24 0.46 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 107 and name HG2* )) 3.81 2.01 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 108 and name HA )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 109 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 83 and name HG* )) ( (resid 113 and name HB* )) 5.13 3.33 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.88 2.08 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 86 and name HN )) 5.26 3.46 0.79 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 90 and name HB* )) 5.38 3.58 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 90 and name HG )) 4.74 2.94 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 90 and name HD1* )) 3.57 1.77 0.54 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 90 and name HD2* )) 3.65 1.85 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 84 and name HB* )) ( (resid 108 and name HG2* )) 5.85 4.05 0.88 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HN )) ( (resid 85 and name HG* )) 4.51 2.71 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HA )) ( (resid 85 and name HG* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HB* )) ( (resid 85 and name HE* )) 4.10 2.30 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HB* )) ( (resid 86 and name HN )) 3.39 1.59 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HB* )) ( (resid 86 and name HB2 )) 5.38 3.58 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HG* )) ( (resid 85 and name HE* )) 3.02 1.22 0.45 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 85 and name HG* )) ( (resid 86 and name HN )) 5.27 3.47 0.79 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB2 )) ( (resid 89 and name HB* )) 5.75 3.95 0.86 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB2 )) ( (resid 89 and name HG* )) 4.96 3.16 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 86 and name HB1 )) ( (resid 89 and name HB* )) 4.63 2.83 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HN )) ( (resid 87 and name HG* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HA )) ( (resid 87 and name HG* )) 2.99 1.19 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB2 )) ( (resid 87 and name HG* )) 2.41 0.61 0.36 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 87 and name HG* )) 2.47 0.67 0.37 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HB1 )) ( (resid 106 and name HD* )) 5.04 3.24 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HG* )) ( (resid 88 and name HN )) 4.14 2.34 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HG* )) ( (resid 88 and name HB2 )) 5.88 4.08 0.88 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HG* )) ( (resid 90 and name HD2* )) 3.87 2.07 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 87 and name HG* )) ( (resid 108 and name HG2* )) 4.21 2.41 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HA )) ( (resid 91 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB1 )) ( (resid 89 and name HB* )) 5.34 3.54 0.80 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 88 and name HB1 )) ( (resid 89 and name HG* )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 89 and name HB* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 89 and name HG* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HN )) ( (resid 90 and name HB* )) 5.95 4.15 0.89 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HA )) ( (resid 89 and name HG* )) 3.58 1.78 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HB* )) ( (resid 89 and name HG* )) 2.28 0.48 0.34 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HB* )) ( (resid 90 and name HN )) 4.10 2.30 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 89 and name HG* )) ( (resid 90 and name HN )) 4.19 2.39 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HN )) ( (resid 90 and name HB* )) 3.51 1.71 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB* )) ( (resid 90 and name HD1* )) 3.01 1.21 0.45 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB* )) ( (resid 90 and name HD2* )) 2.85 1.05 0.43 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HB* )) ( (resid 91 and name HN )) 3.40 1.60 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 91 and name HG* )) 5.57 3.77 0.84 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HD* )) 5.39 3.59 0.81 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 94 and name HE* )) 4.60 2.80 0.69 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 106 and name HG* )) 3.54 1.74 0.53 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD1* )) ( (resid 106 and name HE* )) 4.24 2.44 0.64 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 94 and name HE* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HD* )) 3.97 2.17 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 90 and name HD2* )) ( (resid 106 and name HE* )) 3.97 2.17 0.60 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 91 and name HG* )) 3.91 2.11 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HN )) ( (resid 106 and name HE* )) 5.82 4.02 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 91 and name HG* )) 3.01 1.21 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HG* )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HD* )) 5.19 3.39 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HA )) ( (resid 94 and name HE* )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HB2 )) ( (resid 91 and name HG* )) 2.55 0.75 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HB1 )) ( (resid 106 and name HE* )) 5.85 4.05 0.88 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HG* )) ( (resid 92 and name HN )) 4.92 3.12 0.74 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HG* )) ( (resid 95 and name HG* )) 4.54 2.74 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 91 and name HG* )) ( (resid 95 and name HD* )) 5.34 3.54 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 92 and name HG* )) 3.55 1.75 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HB* )) 4.33 2.53 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HG* )) 3.57 1.77 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HA )) ( (resid 95 and name HD* )) 4.70 2.90 0.70 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HB2 )) ( (resid 92 and name HG* )) 2.48 0.68 0.37 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HB1 )) ( (resid 92 and name HG* )) 2.52 0.72 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 92 and name HG* )) ( (resid 93 and name HN )) 4.38 2.58 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HB* )) 3.52 1.72 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HG* )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HA )) ( (resid 96 and name HD* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HD* )) ( (resid 96 and name HD* )) 4.98 3.18 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 93 and name HE* )) ( (resid 97 and name HG1* )) 4.58 2.78 0.69 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HN )) ( (resid 95 and name HG* )) 4.71 2.91 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 94 and name HD* )) 4.82 3.02 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HA )) ( (resid 97 and name HG1* )) 5.02 3.22 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB2 )) ( (resid 94 and name HD* )) 3.65 1.85 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB2 )) ( (resid 94 and name HE* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HB1 )) ( (resid 94 and name HE* )) 4.07 2.27 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG* )) ( (resid 94 and name HE* )) 3.04 1.24 0.46 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG* )) ( (resid 97 and name HD1* )) 5.61 3.81 0.84 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG* )) ( (resid 104 and name HG1* )) 3.38 1.58 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HG* )) ( (resid 104 and name HG2* )) 3.55 1.75 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HD* )) ( (resid 95 and name HN )) 5.05 3.25 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HE* )) ( (resid 104 and name HB )) 5.40 3.60 0.81 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HE* )) ( (resid 104 and name HG1* )) 4.71 2.91 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 94 and name HE* )) ( (resid 104 and name HG2* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HB* )) 2.92 1.12 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HG* )) 2.93 1.13 0.44 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HN )) ( (resid 95 and name HD* )) 5.00 3.20 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HA )) ( (resid 95 and name HD* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HB* )) ( (resid 95 and name HG* )) 2.21 0.41 0.33 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HB* )) ( (resid 96 and name HN )) 3.52 1.72 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 95 and name HG* )) ( (resid 96 and name HN )) 4.16 2.36 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HB* )) 2.99 1.19 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HN )) ( (resid 96 and name HD* )) 4.98 3.18 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 96 and name HB* )) 2.57 0.77 0.39 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 96 and name HG* )) 3.20 1.40 0.48 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HA )) ( (resid 96 and name HD* )) 3.61 1.81 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB* )) ( (resid 96 and name HD* )) 3.00 1.20 0.45 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB* )) ( (resid 96 and name HE* )) 4.78 2.98 0.72 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB* )) ( (resid 97 and name HN )) 2.92 1.12 0.44 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HB* )) ( (resid 97 and name HD1* )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HG* )) ( (resid 96 and name HD* )) 2.22 0.42 0.33 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HG* )) ( (resid 96 and name HE* )) 3.31 1.51 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 96 and name HD* )) ( (resid 97 and name HN )) 5.28 3.48 0.79 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 97 and name HG1* )) 3.26 1.46 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 98 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HN )) ( (resid 100 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 97 and name HG1* )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HB* )) 4.35 2.55 0.65 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HG* )) 5.01 3.21 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HA )) ( (resid 100 and name HE* )) 4.55 2.75 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 97 and name HG1* )) 3.07 1.27 0.46 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 100 and name HG* )) 5.44 3.64 0.82 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG2* )) ( (resid 102 and name HB* )) 3.61 1.81 0.54 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HG1* )) ( (resid 98 and name HN )) 4.68 2.88 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 100 and name HG* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 100 and name HE* )) 5.55 3.75 0.83 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 97 and name HD1* )) ( (resid 102 and name HB* )) 6.00 4.20 0.90 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HA )) ( (resid 98 and name HG* )) 3.30 1.50 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HG* )) ( (resid 99 and name HN )) 4.86 3.06 0.73 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HG* )) ( (resid 104 and name HG1* )) 4.76 2.96 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 98 and name HG* )) ( (resid 104 and name HG2* )) 5.02 3.22 0.75 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HN )) ( (resid 99 and name HB* )) 3.34 1.54 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HN )) ( (resid 100 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 99 and name HB* )) ( (resid 100 and name HN )) 3.69 1.89 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HB* )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HN )) ( (resid 100 and name HG* )) 4.01 2.21 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HA )) ( (resid 100 and name HG* )) 3.44 1.64 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB* )) ( (resid 100 and name HG* )) 2.31 0.51 0.35 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB* )) ( (resid 101 and name HN )) 3.97 2.17 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HB* )) ( (resid 102 and name HD* )) 3.48 1.68 0.52 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HG* )) ( (resid 101 and name HN )) 5.13 3.33 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 100 and name HG* )) ( (resid 102 and name HE* )) 4.55 2.75 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HB* )) ( (resid 103 and name HN )) 3.85 2.05 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 102 and name HB* )) ( (resid 104 and name HG2* )) 5.20 3.40 0.78 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HN )) ( (resid 103 and name HG* )) 5.24 3.44 0.79 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HA )) ( (resid 103 and name HG* )) 3.72 1.92 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB* )) ( (resid 103 and name HG* )) 2.28 0.48 0.34 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB* )) ( (resid 104 and name HN )) 4.13 2.33 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB* )) ( (resid 120 and name HD* )) 5.48 3.68 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HB* )) ( (resid 120 and name HZ )) 5.93 4.13 0.89 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HG* )) ( (resid 104 and name HN )) 4.01 2.21 0.60 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 103 and name HG* )) ( (resid 120 and name HE* )) 4.76 2.96 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 105 and name HB* )) 3.39 1.59 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 105 and name HG* )) 4.37 2.57 0.66 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HN )) ( (resid 105 and name HD* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HA )) ( (resid 105 and name HD* )) 3.47 1.67 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 105 and name HG* )) 2.37 0.57 0.36 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 105 and name HD* )) 3.25 1.45 0.49 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 105 and name HE )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 106 and name HN )) 3.85 2.05 0.58 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 116 and name HG2* )) 4.19 2.39 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 116 and name HD1* )) 5.31 3.51 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 120 and name HE* )) 3.82 2.02 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HB* )) ( (resid 120 and name HZ )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG* )) ( (resid 106 and name HN )) 4.17 2.37 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG* )) ( (resid 116 and name HD1* )) 3.73 1.93 0.56 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG* )) ( (resid 120 and name HE* )) 4.11 2.31 0.62 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HG* )) ( (resid 120 and name HZ )) 3.65 1.85 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD* )) ( (resid 116 and name HD1* )) 4.71 2.91 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD* )) ( (resid 120 and name HE* )) 5.48 3.68 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 105 and name HD* )) ( (resid 120 and name HZ )) 5.12 3.32 0.77 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HG* )) 3.54 1.74 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HD* )) 5.22 3.42 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HN )) ( (resid 106 and name HE* )) 5.43 3.63 0.81 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 106 and name HG* )) 3.71 1.91 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HA )) ( (resid 106 and name HD* )) 4.89 3.09 0.73 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB2 )) ( (resid 106 and name HD* )) 3.70 1.90 0.56 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB2 )) ( (resid 106 and name HE* )) 3.07 1.27 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB1 )) ( (resid 106 and name HD* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HB1 )) ( (resid 106 and name HE* )) 3.42 1.62 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HG* )) ( (resid 106 and name HE* )) 3.31 1.51 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HG* )) ( (resid 107 and name HN )) 4.39 2.59 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 106 and name HG* )) ( (resid 107 and name HG1* )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HB )) ( (resid 116 and name HG1* )) 4.72 2.92 0.71 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 107 and name HG2* )) ( (resid 112 and name HG* )) 3.77 1.97 0.57 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB2 )) ( (resid 112 and name HG* )) 4.50 2.70 0.68 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 109 and name HB1 )) ( (resid 112 and name HG* )) 5.45 3.65 0.82 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 110 and name HB* )) 3.12 1.32 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HN )) ( (resid 111 and name HB* )) 5.56 3.76 0.83 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB* )) ( (resid 111 and name HN )) 3.68 1.88 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB* )) ( (resid 111 and name HA )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 110 and name HB* )) ( (resid 113 and name HB* )) 4.66 2.86 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HB* )) 3.04 1.24 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HN )) ( (resid 111 and name HG* )) 3.56 1.76 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HA )) ( (resid 111 and name HG* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB* )) ( (resid 111 and name HG* )) 2.28 0.48 0.34 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB* )) ( (resid 112 and name HN )) 3.49 1.69 0.52 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB* )) ( (resid 114 and name HB2 )) 5.99 4.19 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HB* )) ( (resid 114 and name HD1* )) 5.46 3.66 0.82 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 111 and name HG* )) ( (resid 112 and name HN )) 4.55 2.75 0.68 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HN )) ( (resid 112 and name HG* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 112 and name HG* )) 3.31 1.51 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HB* )) 3.59 1.79 0.54 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HG* )) 4.15 2.35 0.62 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HA )) ( (resid 115 and name HD* )) 4.00 2.20 0.60 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB2 )) ( (resid 112 and name HG* )) 2.62 0.82 0.39 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HB1 )) ( (resid 112 and name HG* )) 2.55 0.75 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG* )) ( (resid 113 and name HN )) 4.76 2.96 0.71 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG* )) ( (resid 113 and name HB* )) 5.89 4.09 0.88 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG* )) ( (resid 116 and name HG1* )) 5.22 3.42 0.78 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 112 and name HG* )) ( (resid 116 and name HD1* )) 4.41 2.61 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HN )) ( (resid 116 and name HG1* )) 5.06 3.26 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 113 and name HA )) ( (resid 116 and name HG1* )) 5.78 3.98 0.87 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 114 and name HN )) ( (resid 115 and name HB* )) 4.99 3.19 0.75 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HB* )) 2.84 1.04 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HG* )) 3.32 1.52 0.50 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HN )) ( (resid 115 and name HD* )) 4.44 2.64 0.67 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 115 and name HG* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 115 and name HD* )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 115 and name HE* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HB* )) 3.16 1.36 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HG* )) 5.23 3.43 0.78 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HA )) ( (resid 118 and name HD* )) 3.94 2.14 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HB* )) ( (resid 116 and name HN )) 3.68 1.88 0.55 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HB* )) ( (resid 116 and name HB )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HB* )) ( (resid 116 and name HD1* )) 4.69 2.89 0.70 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG* )) ( (resid 115 and name HE* )) 3.19 1.39 0.48 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG* )) ( (resid 116 and name HN )) 3.81 2.01 0.57 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 115 and name HG* )) ( (resid 116 and name HG1* )) 5.05 3.25 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HN )) ( (resid 119 and name HG* )) 4.90 3.10 0.74 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 116 and name HG1* )) 3.68 1.88 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HA )) ( (resid 119 and name HG* )) 4.80 3.00 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HB )) ( (resid 116 and name HG1* )) 2.40 0.60 0.36 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG2* )) ( (resid 119 and name HG* )) 4.67 2.87 0.70 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HG1* )) ( (resid 117 and name HN )) 5.30 3.50 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 116 and name HD1* )) ( (resid 119 and name HG* )) 4.98 3.18 0.75 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HN )) ( (resid 118 and name HG* )) 4.58 2.78 0.69 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 117 and name HG1* )) ( (resid 121 and name HG* )) 4.34 2.54 0.65 SELRPN: 3 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HB* )) 3.10 1.30 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HN )) ( (resid 118 and name HG* )) 3.24 1.44 0.49 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 118 and name HG* )) 3.43 1.63 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 118 and name HD* )) 5.09 3.29 0.76 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HB* )) 3.79 1.99 0.57 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HA )) ( (resid 121 and name HG* )) 6.00 4.20 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HB* )) ( (resid 118 and name HD* )) 3.22 1.42 0.48 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HB* )) ( (resid 118 and name HE )) 5.65 3.85 0.85 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HB* )) ( (resid 119 and name HN )) 3.52 1.72 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 118 and name HG* )) ( (resid 119 and name HN )) 4.42 2.62 0.66 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HN )) ( (resid 119 and name HG* )) 3.06 1.26 0.46 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 119 and name HG* )) 3.14 1.34 0.47 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HA )) ( (resid 122 and name HG* )) 4.77 2.97 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB2 )) ( (resid 119 and name HG* )) 2.39 0.59 0.36 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HB1 )) ( (resid 123 and name HE* )) 4.06 2.26 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HG* )) ( (resid 120 and name HN )) 4.29 2.49 0.64 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name HG* )) ( (resid 123 and name HE* )) 5.34 3.54 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HB* )) 3.37 1.57 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HN )) ( (resid 121 and name HG* )) 3.41 1.61 0.51 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HA )) ( (resid 121 and name HG* )) 3.50 1.70 0.53 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB* )) ( (resid 121 and name HE* )) 3.18 1.38 0.48 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HB* )) ( (resid 122 and name HN )) 3.56 1.76 0.53 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HG* )) ( (resid 121 and name HE* )) 3.35 1.55 0.50 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 3 atoms have been selected out of 5539 NOE> assign ((resid 121 and name HG* )) ( (resid 122 and name HN )) 6.00 4.20 0.90 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HN )) ( (resid 122 and name HG* )) 4.05 2.25 0.61 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HA )) ( (resid 122 and name HG* )) 3.48 1.68 0.52 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HB1 )) ( (resid 122 and name HG* )) 2.55 0.75 0.38 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HG* )) ( (resid 123 and name HN )) 4.21 2.41 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 122 and name HG* )) ( (resid 123 and name HA )) 4.19 2.39 0.63 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HB1 )) ( (resid 123 and name HE* )) 4.81 3.01 0.72 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 123 and name HG2 )) ( (resid 123 and name HE* )) 2.97 1.17 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 125 and name HA2 )) ( (resid 128 and name HB* )) 4.23 2.43 0.63 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HN )) ( (resid 126 and name HB* )) 2.97 1.17 0.45 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HN )) ( (resid 128 and name HB* )) 5.99 4.19 0.90 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HB* )) ( (resid 127 and name HN )) 3.38 1.58 0.51 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HB* )) ( (resid 127 and name HA )) 5.06 3.26 0.76 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 126 and name HB* )) ( (resid 128 and name HN )) 5.31 3.51 0.80 SELRPN: 2 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HB* )) 2.88 1.08 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HN )) ( (resid 128 and name HG* )) 3.96 2.16 0.59 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> assign ((resid 128 and name HA )) ( (resid 128 and name HG* )) 3.64 1.84 0.55 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 2 atoms have been selected out of 5539 NOE> end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveMetalNoe = "yes" ) then {* -- load only if present -- *} NEXTCD: condition evaluated as false CNSsolve> noe class metal @@$metalnoe_rstrs end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveHbond = "yes" ) then {* -- load only if present -- *} NEXTCD: condition evaluated as true CNSsolve> noe class hbond @@$hbn_rstrs end ASSFIL: file or36_hbond.tbl opened. NOE> assign ((resid 6 and name HN )) ( (resid 79 and name O )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 6 and name N )) ( (resid 79 and name O )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name HN )) ( (resid 81 and name O )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 8 and name N )) ( (resid 81 and name O )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name O )) ( (resid 17 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 13 and name O )) ( (resid 17 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name O )) ( (resid 18 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 14 and name O )) ( (resid 18 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name O )) ( (resid 19 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 15 and name O )) ( (resid 19 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name O )) ( (resid 21 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 17 and name O )) ( (resid 21 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name O )) ( (resid 22 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 18 and name O )) ( (resid 22 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name HN )) ( (resid 55 and name O )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name N )) ( (resid 55 and name O )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name HN )) ( (resid 57 and name O )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 32 and name N )) ( (resid 57 and name O )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name O )) ( (resid 38 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 34 and name O )) ( (resid 38 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name O )) ( (resid 39 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 35 and name O )) ( (resid 39 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name O )) ( (resid 41 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 37 and name O )) ( (resid 41 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name O )) ( (resid 57 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 30 and name O )) ( (resid 57 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name O )) ( (resid 65 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 61 and name O )) ( (resid 65 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name O )) ( (resid 66 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 62 and name O )) ( (resid 66 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name O )) ( (resid 67 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 63 and name O )) ( (resid 67 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name O )) ( (resid 68 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 64 and name O )) ( (resid 68 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name O )) ( (resid 69 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 65 and name O )) ( (resid 69 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name O )) ( (resid 70 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 66 and name O )) ( (resid 70 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name O )) ( (resid 71 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 67 and name O )) ( (resid 71 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name O )) ( (resid 75 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 71 and name O )) ( (resid 75 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name O )) ( (resid 94 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 90 and name O )) ( (resid 94 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name O )) ( (resid 95 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 91 and name O )) ( (resid 95 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name O )) ( (resid 98 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 94 and name O )) ( (resid 98 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name O )) ( (resid 113 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 109 and name O )) ( (resid 113 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name O )) ( (resid 116 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 112 and name O )) ( (resid 116 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name O )) ( (resid 121 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 117 and name O )) ( (resid 121 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name O )) ( (resid 123 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 119 and name O )) ( (resid 123 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name O )) ( (resid 124 and name HN )) 1.90 0.10 0.28 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> assign ((resid 120 and name O )) ( (resid 124 and name N )) 2.85 0.15 0.43 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 NOE> 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 ( $HaveDih = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> restraints dihedral {* -- Read dihedral constraints -- *} DIHEDRAL> reset DIHEDRAL> nassign = 2000 RSTDIH: allocating space for 2000 assignments. DIHEDRAL> @@$dih_rstrs ASSFIL: file or36_dihe.tbl opened. DIHEDRAL>! DIHEDRAL>! ACO file produced by PDBStat DIHEDRAL>! Version: 5.4-exp Compiled 2011-04-01 on (troberto.site) DIHEDRAL>! DIHEDRAL> assign (resid 2 and name C ) (resid 3 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 3 and name CA ) (resid 3 and name C ) 1.0 -115.75 20.25 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 3 and name C ) (resid 4 and name N ) 1.0 130.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 4 and name CA ) (resid 4 and name C ) 1.0 -116.80 25.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 4 and name C ) (resid 5 and name N ) 1.0 132.05 21.15 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 5 and name CA ) (resid 5 and name C ) 1.0 -108.10 27.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 5 and name C ) (resid 6 and name N ) 1.0 124.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 6 and name CA ) (resid 6 and name C ) 1.0 -110.70 23.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 6 and name C ) (resid 7 and name N ) 1.0 135.85 23.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 7 and name CA ) (resid 7 and name C ) 1.0 -125.85 24.35 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 7 and name C ) (resid 8 and name N ) 1.0 140.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 8 and name CA ) (resid 8 and name C ) 1.0 -125.80 23.80 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 8 and name C ) (resid 9 and name N ) 1.0 135.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 9 and name CA ) (resid 9 and name C ) 1.0 -100.50 22.10 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 9 and name C ) (resid 10 and name N ) 1.0 120.05 23.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 12 and name CA ) (resid 12 and name C ) 1.0 -59.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 12 and name C ) (resid 13 and name N ) 1.0 -35.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 13 and name CA ) (resid 13 and name C ) 1.0 -65.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 13 and name C ) (resid 14 and name N ) 1.0 -39.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 14 and name CA ) (resid 14 and name C ) 1.0 -63.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 14 and name C ) (resid 15 and name N ) 1.0 -45.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 15 and name CA ) (resid 15 and name C ) 1.0 -62.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 15 and name C ) (resid 16 and name N ) 1.0 -47.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 16 and name CA ) (resid 16 and name C ) 1.0 -59.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 16 and name C ) (resid 17 and name N ) 1.0 -39.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 17 and name CA ) (resid 17 and name C ) 1.0 -62.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 17 and name C ) (resid 18 and name N ) 1.0 -43.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 18 and name CA ) (resid 18 and name C ) 1.0 -64.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 18 and name C ) (resid 19 and name N ) 1.0 -46.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 19 and name CA ) (resid 19 and name C ) 1.0 -57.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 19 and name C ) (resid 20 and name N ) 1.0 -47.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 20 and name CA ) (resid 20 and name C ) 1.0 -61.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 20 and name C ) (resid 21 and name N ) 1.0 -36.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 21 and name CA ) (resid 21 and name C ) 1.0 -63.65 22.55 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 21 and name C ) (resid 22 and name N ) 1.0 -33.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 22 and name CA ) (resid 22 and name C ) 1.0 -86.85 30.85 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 22 and name C ) (resid 23 and name N ) 1.0 -6.60 37.70 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 28 and name CA ) (resid 28 and name C ) 1.0 -97.50 37.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 28 and name C ) (resid 29 and name N ) 1.0 134.90 35.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 29 and name CA ) (resid 29 and name C ) 1.0 -100.25 28.15 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 29 and name C ) (resid 30 and name N ) 1.0 120.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 30 and name CA ) (resid 30 and name C ) 1.0 -108.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 30 and name C ) (resid 31 and name N ) 1.0 136.40 24.10 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 31 and name CA ) (resid 31 and name C ) 1.0 -107.00 34.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 31 and name C ) (resid 32 and name N ) 1.0 139.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 32 and name CA ) (resid 32 and name C ) 1.0 -109.30 67.30 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 32 and name C ) (resid 33 and name N ) 1.0 142.90 24.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 35 and name CA ) (resid 35 and name C ) 1.0 -59.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 35 and name C ) (resid 36 and name N ) 1.0 -36.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 36 and name CA ) (resid 36 and name C ) 1.0 -66.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 36 and name C ) (resid 37 and name N ) 1.0 -42.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 37 and name CA ) (resid 37 and name C ) 1.0 -64.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 37 and name C ) (resid 38 and name N ) 1.0 -43.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 38 and name CA ) (resid 38 and name C ) 1.0 -62.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 38 and name C ) (resid 39 and name N ) 1.0 -40.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 39 and name CA ) (resid 39 and name C ) 1.0 -61.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 39 and name C ) (resid 40 and name N ) 1.0 -45.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 40 and name CA ) (resid 40 and name C ) 1.0 -64.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 40 and name C ) (resid 41 and name N ) 1.0 -44.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 41 and name CA ) (resid 41 and name C ) 1.0 -64.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 41 and name C ) (resid 42 and name N ) 1.0 -39.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 42 and name CA ) (resid 42 and name C ) 1.0 -67.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 42 and name C ) (resid 43 and name N ) 1.0 -36.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 43 and name CA ) (resid 43 and name C ) 1.0 -62.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 43 and name C ) (resid 44 and name N ) 1.0 -40.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 44 and name CA ) (resid 44 and name C ) 1.0 -61.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 44 and name C ) (resid 45 and name N ) 1.0 -38.60 25.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 45 and name CA ) (resid 45 and name C ) 1.0 -64.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 45 and name C ) (resid 46 and name N ) 1.0 -38.20 22.30 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 46 and name CA ) (resid 46 and name C ) 1.0 -71.65 40.95 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 46 and name C ) (resid 47 and name N ) 1.0 -33.60 30.60 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 47 and name CA ) (resid 47 and name C ) 1.0 -86.35 31.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 47 and name C ) (resid 48 and name N ) 1.0 -18.60 37.80 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 54 and name CA ) (resid 54 and name C ) 1.0 -116.05 26.85 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 54 and name C ) (resid 55 and name N ) 1.0 136.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 55 and name CA ) (resid 55 and name C ) 1.0 -107.70 29.70 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 55 and name C ) (resid 56 and name N ) 1.0 125.90 23.70 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 56 and name CA ) (resid 56 and name C ) 1.0 -111.90 20.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 56 and name C ) (resid 57 and name N ) 1.0 132.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 57 and name CA ) (resid 57 and name C ) 1.0 -126.90 46.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 57 and name C ) (resid 58 and name N ) 1.0 136.55 53.65 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 58 and name CA ) (resid 58 and name C ) 1.0 -132.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 58 and name C ) (resid 59 and name N ) 1.0 147.40 28.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 61 and name CA ) (resid 61 and name C ) 1.0 -58.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 61 and name C ) (resid 62 and name N ) 1.0 -34.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 62 and name CA ) (resid 62 and name C ) 1.0 -63.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 62 and name C ) (resid 63 and name N ) 1.0 -40.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 63 and name CA ) (resid 63 and name C ) 1.0 -68.80 31.30 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 63 and name C ) (resid 64 and name N ) 1.0 -31.70 35.90 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 64 and name CA ) (resid 64 and name C ) 1.0 -65.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 64 and name C ) (resid 65 and name N ) 1.0 -38.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 65 and name CA ) (resid 65 and name C ) 1.0 -63.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 65 and name C ) (resid 66 and name N ) 1.0 -41.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 66 and name CA ) (resid 66 and name C ) 1.0 -67.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 66 and name C ) (resid 67 and name N ) 1.0 -40.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 67 and name CA ) (resid 67 and name C ) 1.0 -62.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 67 and name C ) (resid 68 and name N ) 1.0 -43.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 68 and name CA ) (resid 68 and name C ) 1.0 -63.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 68 and name C ) (resid 69 and name N ) 1.0 -42.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 69 and name CA ) (resid 69 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 69 and name C ) (resid 70 and name N ) 1.0 -43.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 70 and name CA ) (resid 70 and name C ) 1.0 -65.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 70 and name C ) (resid 71 and name N ) 1.0 -43.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 71 and name CA ) (resid 71 and name C ) 1.0 -70.60 22.10 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 71 and name C ) (resid 72 and name N ) 1.0 -37.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 72 and name CA ) (resid 72 and name C ) 1.0 -66.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 72 and name C ) (resid 73 and name N ) 1.0 -42.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 73 and name CA ) (resid 73 and name C ) 1.0 -68.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 73 and name C ) (resid 74 and name N ) 1.0 -24.95 22.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 77 and name CA ) (resid 77 and name C ) 1.0 -95.90 32.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 77 and name C ) (resid 78 and name N ) 1.0 121.70 26.60 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 78 and name CA ) (resid 78 and name C ) 1.0 -118.85 28.15 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 78 and name C ) (resid 79 and name N ) 1.0 132.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 79 and name CA ) (resid 79 and name C ) 1.0 -112.10 33.20 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 79 and name C ) (resid 80 and name N ) 1.0 138.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 80 and name CA ) (resid 80 and name C ) 1.0 -117.10 34.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 80 and name C ) (resid 81 and name N ) 1.0 125.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 81 and name CA ) (resid 81 and name C ) 1.0 -120.65 24.85 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 81 and name C ) (resid 82 and name N ) 1.0 134.65 21.55 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 82 and name CA ) (resid 82 and name C ) 1.0 -114.90 46.80 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 82 and name C ) (resid 83 and name N ) 1.0 135.60 21.60 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 83 and name CA ) (resid 83 and name C ) 1.0 -111.35 32.35 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 83 and name C ) (resid 84 and name N ) 1.0 133.35 27.25 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 87 and name CA ) (resid 87 and name C ) 1.0 -66.65 40.45 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 87 and name C ) (resid 88 and name N ) 1.0 -25.25 35.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 88 and name CA ) (resid 88 and name C ) 1.0 -66.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 88 and name C ) (resid 89 and name N ) 1.0 -38.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 89 and name CA ) (resid 89 and name C ) 1.0 -66.50 21.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 89 and name C ) (resid 90 and name N ) 1.0 -37.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 90 and name CA ) (resid 90 and name C ) 1.0 -68.45 33.05 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 90 and name C ) (resid 91 and name N ) 1.0 -36.80 35.10 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 91 and name CA ) (resid 91 and name C ) 1.0 -65.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 91 and name C ) (resid 92 and name N ) 1.0 -38.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 92 and name CA ) (resid 92 and name C ) 1.0 -63.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 92 and name C ) (resid 93 and name N ) 1.0 -41.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 93 and name CA ) (resid 93 and name C ) 1.0 -67.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 93 and name C ) (resid 94 and name N ) 1.0 -41.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 94 and name CA ) (resid 94 and name C ) 1.0 -59.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 94 and name C ) (resid 95 and name N ) 1.0 -45.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 95 and name CA ) (resid 95 and name C ) 1.0 -62.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 95 and name C ) (resid 96 and name N ) 1.0 -44.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 96 and name CA ) (resid 96 and name C ) 1.0 -63.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 96 and name C ) (resid 97 and name N ) 1.0 -39.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 97 and name CA ) (resid 97 and name C ) 1.0 -70.60 25.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 97 and name C ) (resid 98 and name N ) 1.0 -37.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 98 and name CA ) (resid 98 and name C ) 1.0 -66.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 98 and name C ) (resid 99 and name N ) 1.0 -40.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 99 and name CA ) (resid 99 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 99 and name C ) (resid 100 and name N ) 1.0 -40.20 23.50 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 103 and name CA ) (resid 103 and name C ) 1.0 -95.65 30.15 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 103 and name C ) (resid 104 and name N ) 1.0 118.95 23.85 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 104 and name CA ) (resid 104 and name C ) 1.0 -115.55 21.55 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 104 and name C ) (resid 105 and name N ) 1.0 137.05 26.35 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 105 and name CA ) (resid 105 and name C ) 1.0 -126.40 35.30 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 105 and name C ) (resid 106 and name N ) 1.0 144.60 34.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 106 and name CA ) (resid 106 and name C ) 1.0 -120.60 22.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 106 and name C ) (resid 107 and name N ) 1.0 147.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 107 and name CA ) (resid 107 and name C ) 1.0 -131.70 40.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 107 and name C ) (resid 108 and name N ) 1.0 153.00 31.90 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 110 and name CA ) (resid 110 and name C ) 1.0 -60.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 110 and name C ) (resid 111 and name N ) 1.0 -37.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 111 and name CA ) (resid 111 and name C ) 1.0 -67.20 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 111 and name C ) (resid 112 and name N ) 1.0 -39.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 112 and name CA ) (resid 112 and name C ) 1.0 -64.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 112 and name C ) (resid 113 and name N ) 1.0 -44.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 113 and name CA ) (resid 113 and name C ) 1.0 -61.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 113 and name C ) (resid 114 and name N ) 1.0 -39.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 114 and name CA ) (resid 114 and name C ) 1.0 -66.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 114 and name C ) (resid 115 and name N ) 1.0 -38.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 115 and name CA ) (resid 115 and name C ) 1.0 -62.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 115 and name C ) (resid 116 and name N ) 1.0 -45.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 116 and name CA ) (resid 116 and name C ) 1.0 -63.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 116 and name C ) (resid 117 and name N ) 1.0 -47.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 117 and name CA ) (resid 117 and name C ) 1.0 -63.00 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 117 and name C ) (resid 118 and name N ) 1.0 -47.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 118 and name CA ) (resid 118 and name C ) 1.0 -60.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 118 and name C ) (resid 119 and name N ) 1.0 -40.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 119 and name CA ) (resid 119 and name C ) 1.0 -62.60 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 119 and name C ) (resid 120 and name N ) 1.0 -41.20 24.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 120 and name CA ) (resid 120 and name C ) 1.0 -68.80 24.10 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 120 and name C ) (resid 121 and name N ) 1.0 -35.25 27.75 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 121 and name CA ) (resid 121 and name C ) 1.0 -63.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 121 and name C ) (resid 122 and name N ) 1.0 -40.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 122 and name CA ) (resid 122 and name C ) 1.0 -62.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 122 and name C ) (resid 123 and name N ) 1.0 -42.70 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 123 and name CA ) (resid 123 and name C ) 1.0 -66.50 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 123 and name C ) (resid 124 and name N ) 1.0 -38.15 20.15 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 124 and name CA ) (resid 124 and name C ) 1.0 -65.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 124 and name C ) (resid 125 and name N ) 1.0 -30.90 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 125 and name CA ) (resid 125 and name C ) 1.0 -63.30 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 125 and name C ) (resid 126 and name N ) 1.0 -37.75 20.05 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 126 and name CA ) (resid 126 and name C ) 1.0 -63.40 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 126 and name C ) (resid 127 and name N ) 1.0 -38.10 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 127 and name CA ) (resid 127 and name C ) 1.0 -63.80 20.00 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 127 and name C ) (resid 128 and name N ) 1.0 -39.55 47.45 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 128 and name CA ) (resid 128 and name C ) 1.0 -77.30 39.60 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 SELRPN> (resid 128 and name C ) (resid 129 and name N ) 1.0 -31.10 33.60 2 SELRPN: 1 atoms have been selected out of 5539 SELRPN: 1 atoms have been selected out of 5539 DIHEDRAL> end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then {* -- Read RDCs constraints -- *} NEXTCD: condition evaluated as true CNSsolve> sani SANI> reset SANI> nrestraints=5000 SANI: Allocating space for 5000 number of constraints SANI> class=rdc1 potential=harmonic coeff 0.0 $da1 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.326 0.593 SANI> @@$file1sani ASSFIL: file or36_rdc1.tbl opened. SANI>! SANI>! RDC file produced by PDBStat SANI>! Version: 5.4-exp Compiled 2011-04-01 on (troberto.site) SANI>! SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.791 0.285 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5539 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5539 SANI> end if SANI> 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> rswitch metal 0.5 NOE> NOE> mrswitch ambi 0.5 NOE> mrswitch dist 0.5 NOE> mrswitch metal 0.5 NOE> NOE> asym ambi 0.1 NOE> asym dist 0.1 NOE> asym metal 0.1 NOE> NOE> masym ambi -0.1 NOE> masym dist -0.1 NOE> masym metal -0.1 NOE> NOE> scale ambi $scalambi NOE> scale dist $scaldist NOE> scale metal $scaldist NOE> end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveHbond = "yes" ) then {* -- scale and configure for HBONS -- *} NEXTCD: condition evaluated as true CNSsolve> noe NOE> rswitch hbon 0.5 NOE> mrswitch hbon 0.5 NOE> asym hbon 0.1 NOE> masym hbon -0.1 NOE> scale hbond $scalhbnd NOE> 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> if ( $HaveRDC1 = "yes" ) then {* -- scale RDCs term --- *} NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = $ksani1_i) EVALUATE: symbol $KSANI1 set to 0.100000E-01 (real) CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani2 = $ksani2_i) EVALUATE: symbol $KSANI2 set to 0.100000E-01 (real) CNSsolve> end if CNSsolve> CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.010 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.010 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* since we do not use SHAKe, increase the water bond angle energy constant *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3249 atoms have been selected out of 5539 SELRPN: 3249 atoms have been selected out of 5539 SELRPN: 3249 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> {* fix the protein for initial minimization *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> fix sele = (not resn tip3) end SELRPN: 2290 atoms have been selected out of 5539 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9747 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10309 exclusions and 5857 interactions(1-4) NBONDS: found 567432 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9802.072 grad(E)=9.914 E(BOND)=2.228 E(ANGL)=5.379 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=754.794 E(ELEC)=-12716.400 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9890.379 grad(E)=8.259 E(BOND)=7.035 E(ANGL)=12.113 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=746.785 E(ELEC)=-12808.240 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10016.762 grad(E)=7.684 E(BOND)=92.410 E(ANGL)=129.240 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=721.604 E(ELEC)=-13111.943 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10180.896 grad(E)=6.048 E(BOND)=216.417 E(ANGL)=54.233 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=700.411 E(ELEC)=-13303.884 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10246.546 grad(E)=6.625 E(BOND)=432.866 E(ANGL)=12.797 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=678.570 E(ELEC)=-13522.708 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10479.867 grad(E)=6.006 E(BOND)=472.037 E(ANGL)=15.348 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=680.429 E(ELEC)=-13799.608 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10634.032 grad(E)=8.736 E(BOND)=792.180 E(ANGL)=39.710 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=699.209 E(ELEC)=-14317.059 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11007.265 grad(E)=11.582 E(BOND)=648.363 E(ANGL)=99.701 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=744.868 E(ELEC)=-14652.124 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11007.899 grad(E)=11.200 E(BOND)=648.002 E(ANGL)=89.329 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=741.845 E(ELEC)=-14639.002 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11353.040 grad(E)=10.365 E(BOND)=660.736 E(ANGL)=110.756 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=791.619 E(ELEC)=-15068.079 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-11367.349 grad(E)=8.987 E(BOND)=636.864 E(ANGL)=65.423 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=779.811 E(ELEC)=-15001.374 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11551.919 grad(E)=6.526 E(BOND)=385.754 E(ANGL)=41.347 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=769.044 E(ELEC)=-14899.991 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11552.134 grad(E)=6.372 E(BOND)=391.499 E(ANGL)=38.472 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=769.317 E(ELEC)=-14903.350 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11636.222 grad(E)=5.221 E(BOND)=286.054 E(ANGL)=15.736 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=765.685 E(ELEC)=-14855.625 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11644.878 grad(E)=5.690 E(BOND)=253.780 E(ANGL)=19.683 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=764.391 E(ELEC)=-14834.660 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11699.471 grad(E)=5.800 E(BOND)=193.188 E(ANGL)=75.498 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=755.414 E(ELEC)=-14875.498 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11699.589 grad(E)=5.689 E(BOND)=195.417 E(ANGL)=70.980 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=755.770 E(ELEC)=-14873.683 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11783.645 grad(E)=5.365 E(BOND)=146.659 E(ANGL)=61.826 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=749.736 E(ELEC)=-14893.793 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-11839.740 grad(E)=6.576 E(BOND)=138.004 E(ANGL)=52.469 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=744.925 E(ELEC)=-14927.066 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-12046.167 grad(E)=6.388 E(BOND)=206.302 E(ANGL)=28.367 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=714.383 E(ELEC)=-15147.146 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- NBONDS: found 567590 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12104.286 grad(E)=8.550 E(BOND)=326.557 E(ANGL)=64.572 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=699.621 E(ELEC)=-15346.964 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12065.253 grad(E)=11.044 E(BOND)=898.381 E(ANGL)=129.148 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=679.612 E(ELEC)=-15924.322 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12232.644 grad(E)=5.681 E(BOND)=533.830 E(ANGL)=22.443 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=683.667 E(ELEC)=-15624.512 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12281.750 grad(E)=5.163 E(BOND)=442.185 E(ANGL)=18.080 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=681.627 E(ELEC)=-15575.570 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-12302.634 grad(E)=6.097 E(BOND)=352.499 E(ANGL)=30.648 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=679.559 E(ELEC)=-15517.268 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12384.435 grad(E)=5.033 E(BOND)=258.611 E(ANGL)=41.082 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=683.226 E(ELEC)=-15519.281 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12386.338 grad(E)=5.275 E(BOND)=247.011 E(ANGL)=50.324 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=684.150 E(ELEC)=-15519.750 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12439.788 grad(E)=5.198 E(BOND)=168.670 E(ANGL)=37.314 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=693.073 E(ELEC)=-15490.773 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12450.592 grad(E)=6.083 E(BOND)=130.328 E(ANGL)=38.192 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=699.926 E(ELEC)=-15470.966 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12538.109 grad(E)=5.652 E(BOND)=116.611 E(ANGL)=54.816 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=717.557 E(ELEC)=-15579.020 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-12548.406 grad(E)=6.575 E(BOND)=123.742 E(ANGL)=81.081 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=728.322 E(ELEC)=-15633.479 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12682.575 grad(E)=6.993 E(BOND)=167.024 E(ANGL)=109.042 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=765.081 E(ELEC)=-15875.650 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-12690.308 grad(E)=7.958 E(BOND)=203.509 E(ANGL)=134.871 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=782.419 E(ELEC)=-15963.035 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- NBONDS: found 568102 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-12808.790 grad(E)=5.457 E(BOND)=244.356 E(ANGL)=25.942 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=806.407 E(ELEC)=-16037.423 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12809.241 grad(E)=5.324 E(BOND)=240.145 E(ANGL)=27.011 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=804.807 E(ELEC)=-16033.132 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-12846.728 grad(E)=4.859 E(BOND)=277.085 E(ANGL)=31.807 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=807.528 E(ELEC)=-16115.076 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-12853.460 grad(E)=5.272 E(BOND)=311.227 E(ANGL)=41.380 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=809.508 E(ELEC)=-16167.503 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12894.567 grad(E)=4.996 E(BOND)=349.837 E(ANGL)=31.249 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=804.611 E(ELEC)=-16232.191 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12894.569 grad(E)=5.005 E(BOND)=350.246 E(ANGL)=31.343 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=804.580 E(ELEC)=-16232.666 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12944.750 grad(E)=4.899 E(BOND)=340.322 E(ANGL)=30.866 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=810.813 E(ELEC)=-16278.678 | | E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> end if CNSsolve> CNSsolve> {* release protein and restrain harmonically *} CNSsolve> fix sele = (not all) end SELRPN: 0 atoms have been selected out of 5539 CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16617 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10309 exclusions and 5857 interactions(1-4) NBONDS: found 568259 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12944.750 grad(E)=4.899 E(BOND)=340.322 E(ANGL)=30.866 | | E(DIHE)=985.928 E(IMPR)=1156.588 E(VDW )=810.813 E(ELEC)=-16278.678 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=4.478 E(SANI)=4.748 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12954.460 grad(E)=4.625 E(BOND)=338.034 E(ANGL)=30.079 | | E(DIHE)=985.449 E(IMPR)=1155.997 E(VDW )=807.488 E(ELEC)=-16280.780 | | E(HARM)=0.002 E(CDIH)=0.178 E(NOE )=4.360 E(SANI)=4.733 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13015.794 grad(E)=3.648 E(BOND)=335.970 E(ANGL)=29.622 | | E(DIHE)=981.152 E(IMPR)=1150.758 E(VDW )=778.087 E(ELEC)=-16299.663 | | E(HARM)=0.162 E(CDIH)=0.136 E(NOE )=3.379 E(SANI)=4.605 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13031.088 grad(E)=5.197 E(BOND)=358.648 E(ANGL)=37.973 | | E(DIHE)=977.704 E(IMPR)=1146.631 E(VDW )=755.016 E(ELEC)=-16314.870 | | E(HARM)=0.483 E(CDIH)=0.126 E(NOE )=2.689 E(SANI)=4.513 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13175.517 grad(E)=3.990 E(BOND)=304.657 E(ANGL)=55.840 | | E(DIHE)=970.980 E(IMPR)=1131.644 E(VDW )=696.965 E(ELEC)=-16343.745 | | E(HARM)=1.993 E(CDIH)=0.277 E(NOE )=1.445 E(SANI)=4.425 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-13295.140 grad(E)=5.906 E(BOND)=293.144 E(ANGL)=140.942 | | E(DIHE)=957.726 E(IMPR)=1105.614 E(VDW )=593.140 E(ELEC)=-16402.092 | | E(HARM)=9.776 E(CDIH)=2.043 E(NOE )=0.170 E(SANI)=4.397 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-13242.328 grad(E)=13.652 E(BOND)=437.507 E(ANGL)=369.737 | | E(DIHE)=944.828 E(IMPR)=1078.093 E(VDW )=475.135 E(ELEC)=-16592.948 | | E(HARM)=35.676 E(CDIH)=3.488 E(NOE )=0.140 E(SANI)=6.014 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-13416.054 grad(E)=5.405 E(BOND)=260.025 E(ANGL)=212.495 | | E(DIHE)=951.429 E(IMPR)=1091.030 E(VDW )=533.658 E(ELEC)=-16490.234 | | E(HARM)=19.179 E(CDIH)=1.845 E(NOE )=0.119 E(SANI)=4.399 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-13528.553 grad(E)=4.930 E(BOND)=257.861 E(ANGL)=279.236 | | E(DIHE)=943.771 E(IMPR)=1081.639 E(VDW )=486.296 E(ELEC)=-16615.072 | | E(HARM)=30.883 E(CDIH)=1.721 E(NOE )=0.201 E(SANI)=4.912 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-13529.864 grad(E)=5.468 E(BOND)=263.819 E(ANGL)=292.023 | | E(DIHE)=942.887 E(IMPR)=1080.666 E(VDW )=481.088 E(ELEC)=-16630.017 | | E(HARM)=32.535 E(CDIH)=1.830 E(NOE )=0.212 E(SANI)=5.092 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-13605.676 grad(E)=6.115 E(BOND)=336.314 E(ANGL)=373.101 | | E(DIHE)=933.337 E(IMPR)=1075.307 E(VDW )=433.393 E(ELEC)=-16815.010 | | E(HARM)=50.477 E(CDIH)=1.553 E(NOE )=0.324 E(SANI)=5.528 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-13615.136 grad(E)=4.391 E(BOND)=301.616 E(ANGL)=343.133 | | E(DIHE)=935.657 E(IMPR)=1076.411 E(VDW )=444.500 E(ELEC)=-16768.812 | | E(HARM)=45.506 E(CDIH)=1.534 E(NOE )=0.292 E(SANI)=5.026 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-13683.376 grad(E)=3.059 E(BOND)=337.245 E(ANGL)=361.211 | | E(DIHE)=932.149 E(IMPR)=1076.885 E(VDW )=419.609 E(ELEC)=-16871.502 | | E(HARM)=55.049 E(CDIH)=0.583 E(NOE )=0.325 E(SANI)=5.068 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-13687.647 grad(E)=3.789 E(BOND)=360.942 E(ANGL)=371.132 | | E(DIHE)=931.052 E(IMPR)=1077.172 E(VDW )=412.086 E(ELEC)=-16904.403 | | E(HARM)=58.425 E(CDIH)=0.473 E(NOE )=0.337 E(SANI)=5.136 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-13759.515 grad(E)=3.106 E(BOND)=387.014 E(ANGL)=360.197 | | E(DIHE)=928.334 E(IMPR)=1081.558 E(VDW )=385.950 E(ELEC)=-16978.188 | | E(HARM)=69.632 E(CDIH)=0.133 E(NOE )=0.463 E(SANI)=5.391 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-13768.377 grad(E)=4.264 E(BOND)=419.338 E(ANGL)=359.892 | | E(DIHE)=927.076 E(IMPR)=1084.019 E(VDW )=373.887 E(ELEC)=-17014.726 | | E(HARM)=75.908 E(CDIH)=0.100 E(NOE )=0.546 E(SANI)=5.581 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-13865.832 grad(E)=3.850 E(BOND)=415.588 E(ANGL)=349.997 | | E(DIHE)=922.301 E(IMPR)=1096.573 E(VDW )=342.809 E(ELEC)=-17098.251 | | E(HARM)=98.191 E(CDIH)=0.103 E(NOE )=0.946 E(SANI)=5.912 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-13870.079 grad(E)=4.721 E(BOND)=428.434 E(ANGL)=352.240 | | E(DIHE)=921.176 E(IMPR)=1100.044 E(VDW )=335.743 E(ELEC)=-17119.700 | | E(HARM)=104.745 E(CDIH)=0.129 E(NOE )=1.086 E(SANI)=6.025 | ------------------------------------------------------------------------------- NBONDS: found 568294 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-13971.824 grad(E)=4.397 E(BOND)=359.723 E(ANGL)=356.520 | | E(DIHE)=918.285 E(IMPR)=1120.954 E(VDW )=309.950 E(ELEC)=-17186.644 | | E(HARM)=140.771 E(CDIH)=0.296 E(NOE )=1.377 E(SANI)=6.946 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13971.825 grad(E)=4.388 E(BOND)=359.734 E(ANGL)=356.454 | | E(DIHE)=918.290 E(IMPR)=1120.909 E(VDW )=309.993 E(ELEC)=-17186.508 | | E(HARM)=140.688 E(CDIH)=0.295 E(NOE )=1.376 E(SANI)=6.943 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-14004.279 grad(E)=6.584 E(BOND)=313.753 E(ANGL)=374.759 | | E(DIHE)=915.088 E(IMPR)=1137.827 E(VDW )=296.359 E(ELEC)=-17228.161 | | E(HARM)=176.568 E(CDIH)=0.253 E(NOE )=1.294 E(SANI)=7.979 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-14025.409 grad(E)=3.718 E(BOND)=314.237 E(ANGL)=353.707 | | E(DIHE)=916.292 E(IMPR)=1131.121 E(VDW )=300.806 E(ELEC)=-17212.091 | | E(HARM)=161.908 E(CDIH)=0.225 E(NOE )=1.324 E(SANI)=7.063 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14071.166 grad(E)=3.023 E(BOND)=294.066 E(ANGL)=344.366 | | E(DIHE)=913.378 E(IMPR)=1136.530 E(VDW )=296.228 E(ELEC)=-17242.067 | | E(HARM)=177.734 E(CDIH)=0.175 E(NOE )=1.151 E(SANI)=7.275 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-14072.870 grad(E)=3.625 E(BOND)=294.809 E(ANGL)=345.088 | | E(DIHE)=912.709 E(IMPR)=1137.863 E(VDW )=295.381 E(ELEC)=-17249.068 | | E(HARM)=181.644 E(CDIH)=0.176 E(NOE )=1.113 E(SANI)=7.414 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14132.866 grad(E)=2.836 E(BOND)=292.405 E(ANGL)=337.715 | | E(DIHE)=908.001 E(IMPR)=1142.495 E(VDW )=290.491 E(ELEC)=-17314.281 | | E(HARM)=201.787 E(CDIH)=0.166 E(NOE )=0.745 E(SANI)=7.609 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14140.337 grad(E)=3.833 E(BOND)=305.598 E(ANGL)=339.710 | | E(DIHE)=905.767 E(IMPR)=1145.236 E(VDW )=288.969 E(ELEC)=-17346.879 | | E(HARM)=212.686 E(CDIH)=0.191 E(NOE )=0.596 E(SANI)=7.790 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-14210.154 grad(E)=3.445 E(BOND)=321.926 E(ANGL)=335.973 | | E(DIHE)=898.927 E(IMPR)=1150.647 E(VDW )=284.764 E(ELEC)=-17458.696 | | E(HARM)=247.102 E(CDIH)=0.636 E(NOE )=0.199 E(SANI)=8.367 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14210.230 grad(E)=3.556 E(BOND)=323.912 E(ANGL)=336.439 | | E(DIHE)=898.709 E(IMPR)=1150.874 E(VDW )=284.725 E(ELEC)=-17462.515 | | E(HARM)=248.371 E(CDIH)=0.672 E(NOE )=0.190 E(SANI)=8.392 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-14255.702 grad(E)=3.880 E(BOND)=354.974 E(ANGL)=348.595 | | E(DIHE)=891.343 E(IMPR)=1150.135 E(VDW )=279.497 E(ELEC)=-17571.282 | | E(HARM)=281.380 E(CDIH)=0.619 E(NOE )=0.076 E(SANI)=8.962 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-14258.418 grad(E)=3.079 E(BOND)=341.139 E(ANGL)=343.595 | | E(DIHE)=892.703 E(IMPR)=1150.179 E(VDW )=280.138 E(ELEC)=-17550.378 | | E(HARM)=274.697 E(CDIH)=0.607 E(NOE )=0.088 E(SANI)=8.814 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-14295.239 grad(E)=3.140 E(BOND)=354.374 E(ANGL)=352.930 | | E(DIHE)=887.716 E(IMPR)=1145.362 E(VDW )=277.236 E(ELEC)=-17617.441 | | E(HARM)=294.795 E(CDIH)=0.414 E(NOE )=0.099 E(SANI)=9.275 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14295.261 grad(E)=3.216 E(BOND)=355.283 E(ANGL)=353.429 | | E(DIHE)=887.594 E(IMPR)=1145.249 E(VDW )=277.186 E(ELEC)=-17619.130 | | E(HARM)=295.323 E(CDIH)=0.411 E(NOE )=0.100 E(SANI)=9.293 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-14332.343 grad(E)=3.536 E(BOND)=363.250 E(ANGL)=360.068 | | E(DIHE)=882.887 E(IMPR)=1137.642 E(VDW )=276.449 E(ELEC)=-17679.182 | | E(HARM)=316.355 E(CDIH)=0.251 E(NOE )=0.168 E(SANI)=9.769 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14332.345 grad(E)=3.561 E(BOND)=363.438 E(ANGL)=360.233 | | E(DIHE)=882.853 E(IMPR)=1137.590 E(VDW )=276.450 E(ELEC)=-17679.622 | | E(HARM)=316.516 E(CDIH)=0.251 E(NOE )=0.169 E(SANI)=9.777 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-14381.505 grad(E)=2.609 E(BOND)=353.814 E(ANGL)=360.957 | | E(DIHE)=878.342 E(IMPR)=1129.339 E(VDW )=277.677 E(ELEC)=-17730.251 | | E(HARM)=338.075 E(CDIH)=0.157 E(NOE )=0.278 E(SANI)=10.107 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-14387.294 grad(E)=3.445 E(BOND)=359.398 E(ANGL)=366.836 | | E(DIHE)=876.274 E(IMPR)=1125.841 E(VDW )=279.003 E(ELEC)=-17754.738 | | E(HARM)=349.176 E(CDIH)=0.189 E(NOE )=0.343 E(SANI)=10.385 | ------------------------------------------------------------------------------- NBONDS: found 568601 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14436.624 grad(E)=3.060 E(BOND)=343.274 E(ANGL)=386.056 | | E(DIHE)=868.916 E(IMPR)=1116.576 E(VDW )=280.820 E(ELEC)=-17827.730 | | E(HARM)=383.242 E(CDIH)=0.306 E(NOE )=0.634 E(SANI)=11.281 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14436.688 grad(E)=2.953 E(BOND)=342.644 E(ANGL)=384.970 | | E(DIHE)=869.161 E(IMPR)=1116.868 E(VDW )=280.686 E(ELEC)=-17825.163 | | E(HARM)=381.979 E(CDIH)=0.299 E(NOE )=0.622 E(SANI)=11.247 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14474.100 grad(E)=2.596 E(BOND)=331.282 E(ANGL)=391.094 | | E(DIHE)=865.064 E(IMPR)=1112.531 E(VDW )=283.638 E(ELEC)=-17877.320 | | E(HARM)=406.644 E(CDIH)=0.154 E(NOE )=0.869 E(SANI)=11.944 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14474.154 grad(E)=2.692 E(BOND)=331.897 E(ANGL)=391.596 | | E(DIHE)=864.908 E(IMPR)=1112.368 E(VDW )=283.798 E(ELEC)=-17879.394 | | E(HARM)=407.666 E(CDIH)=0.151 E(NOE )=0.880 E(SANI)=11.976 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16617 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14881.820 grad(E)=2.715 E(BOND)=331.897 E(ANGL)=391.596 | | E(DIHE)=864.908 E(IMPR)=1112.368 E(VDW )=283.798 E(ELEC)=-17879.394 | | E(HARM)=0.000 E(CDIH)=0.151 E(NOE )=0.880 E(SANI)=11.976 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14890.568 grad(E)=2.116 E(BOND)=327.483 E(ANGL)=388.030 | | E(DIHE)=864.947 E(IMPR)=1112.785 E(VDW )=283.712 E(ELEC)=-17880.472 | | E(HARM)=0.005 E(CDIH)=0.128 E(NOE )=0.860 E(SANI)=11.955 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14901.798 grad(E)=2.307 E(BOND)=326.064 E(ANGL)=380.219 | | E(DIHE)=865.075 E(IMPR)=1114.097 E(VDW )=283.519 E(ELEC)=-17883.706 | | E(HARM)=0.087 E(CDIH)=0.077 E(NOE )=0.800 E(SANI)=11.971 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-14922.225 grad(E)=1.879 E(BOND)=330.458 E(ANGL)=365.773 | | E(DIHE)=864.921 E(IMPR)=1117.532 E(VDW )=283.014 E(ELEC)=-17896.828 | | E(HARM)=0.260 E(CDIH)=0.035 E(NOE )=0.700 E(SANI)=11.910 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-14926.505 grad(E)=2.762 E(BOND)=339.713 E(ANGL)=359.009 | | E(DIHE)=864.844 E(IMPR)=1120.214 E(VDW )=282.787 E(ELEC)=-17906.186 | | E(HARM)=0.489 E(CDIH)=0.041 E(NOE )=0.635 E(SANI)=11.949 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-14953.752 grad(E)=2.504 E(BOND)=353.749 E(ANGL)=340.051 | | E(DIHE)=864.292 E(IMPR)=1129.259 E(VDW )=282.527 E(ELEC)=-17937.528 | | E(HARM)=1.420 E(CDIH)=0.160 E(NOE )=0.494 E(SANI)=11.824 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14954.040 grad(E)=2.770 E(BOND)=356.615 E(ANGL)=339.189 | | E(DIHE)=864.244 E(IMPR)=1130.376 E(VDW )=282.554 E(ELEC)=-17941.094 | | E(HARM)=1.569 E(CDIH)=0.184 E(NOE )=0.479 E(SANI)=11.845 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14983.316 grad(E)=2.234 E(BOND)=361.918 E(ANGL)=325.158 | | E(DIHE)=863.805 E(IMPR)=1141.839 E(VDW )=283.811 E(ELEC)=-17975.808 | | E(HARM)=3.486 E(CDIH)=0.366 E(NOE )=0.351 E(SANI)=11.759 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14983.433 grad(E)=2.376 E(BOND)=363.399 E(ANGL)=324.789 | | E(DIHE)=863.786 E(IMPR)=1142.653 E(VDW )=283.943 E(ELEC)=-17978.144 | | E(HARM)=3.652 E(CDIH)=0.386 E(NOE )=0.344 E(SANI)=11.761 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15010.160 grad(E)=1.927 E(BOND)=353.893 E(ANGL)=322.011 | | E(DIHE)=863.366 E(IMPR)=1149.969 E(VDW )=286.996 E(ELEC)=-18004.648 | | E(HARM)=5.894 E(CDIH)=0.390 E(NOE )=0.268 E(SANI)=11.701 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15011.754 grad(E)=2.415 E(BOND)=355.860 E(ANGL)=322.532 | | E(DIHE)=863.257 E(IMPR)=1152.298 E(VDW )=288.122 E(ELEC)=-18012.909 | | E(HARM)=6.750 E(CDIH)=0.400 E(NOE )=0.249 E(SANI)=11.687 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15041.341 grad(E)=2.546 E(BOND)=344.288 E(ANGL)=326.153 | | E(DIHE)=861.422 E(IMPR)=1157.929 E(VDW )=294.856 E(ELEC)=-18049.327 | | E(HARM)=11.167 E(CDIH)=0.221 E(NOE )=0.259 E(SANI)=11.691 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15041.399 grad(E)=2.661 E(BOND)=344.738 E(ANGL)=326.554 | | E(DIHE)=861.339 E(IMPR)=1158.209 E(VDW )=295.199 E(ELEC)=-18051.019 | | E(HARM)=11.410 E(CDIH)=0.220 E(NOE )=0.260 E(SANI)=11.692 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15078.844 grad(E)=2.391 E(BOND)=328.372 E(ANGL)=329.986 | | E(DIHE)=858.743 E(IMPR)=1160.716 E(VDW )=302.919 E(ELEC)=-18089.568 | | E(HARM)=17.842 E(CDIH)=0.055 E(NOE )=0.409 E(SANI)=11.683 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15081.682 grad(E)=3.113 E(BOND)=329.433 E(ANGL)=333.722 | | E(DIHE)=857.829 E(IMPR)=1162.002 E(VDW )=306.024 E(ELEC)=-18103.606 | | E(HARM)=20.660 E(CDIH)=0.060 E(NOE )=0.480 E(SANI)=11.714 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15117.682 grad(E)=3.802 E(BOND)=324.652 E(ANGL)=343.547 | | E(DIHE)=853.780 E(IMPR)=1164.148 E(VDW )=317.657 E(ELEC)=-18167.701 | | E(HARM)=33.620 E(CDIH)=0.077 E(NOE )=0.752 E(SANI)=11.785 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15118.106 grad(E)=3.418 E(BOND)=323.105 E(ANGL)=341.075 | | E(DIHE)=854.162 E(IMPR)=1163.831 E(VDW )=316.412 E(ELEC)=-18161.427 | | E(HARM)=32.182 E(CDIH)=0.075 E(NOE )=0.722 E(SANI)=11.757 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-15160.493 grad(E)=2.834 E(BOND)=330.454 E(ANGL)=342.992 | | E(DIHE)=849.835 E(IMPR)=1163.358 E(VDW )=327.472 E(ELEC)=-18234.205 | | E(HARM)=46.806 E(CDIH)=0.076 E(NOE )=0.921 E(SANI)=11.798 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15161.636 grad(E)=3.313 E(BOND)=335.728 E(ANGL)=345.804 | | E(DIHE)=849.028 E(IMPR)=1163.386 E(VDW )=329.873 E(ELEC)=-18248.370 | | E(HARM)=50.026 E(CDIH)=0.080 E(NOE )=0.965 E(SANI)=11.845 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-15209.344 grad(E)=2.722 E(BOND)=355.112 E(ANGL)=349.050 | | E(DIHE)=843.703 E(IMPR)=1157.969 E(VDW )=343.157 E(ELEC)=-18342.057 | | E(HARM)=70.504 E(CDIH)=0.081 E(NOE )=1.214 E(SANI)=11.924 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15210.707 grad(E)=3.194 E(BOND)=364.633 E(ANGL)=351.433 | | E(DIHE)=842.677 E(IMPR)=1156.930 E(VDW )=346.135 E(ELEC)=-18360.939 | | E(HARM)=75.112 E(CDIH)=0.090 E(NOE )=1.269 E(SANI)=11.952 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15258.723 grad(E)=2.777 E(BOND)=384.034 E(ANGL)=354.341 | | E(DIHE)=837.367 E(IMPR)=1145.631 E(VDW )=362.943 E(ELEC)=-18459.189 | | E(HARM)=102.574 E(CDIH)=0.055 E(NOE )=1.435 E(SANI)=12.086 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15258.871 grad(E)=2.933 E(BOND)=387.155 E(ANGL)=354.918 | | E(DIHE)=837.066 E(IMPR)=1145.011 E(VDW )=364.021 E(ELEC)=-18464.985 | | E(HARM)=104.346 E(CDIH)=0.057 E(NOE )=1.445 E(SANI)=12.095 | ------------------------------------------------------------------------------- NBONDS: found 568991 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15298.643 grad(E)=2.927 E(BOND)=391.668 E(ANGL)=358.650 | | E(DIHE)=832.591 E(IMPR)=1134.524 E(VDW )=381.726 E(ELEC)=-18543.438 | | E(HARM)=132.209 E(CDIH)=0.031 E(NOE )=1.122 E(SANI)=12.274 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15298.658 grad(E)=2.869 E(BOND)=391.002 E(ANGL)=358.454 | | E(DIHE)=832.676 E(IMPR)=1134.701 E(VDW )=381.357 E(ELEC)=-18541.902 | | E(HARM)=131.626 E(CDIH)=0.031 E(NOE )=1.127 E(SANI)=12.270 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15336.958 grad(E)=2.703 E(BOND)=372.173 E(ANGL)=360.486 | | E(DIHE)=828.214 E(IMPR)=1127.996 E(VDW )=399.750 E(ELEC)=-18599.509 | | E(HARM)=160.657 E(CDIH)=0.100 E(NOE )=0.810 E(SANI)=12.366 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15336.959 grad(E)=2.713 E(BOND)=372.198 E(ANGL)=360.522 | | E(DIHE)=828.198 E(IMPR)=1127.977 E(VDW )=399.823 E(ELEC)=-18599.726 | | E(HARM)=160.772 E(CDIH)=0.101 E(NOE )=0.809 E(SANI)=12.367 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15367.057 grad(E)=3.019 E(BOND)=349.197 E(ANGL)=358.292 | | E(DIHE)=825.015 E(IMPR)=1125.100 E(VDW )=413.636 E(ELEC)=-18641.058 | | E(HARM)=189.234 E(CDIH)=0.266 E(NOE )=0.699 E(SANI)=12.562 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-15367.461 grad(E)=2.698 E(BOND)=349.437 E(ANGL)=357.476 | | E(DIHE)=825.327 E(IMPR)=1125.327 E(VDW )=412.110 E(ELEC)=-18636.757 | | E(HARM)=186.146 E(CDIH)=0.237 E(NOE )=0.706 E(SANI)=12.530 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-15390.576 grad(E)=3.263 E(BOND)=342.198 E(ANGL)=353.946 | | E(DIHE)=822.677 E(IMPR)=1123.718 E(VDW )=420.217 E(ELEC)=-18678.091 | | E(HARM)=210.916 E(CDIH)=0.374 E(NOE )=0.687 E(SANI)=12.783 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-15391.998 grad(E)=2.578 E(BOND)=340.140 E(ANGL)=352.593 | | E(DIHE)=823.173 E(IMPR)=1123.986 E(VDW )=418.501 E(ELEC)=-18670.018 | | E(HARM)=205.918 E(CDIH)=0.340 E(NOE )=0.686 E(SANI)=12.686 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-15417.878 grad(E)=2.103 E(BOND)=342.424 E(ANGL)=338.849 | | E(DIHE)=821.061 E(IMPR)=1124.599 E(VDW )=421.853 E(ELEC)=-18704.639 | | E(HARM)=224.194 E(CDIH)=0.305 E(NOE )=0.681 E(SANI)=12.795 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-15418.694 grad(E)=2.480 E(BOND)=345.873 E(ANGL)=337.249 | | E(DIHE)=820.630 E(IMPR)=1124.816 E(VDW )=422.700 E(ELEC)=-18712.022 | | E(HARM)=228.239 E(CDIH)=0.303 E(NOE )=0.683 E(SANI)=12.835 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15447.083 grad(E)=2.392 E(BOND)=353.242 E(ANGL)=319.123 | | E(DIHE)=818.112 E(IMPR)=1128.448 E(VDW )=425.675 E(ELEC)=-18754.753 | | E(HARM)=248.987 E(CDIH)=0.192 E(NOE )=0.715 E(SANI)=13.176 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-15447.631 grad(E)=2.744 E(BOND)=357.090 E(ANGL)=317.090 | | E(DIHE)=817.724 E(IMPR)=1129.183 E(VDW )=426.288 E(ELEC)=-18761.609 | | E(HARM)=252.455 E(CDIH)=0.186 E(NOE )=0.722 E(SANI)=13.240 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15482.991 grad(E)=2.000 E(BOND)=357.652 E(ANGL)=300.077 | | E(DIHE)=815.578 E(IMPR)=1137.599 E(VDW )=433.229 E(ELEC)=-18818.688 | | E(HARM)=277.162 E(CDIH)=0.081 E(NOE )=0.832 E(SANI)=13.486 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15484.776 grad(E)=2.439 E(BOND)=362.524 E(ANGL)=297.494 | | E(DIHE)=815.021 E(IMPR)=1140.368 E(VDW )=435.575 E(ELEC)=-18834.823 | | E(HARM)=284.520 E(CDIH)=0.082 E(NOE )=0.886 E(SANI)=13.577 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-15490.367 grad(E)=4.279 E(BOND)=371.822 E(ANGL)=289.556 | | E(DIHE)=813.052 E(IMPR)=1150.892 E(VDW )=445.094 E(ELEC)=-18886.642 | | E(HARM)=310.239 E(CDIH)=0.040 E(NOE )=1.107 E(SANI)=14.472 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-15500.911 grad(E)=2.119 E(BOND)=360.383 E(ANGL)=288.136 | | E(DIHE)=813.899 E(IMPR)=1146.094 E(VDW )=440.550 E(ELEC)=-18863.410 | | E(HARM)=298.441 E(CDIH)=0.041 E(NOE )=0.991 E(SANI)=13.963 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-15517.058 grad(E)=1.677 E(BOND)=359.163 E(ANGL)=283.833 | | E(DIHE)=812.254 E(IMPR)=1149.340 E(VDW )=440.772 E(ELEC)=-18885.503 | | E(HARM)=308.087 E(CDIH)=0.013 E(NOE )=1.002 E(SANI)=13.982 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (fbeta = 0) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> {* ------------------------ heating 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 = $kharm) (not name h* ) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {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] : -0.24442 -0.41785 0.05987 velocity [A/ps] : 0.01970 0.00144 0.00429 ang. mom. [amu A/ps] : 183858.96942 49779.04997-113314.48866 kin. ener. [Kcal/mol] : 0.27040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.24442 -0.41785 0.05987 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)=-14166.079 E(kin)=1659.066 temperature=100.485 | | Etotal =-15825.144 grad(E)=1.771 E(BOND)=359.163 E(ANGL)=283.833 | | E(DIHE)=812.254 E(IMPR)=1149.340 E(VDW )=440.772 E(ELEC)=-18885.503 | | E(HARM)=0.000 E(CDIH)=0.013 E(NOE )=1.002 E(SANI)=13.982 | ------------------------------------------------------------------------------- NBONDS: found 569765 intra-atom interactions NBONDS: found 570557 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12898.216 E(kin)=1555.290 temperature=94.200 | | Etotal =-14453.506 grad(E)=14.763 E(BOND)=673.581 E(ANGL)=691.449 | | E(DIHE)=796.820 E(IMPR)=1170.783 E(VDW )=379.938 E(ELEC)=-18725.448 | | E(HARM)=541.821 E(CDIH)=0.506 E(NOE )=1.015 E(SANI)=16.028 | ------------------------------------------------------------------------------- NBONDS: found 570853 intra-atom interactions NBONDS: found 570694 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-12992.248 E(kin)=1699.437 temperature=102.930 | | Etotal =-14691.685 grad(E)=14.614 E(BOND)=685.891 E(ANGL)=663.235 | | E(DIHE)=773.158 E(IMPR)=1160.664 E(VDW )=478.565 E(ELEC)=-18993.763 | | E(HARM)=521.020 E(CDIH)=0.397 E(NOE )=3.093 E(SANI)=16.055 | ------------------------------------------------------------------------------- NBONDS: found 570429 intra-atom interactions NBONDS: found 570153 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13072.232 E(kin)=1787.753 temperature=108.279 | | Etotal =-14859.985 grad(E)=12.108 E(BOND)=591.067 E(ANGL)=589.382 | | E(DIHE)=783.742 E(IMPR)=1150.397 E(VDW )=431.440 E(ELEC)=-18918.285 | | E(HARM)=495.691 E(CDIH)=0.402 E(NOE )=1.679 E(SANI)=14.500 | ------------------------------------------------------------------------------- NBONDS: found 570052 intra-atom interactions NBONDS: found 570412 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13091.770 E(kin)=1654.051 temperature=100.181 | | Etotal =-14745.821 grad(E)=13.702 E(BOND)=686.263 E(ANGL)=626.683 | | E(DIHE)=790.664 E(IMPR)=1159.365 E(VDW )=443.321 E(ELEC)=-18978.025 | | E(HARM)=510.418 E(CDIH)=0.039 E(NOE )=1.493 E(SANI)=13.957 | ------------------------------------------------------------------------------- NBONDS: found 570849 intra-atom interactions NBONDS: found 570772 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13117.318 E(kin)=1629.264 temperature=98.680 | | Etotal =-14746.581 grad(E)=13.886 E(BOND)=699.676 E(ANGL)=633.521 | | E(DIHE)=794.834 E(IMPR)=1155.530 E(VDW )=451.316 E(ELEC)=-18992.588 | | E(HARM)=493.563 E(CDIH)=0.824 E(NOE )=0.732 E(SANI)=16.011 | ------------------------------------------------------------------------------- NBONDS: found 570515 intra-atom interactions NBONDS: found 570175 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13115.571 E(kin)=1709.191 temperature=103.521 | | Etotal =-14824.762 grad(E)=13.473 E(BOND)=625.139 E(ANGL)=625.620 | | E(DIHE)=790.806 E(IMPR)=1158.172 E(VDW )=430.677 E(ELEC)=-18975.255 | | E(HARM)=503.431 E(CDIH)=0.057 E(NOE )=1.125 E(SANI)=15.465 | ------------------------------------------------------------------------------- NBONDS: found 570026 intra-atom interactions NBONDS: found 570163 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13133.633 E(kin)=1672.949 temperature=101.326 | | Etotal =-14806.582 grad(E)=13.124 E(BOND)=652.057 E(ANGL)=613.500 | | E(DIHE)=788.688 E(IMPR)=1159.768 E(VDW )=457.733 E(ELEC)=-18996.315 | | E(HARM)=500.930 E(CDIH)=0.518 E(NOE )=1.112 E(SANI)=15.427 | ------------------------------------------------------------------------------- NBONDS: found 570526 intra-atom interactions NBONDS: found 570815 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13136.259 E(kin)=1638.359 temperature=99.231 | | Etotal =-14774.618 grad(E)=13.612 E(BOND)=670.138 E(ANGL)=628.905 | | E(DIHE)=789.491 E(IMPR)=1164.833 E(VDW )=435.073 E(ELEC)=-19020.523 | | E(HARM)=540.367 E(CDIH)=0.061 E(NOE )=1.428 E(SANI)=15.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.24332 -0.41596 0.06019 velocity [A/ps] : 0.00610 -0.01457 0.01034 ang. mom. [amu A/ps] : -95744.83638 136700.66154-143883.56587 kin. ener. [Kcal/mol] : 0.23588 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992309 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 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 = $kharm) (not name h* ) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {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] : -0.24332 -0.41596 0.06019 velocity [A/ps] : 0.00567 -0.01897 -0.00876 ang. mom. [amu A/ps] : 44093.65924 -36649.58283-118115.43586 kin. ener. [Kcal/mol] : 0.31039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.24332 -0.41596 0.06019 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)=-12028.481 E(kin)=3286.504 temperature=199.054 | | Etotal =-15314.985 grad(E)=13.344 E(BOND)=670.138 E(ANGL)=628.905 | | E(DIHE)=789.491 E(IMPR)=1164.833 E(VDW )=435.073 E(ELEC)=-19020.523 | | E(HARM)=0.000 E(CDIH)=0.061 E(NOE )=1.428 E(SANI)=15.609 | ------------------------------------------------------------------------------- NBONDS: found 570799 intra-atom interactions NBONDS: found 571193 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10103.762 E(kin)=3146.603 temperature=190.581 | | Etotal =-13250.366 grad(E)=23.094 E(BOND)=1145.734 E(ANGL)=1117.862 | | E(DIHE)=781.476 E(IMPR)=1186.942 E(VDW )=409.811 E(ELEC)=-18872.238 | | E(HARM)=959.353 E(CDIH)=0.887 E(NOE )=1.614 E(SANI)=18.194 | ------------------------------------------------------------------------------- NBONDS: found 571451 intra-atom interactions NBONDS: found 571249 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-9959.650 E(kin)=3410.714 temperature=206.578 | | Etotal =-13370.365 grad(E)=22.086 E(BOND)=1204.992 E(ANGL)=1065.753 | | E(DIHE)=774.798 E(IMPR)=1175.375 E(VDW )=528.789 E(ELEC)=-18993.989 | | E(HARM)=853.068 E(CDIH)=1.416 E(NOE )=2.370 E(SANI)=17.063 | ------------------------------------------------------------------------------- NBONDS: found 571236 intra-atom interactions NBONDS: found 571008 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-9987.236 E(kin)=3410.334 temperature=206.555 | | Etotal =-13397.570 grad(E)=20.986 E(BOND)=1122.681 E(ANGL)=996.334 | | E(DIHE)=785.644 E(IMPR)=1176.946 E(VDW )=454.080 E(ELEC)=-18810.426 | | E(HARM)=857.148 E(CDIH)=1.994 E(NOE )=1.429 E(SANI)=16.599 | ------------------------------------------------------------------------------- NBONDS: found 571065 intra-atom interactions NBONDS: found 571275 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-9975.036 E(kin)=3296.347 temperature=199.651 | | Etotal =-13271.382 grad(E)=22.451 E(BOND)=1187.350 E(ANGL)=1084.005 | | E(DIHE)=788.984 E(IMPR)=1183.546 E(VDW )=504.349 E(ELEC)=-18931.826 | | E(HARM)=893.832 E(CDIH)=0.366 E(NOE )=2.735 E(SANI)=15.277 | ------------------------------------------------------------------------------- NBONDS: found 571611 intra-atom interactions NBONDS: found 571467 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10030.522 E(kin)=3344.335 temperature=202.557 | | Etotal =-13374.856 grad(E)=21.953 E(BOND)=1170.979 E(ANGL)=1021.093 | | E(DIHE)=792.179 E(IMPR)=1178.675 E(VDW )=513.111 E(ELEC)=-18928.687 | | E(HARM)=859.419 E(CDIH)=0.910 E(NOE )=0.482 E(SANI)=16.984 | ------------------------------------------------------------------------------- NBONDS: found 571368 intra-atom interactions NBONDS: found 570739 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-9984.680 E(kin)=3346.267 temperature=202.674 | | Etotal =-13330.947 grad(E)=21.839 E(BOND)=1124.777 E(ANGL)=1057.157 | | E(DIHE)=784.936 E(IMPR)=1180.136 E(VDW )=432.871 E(ELEC)=-18781.431 | | E(HARM)=847.866 E(CDIH)=3.425 E(NOE )=2.210 E(SANI)=17.108 | ------------------------------------------------------------------------------- NBONDS: found 571067 intra-atom interactions NBONDS: found 571423 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-9986.057 E(kin)=3317.521 temperature=200.933 | | Etotal =-13303.578 grad(E)=22.075 E(BOND)=1154.430 E(ANGL)=1052.575 | | E(DIHE)=779.651 E(IMPR)=1175.163 E(VDW )=484.378 E(ELEC)=-18870.210 | | E(HARM)=901.702 E(CDIH)=1.164 E(NOE )=1.929 E(SANI)=15.640 | ------------------------------------------------------------------------------- NBONDS: found 571235 intra-atom interactions NBONDS: found 571058 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10046.062 E(kin)=3392.933 temperature=205.501 | | Etotal =-13438.994 grad(E)=21.050 E(BOND)=1121.775 E(ANGL)=975.150 | | E(DIHE)=784.740 E(IMPR)=1185.138 E(VDW )=495.950 E(ELEC)=-18867.319 | | E(HARM)=846.142 E(CDIH)=0.254 E(NOE )=1.368 E(SANI)=17.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.24699 -0.41287 0.05948 velocity [A/ps] : -0.00688 0.00230 -0.03320 ang. mom. [amu A/ps] : 136232.04066 263194.61140 8888.83980 kin. ener. [Kcal/mol] : 0.76444 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02750 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 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 = $kharm) (not name h* ) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {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] : -0.24699 -0.41287 0.05948 velocity [A/ps] : 0.02329 -0.00193 -0.02029 ang. mom. [amu A/ps] : 367547.32907-187939.60895-157798.25309 kin. ener. [Kcal/mol] : 0.63408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.24699 -0.41287 0.05948 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)=-9290.505 E(kin)=4994.632 temperature=302.511 | | Etotal =-14285.136 grad(E)=20.625 E(BOND)=1121.775 E(ANGL)=975.150 | | E(DIHE)=784.740 E(IMPR)=1185.138 E(VDW )=495.950 E(ELEC)=-18867.319 | | E(HARM)=0.000 E(CDIH)=0.254 E(NOE )=1.368 E(SANI)=17.808 | ------------------------------------------------------------------------------- NBONDS: found 571094 intra-atom interactions NBONDS: found 571359 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6839.421 E(kin)=4759.491 temperature=288.269 | | Etotal =-11598.912 grad(E)=29.224 E(BOND)=1648.869 E(ANGL)=1541.994 | | E(DIHE)=781.155 E(IMPR)=1194.474 E(VDW )=435.872 E(ELEC)=-18599.113 | | E(HARM)=1377.624 E(CDIH)=0.197 E(NOE )=1.596 E(SANI)=18.419 | ------------------------------------------------------------------------------- NBONDS: found 571849 intra-atom interactions NBONDS: found 571942 intra-atom interactions NBONDS: found 571691 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-6692.477 E(kin)=5011.382 temperature=303.526 | | Etotal =-11703.859 grad(E)=28.347 E(BOND)=1761.913 E(ANGL)=1549.711 | | E(DIHE)=773.647 E(IMPR)=1187.611 E(VDW )=542.468 E(ELEC)=-18731.313 | | E(HARM)=1189.515 E(CDIH)=3.412 E(NOE )=3.386 E(SANI)=15.790 | ------------------------------------------------------------------------------- NBONDS: found 571393 intra-atom interactions NBONDS: found 571498 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-6764.970 E(kin)=5067.201 temperature=306.906 | | Etotal =-11832.172 grad(E)=27.686 E(BOND)=1708.970 E(ANGL)=1429.199 | | E(DIHE)=795.799 E(IMPR)=1184.881 E(VDW )=571.358 E(ELEC)=-18741.509 | | E(HARM)=1200.068 E(CDIH)=1.973 E(NOE )=1.853 E(SANI)=15.237 | ------------------------------------------------------------------------------- NBONDS: found 571671 intra-atom interactions NBONDS: found 571815 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-6716.251 E(kin)=5006.902 temperature=303.254 | | Etotal =-11723.153 grad(E)=28.924 E(BOND)=1746.883 E(ANGL)=1539.751 | | E(DIHE)=794.493 E(IMPR)=1189.212 E(VDW )=558.874 E(ELEC)=-18733.416 | | E(HARM)=1159.673 E(CDIH)=2.203 E(NOE )=3.831 E(SANI)=15.343 | ------------------------------------------------------------------------------- NBONDS: found 571508 intra-atom interactions NBONDS: found 571546 intra-atom interactions NBONDS: found 571404 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-6725.936 E(kin)=4964.373 temperature=300.678 | | Etotal =-11690.308 grad(E)=28.586 E(BOND)=1777.146 E(ANGL)=1492.720 | | E(DIHE)=787.688 E(IMPR)=1187.220 E(VDW )=483.792 E(ELEC)=-18672.625 | | E(HARM)=1231.756 E(CDIH)=1.131 E(NOE )=2.190 E(SANI)=18.674 | ------------------------------------------------------------------------------- NBONDS: found 571277 intra-atom interactions NBONDS: found 571528 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-6736.297 E(kin)=4974.090 temperature=301.267 | | Etotal =-11710.387 grad(E)=28.364 E(BOND)=1713.217 E(ANGL)=1489.511 | | E(DIHE)=774.166 E(IMPR)=1195.407 E(VDW )=530.541 E(ELEC)=-18685.911 | | E(HARM)=1253.045 E(CDIH)=2.044 E(NOE )=1.070 E(SANI)=16.523 | ------------------------------------------------------------------------------- NBONDS: found 571760 intra-atom interactions NBONDS: found 571633 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-6805.652 E(kin)=4966.417 temperature=300.802 | | Etotal =-11772.069 grad(E)=28.729 E(BOND)=1767.137 E(ANGL)=1499.621 | | E(DIHE)=782.642 E(IMPR)=1187.931 E(VDW )=558.201 E(ELEC)=-18780.085 | | E(HARM)=1189.976 E(CDIH)=2.105 E(NOE )=3.047 E(SANI)=17.355 | ------------------------------------------------------------------------------- NBONDS: found 571477 intra-atom interactions NBONDS: found 571323 intra-atom interactions NBONDS: found 571235 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-6776.802 E(kin)=5057.884 temperature=306.342 | | Etotal =-11834.687 grad(E)=28.291 E(BOND)=1757.635 E(ANGL)=1418.902 | | E(DIHE)=789.482 E(IMPR)=1187.619 E(VDW )=503.429 E(ELEC)=-18672.930 | | E(HARM)=1159.377 E(CDIH)=0.866 E(NOE )=2.241 E(SANI)=18.693 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.24670 -0.41612 0.05648 velocity [A/ps] : -0.03065 0.01769 -0.01592 ang. mom. [amu A/ps] :-391572.03390 5686.85090-180441.67709 kin. ener. [Kcal/mol] : 0.99649 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02114 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 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 = $kharm) (not name h* ) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {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] : -0.24670 -0.41612 0.05648 velocity [A/ps] : 0.01831 -0.01423 0.00615 ang. mom. [amu A/ps] :-108712.14774-497989.55657 31974.84202 kin. ener. [Kcal/mol] : 0.38105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.24670 -0.41612 0.05648 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)=-6401.267 E(kin)=6592.796 temperature=399.307 | | Etotal =-12994.063 grad(E)=27.798 E(BOND)=1757.635 E(ANGL)=1418.902 | | E(DIHE)=789.482 E(IMPR)=1187.619 E(VDW )=503.429 E(ELEC)=-18672.930 | | E(HARM)=0.000 E(CDIH)=0.866 E(NOE )=2.241 E(SANI)=18.693 | ------------------------------------------------------------------------------- NBONDS: found 571552 intra-atom interactions NBONDS: found 571873 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3573.325 E(kin)=6351.371 temperature=384.685 | | Etotal =-9924.696 grad(E)=34.851 E(BOND)=2171.441 E(ANGL)=1998.469 | | E(DIHE)=802.729 E(IMPR)=1214.431 E(VDW )=440.438 E(ELEC)=-18282.241 | | E(HARM)=1700.599 E(CDIH)=1.484 E(NOE )=5.030 E(SANI)=22.924 | ------------------------------------------------------------------------------- NBONDS: found 572412 intra-atom interactions NBONDS: found 572692 intra-atom interactions NBONDS: found 572666 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3423.139 E(kin)=6771.172 temperature=410.111 | | Etotal =-10194.311 grad(E)=33.136 E(BOND)=2296.854 E(ANGL)=1848.111 | | E(DIHE)=796.799 E(IMPR)=1205.589 E(VDW )=559.391 E(ELEC)=-18456.806 | | E(HARM)=1533.360 E(CDIH)=1.815 E(NOE )=5.013 E(SANI)=15.562 | ------------------------------------------------------------------------------- NBONDS: found 572091 intra-atom interactions NBONDS: found 571628 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3448.506 E(kin)=6621.069 temperature=401.020 | | Etotal =-10069.575 grad(E)=33.789 E(BOND)=2349.048 E(ANGL)=1846.181 | | E(DIHE)=805.761 E(IMPR)=1190.913 E(VDW )=546.344 E(ELEC)=-18349.910 | | E(HARM)=1518.688 E(CDIH)=2.580 E(NOE )=3.507 E(SANI)=17.314 | ------------------------------------------------------------------------------- NBONDS: found 571323 intra-atom interactions NBONDS: found 571099 intra-atom interactions NBONDS: found 571526 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3433.495 E(kin)=6643.166 temperature=402.358 | | Etotal =-10076.661 grad(E)=34.193 E(BOND)=2296.043 E(ANGL)=1956.775 | | E(DIHE)=807.280 E(IMPR)=1186.365 E(VDW )=573.921 E(ELEC)=-18411.917 | | E(HARM)=1483.716 E(CDIH)=0.500 E(NOE )=9.133 E(SANI)=21.522 | ------------------------------------------------------------------------------- NBONDS: found 571642 intra-atom interactions NBONDS: found 571950 intra-atom interactions NBONDS: found 572202 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3468.278 E(kin)=6693.511 temperature=405.407 | | Etotal =-10161.790 grad(E)=33.656 E(BOND)=2366.563 E(ANGL)=1844.788 | | E(DIHE)=794.980 E(IMPR)=1183.905 E(VDW )=539.661 E(ELEC)=-18472.836 | | E(HARM)=1553.230 E(CDIH)=3.328 E(NOE )=6.016 E(SANI)=18.576 | ------------------------------------------------------------------------------- NBONDS: found 572135 intra-atom interactions NBONDS: found 572046 intra-atom interactions NBONDS: found 571667 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3520.634 E(kin)=6607.830 temperature=400.218 | | Etotal =-10128.464 grad(E)=33.775 E(BOND)=2323.539 E(ANGL)=1858.854 | | E(DIHE)=797.962 E(IMPR)=1187.971 E(VDW )=498.439 E(ELEC)=-18352.874 | | E(HARM)=1532.360 E(CDIH)=2.393 E(NOE )=5.527 E(SANI)=17.364 | ------------------------------------------------------------------------------- NBONDS: found 571321 intra-atom interactions NBONDS: found 571308 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3438.263 E(kin)=6620.720 temperature=400.999 | | Etotal =-10058.983 grad(E)=34.425 E(BOND)=2308.107 E(ANGL)=1895.664 | | E(DIHE)=800.744 E(IMPR)=1217.870 E(VDW )=535.782 E(ELEC)=-18356.809 | | E(HARM)=1511.651 E(CDIH)=2.861 E(NOE )=5.512 E(SANI)=19.634 | ------------------------------------------------------------------------------- NBONDS: found 571501 intra-atom interactions NBONDS: found 571483 intra-atom interactions NBONDS: found 571612 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3481.298 E(kin)=6727.558 temperature=407.470 | | Etotal =-10208.856 grad(E)=33.451 E(BOND)=2327.430 E(ANGL)=1757.819 | | E(DIHE)=807.578 E(IMPR)=1213.644 E(VDW )=543.768 E(ELEC)=-18391.035 | | E(HARM)=1506.336 E(CDIH)=3.965 E(NOE )=5.690 E(SANI)=15.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.24676 -0.41749 0.05482 velocity [A/ps] : -0.00760 -0.00354 -0.03021 ang. mom. [amu A/ps] :-209429.91668 -61571.19588 16973.62383 kin. ener. [Kcal/mol] : 0.65067 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01867 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 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 = $kharm) (not name h* ) SELRPN: 2215 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {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] : -0.24676 -0.41749 0.05482 velocity [A/ps] : -0.07540 -0.05883 0.02295 ang. mom. [amu A/ps] :-323759.64879-435223.67806 163741.04738 kin. ener. [Kcal/mol] : 6.40300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.24676 -0.41749 0.05482 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)=-3545.811 E(kin)=8169.381 temperature=494.797 | | Etotal =-11715.192 grad(E)=32.937 E(BOND)=2327.430 E(ANGL)=1757.819 | | E(DIHE)=807.578 E(IMPR)=1213.644 E(VDW )=543.768 E(ELEC)=-18391.035 | | E(HARM)=0.000 E(CDIH)=3.965 E(NOE )=5.690 E(SANI)=15.947 | ------------------------------------------------------------------------------- NBONDS: found 571606 intra-atom interactions NBONDS: found 571750 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-259.597 E(kin)=7945.351 temperature=481.228 | | Etotal =-8204.948 grad(E)=39.377 E(BOND)=2715.773 E(ANGL)=2395.098 | | E(DIHE)=809.877 E(IMPR)=1250.646 E(VDW )=415.182 E(ELEC)=-17883.552 | | E(HARM)=2063.322 E(CDIH)=0.998 E(NOE )=7.760 E(SANI)=19.948 | ------------------------------------------------------------------------------- NBONDS: found 572112 intra-atom interactions NBONDS: found 572663 intra-atom interactions NBONDS: found 572948 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-83.844 E(kin)=8433.153 temperature=510.773 | | Etotal =-8516.998 grad(E)=37.627 E(BOND)=2851.115 E(ANGL)=2245.444 | | E(DIHE)=796.506 E(IMPR)=1214.604 E(VDW )=519.558 E(ELEC)=-18001.513 | | E(HARM)=1826.618 E(CDIH)=4.919 E(NOE )=6.208 E(SANI)=19.544 | ------------------------------------------------------------------------------- NBONDS: found 573175 intra-atom interactions NBONDS: found 573061 intra-atom interactions NBONDS: found 572539 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-210.688 E(kin)=8329.335 temperature=504.485 | | Etotal =-8540.023 grad(E)=38.346 E(BOND)=2894.031 E(ANGL)=2259.797 | | E(DIHE)=811.735 E(IMPR)=1215.213 E(VDW )=574.341 E(ELEC)=-18072.334 | | E(HARM)=1748.016 E(CDIH)=1.919 E(NOE )=7.658 E(SANI)=19.602 | ------------------------------------------------------------------------------- NBONDS: found 572141 intra-atom interactions NBONDS: found 571812 intra-atom interactions NBONDS: found 571372 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-95.674 E(kin)=8278.359 temperature=501.397 | | Etotal =-8374.033 grad(E)=38.559 E(BOND)=2878.063 E(ANGL)=2339.560 | | E(DIHE)=827.562 E(IMPR)=1208.447 E(VDW )=591.035 E(ELEC)=-18115.303 | | E(HARM)=1866.369 E(CDIH)=4.599 E(NOE )=3.449 E(SANI)=22.187 | ------------------------------------------------------------------------------- NBONDS: found 571502 intra-atom interactions NBONDS: found 572009 intra-atom interactions NBONDS: found 572176 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-163.897 E(kin)=8297.482 temperature=502.556 | | Etotal =-8461.379 grad(E)=38.258 E(BOND)=2902.530 E(ANGL)=2327.228 | | E(DIHE)=813.001 E(IMPR)=1224.725 E(VDW )=582.651 E(ELEC)=-18164.977 | | E(HARM)=1826.339 E(CDIH)=4.644 E(NOE )=5.829 E(SANI)=16.651 | ------------------------------------------------------------------------------- NBONDS: found 572504 intra-atom interactions NBONDS: found 572762 intra-atom interactions NBONDS: found 572708 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-174.569 E(kin)=8297.960 temperature=502.584 | | Etotal =-8472.528 grad(E)=37.733 E(BOND)=2799.184 E(ANGL)=2314.256 | | E(DIHE)=817.550 E(IMPR)=1227.891 E(VDW )=589.798 E(ELEC)=-18174.975 | | E(HARM)=1925.058 E(CDIH)=1.981 E(NOE )=6.690 E(SANI)=20.038 | ------------------------------------------------------------------------------- NBONDS: found 572591 intra-atom interactions NBONDS: found 572388 intra-atom interactions NBONDS: found 572135 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-77.048 E(kin)=8261.939 temperature=500.403 | | Etotal =-8338.987 grad(E)=38.849 E(BOND)=2822.926 E(ANGL)=2316.209 | | E(DIHE)=795.156 E(IMPR)=1207.139 E(VDW )=535.506 E(ELEC)=-17929.151 | | E(HARM)=1875.750 E(CDIH)=7.278 E(NOE )=7.325 E(SANI)=22.874 | ------------------------------------------------------------------------------- NBONDS: found 571945 intra-atom interactions NBONDS: found 572053 intra-atom interactions NBONDS: found 572196 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-169.503 E(kin)=8417.308 temperature=509.813 | | Etotal =-8586.811 grad(E)=37.942 E(BOND)=2788.030 E(ANGL)=2308.067 | | E(DIHE)=811.571 E(IMPR)=1205.100 E(VDW )=586.629 E(ELEC)=-18134.594 | | E(HARM)=1820.477 E(CDIH)=3.936 E(NOE )=4.863 E(SANI)=19.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.03551 0.00774 0.03447 ang. mom. [amu A/ps] : 812151.49579 346797.38732-222455.08845 kin. ener. [Kcal/mol] : 1.66044 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01963 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refy=y) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (refz=z) (all) SELRPN: 5539 atoms have been selected out of 5539 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=$heatingc timest=$timestepheat {ps} CNSsolve> temperature=$bath tcoupling = true CNSsolve> nprint=50 CNSsolve> end CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) CNSsolve> if ($critical > 5. ) then CNSsolve> display ** rerun job with smaller timestep in heating, currently is: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=$timestephot {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.00031 -0.00188 -0.00702 ang. mom. [amu A/ps] : 28162.96088-136753.30134-141985.00423 kin. ener. [Kcal/mol] : 0.03503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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 10309 exclusions and 5857 interactions(1-4) NBONDS: found 572412 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1405.692 E(kin)=8190.024 temperature=496.047 | | Etotal =-9595.716 grad(E)=37.479 E(BOND)=2788.030 E(ANGL)=2308.067 | | E(DIHE)=1623.143 E(IMPR)=1205.100 E(VDW )=586.629 E(ELEC)=-18134.594 | | E(HARM)=0.000 E(CDIH)=3.936 E(NOE )=4.863 E(SANI)=19.110 | ------------------------------------------------------------------------------- NBONDS: found 572483 intra-atom interactions NBONDS: found 572744 intra-atom interactions NBONDS: found 573187 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1112.753 E(kin)=8349.818 temperature=505.725 | | Etotal =-9462.571 grad(E)=37.520 E(BOND)=2612.597 E(ANGL)=2448.824 | | E(DIHE)=1546.944 E(IMPR)=1221.150 E(VDW )=622.201 E(ELEC)=-17944.759 | | E(HARM)=0.000 E(CDIH)=3.402 E(NOE )=7.809 E(SANI)=19.260 | ------------------------------------------------------------------------------- NBONDS: found 573604 intra-atom interactions NBONDS: found 574425 intra-atom interactions NBONDS: found 574977 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1395.256 E(kin)=8315.627 temperature=503.655 | | Etotal =-9710.883 grad(E)=35.625 E(BOND)=2802.714 E(ANGL)=2251.063 | | E(DIHE)=1476.522 E(IMPR)=1247.525 E(VDW )=428.756 E(ELEC)=-17951.317 | | E(HARM)=0.000 E(CDIH)=7.438 E(NOE )=5.977 E(SANI)=20.438 | ------------------------------------------------------------------------------- NBONDS: found 575915 intra-atom interactions NBONDS: found 576756 intra-atom interactions NBONDS: found 578195 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1617.445 E(kin)=8127.849 temperature=492.281 | | Etotal =-9745.294 grad(E)=37.417 E(BOND)=2807.974 E(ANGL)=2402.352 | | E(DIHE)=1474.766 E(IMPR)=1262.514 E(VDW )=353.749 E(ELEC)=-18096.355 | | E(HARM)=0.000 E(CDIH)=15.976 E(NOE )=14.498 E(SANI)=19.232 | ------------------------------------------------------------------------------- NBONDS: found 579356 intra-atom interactions NBONDS: found 580590 intra-atom interactions NBONDS: found 581866 intra-atom interactions NBONDS: found 583245 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1808.861 E(kin)=8409.461 temperature=509.338 | | Etotal =-10218.322 grad(E)=36.194 E(BOND)=2643.617 E(ANGL)=2288.806 | | E(DIHE)=1482.762 E(IMPR)=1277.347 E(VDW )=399.023 E(ELEC)=-18352.830 | | E(HARM)=0.000 E(CDIH)=4.801 E(NOE )=16.102 E(SANI)=22.051 | ------------------------------------------------------------------------------- NBONDS: found 584470 intra-atom interactions NBONDS: found 586415 intra-atom interactions NBONDS: found 587969 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2067.510 E(kin)=8276.825 temperature=501.304 | | Etotal =-10344.335 grad(E)=35.735 E(BOND)=2653.884 E(ANGL)=2283.327 | | E(DIHE)=1496.724 E(IMPR)=1276.982 E(VDW )=389.007 E(ELEC)=-18500.299 | | E(HARM)=0.000 E(CDIH)=5.090 E(NOE )=30.770 E(SANI)=20.180 | ------------------------------------------------------------------------------- NBONDS: found 590122 intra-atom interactions NBONDS: found 591735 intra-atom interactions NBONDS: found 593560 intra-atom interactions NBONDS: found 595567 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2357.340 E(kin)=8281.545 temperature=501.590 | | Etotal =-10638.885 grad(E)=35.975 E(BOND)=2546.158 E(ANGL)=2355.338 | | E(DIHE)=1476.882 E(IMPR)=1277.224 E(VDW )=579.920 E(ELEC)=-18933.659 | | E(HARM)=0.000 E(CDIH)=10.367 E(NOE )=28.434 E(SANI)=20.451 | ------------------------------------------------------------------------------- NBONDS: found 597919 intra-atom interactions NBONDS: found 600711 intra-atom interactions NBONDS: found 603100 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2577.203 E(kin)=8325.151 temperature=504.231 | | Etotal =-10902.355 grad(E)=35.722 E(BOND)=2544.713 E(ANGL)=2252.210 | | E(DIHE)=1489.179 E(IMPR)=1270.558 E(VDW )=549.577 E(ELEC)=-19055.487 | | E(HARM)=0.000 E(CDIH)=7.720 E(NOE )=21.248 E(SANI)=17.927 | ------------------------------------------------------------------------------- NBONDS: found 605235 intra-atom interactions NBONDS: found 607989 intra-atom interactions NBONDS: found 610203 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2653.554 E(kin)=8355.772 temperature=506.086 | | Etotal =-11009.326 grad(E)=34.513 E(BOND)=2505.169 E(ANGL)=2301.285 | | E(DIHE)=1478.853 E(IMPR)=1276.762 E(VDW )=440.365 E(ELEC)=-19053.232 | | E(HARM)=0.000 E(CDIH)=2.916 E(NOE )=18.668 E(SANI)=19.886 | ------------------------------------------------------------------------------- NBONDS: found 612364 intra-atom interactions NBONDS: found 614850 intra-atom interactions NBONDS: found 617035 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2842.630 E(kin)=8216.022 temperature=497.622 | | Etotal =-11058.652 grad(E)=35.695 E(BOND)=2563.022 E(ANGL)=2323.276 | | E(DIHE)=1440.796 E(IMPR)=1269.752 E(VDW )=435.482 E(ELEC)=-19146.469 | | E(HARM)=0.000 E(CDIH)=11.532 E(NOE )=21.207 E(SANI)=22.750 | ------------------------------------------------------------------------------- NBONDS: found 619740 intra-atom interactions NBONDS: found 621894 intra-atom interactions NBONDS: found 624166 intra-atom interactions NBONDS: found 626665 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-2932.907 E(kin)=8324.700 temperature=504.204 | | Etotal =-11257.607 grad(E)=34.837 E(BOND)=2541.627 E(ANGL)=2233.684 | | E(DIHE)=1477.648 E(IMPR)=1264.554 E(VDW )=428.172 E(ELEC)=-19245.832 | | E(HARM)=0.000 E(CDIH)=5.466 E(NOE )=16.853 E(SANI)=20.222 | ------------------------------------------------------------------------------- NBONDS: found 629059 intra-atom interactions NBONDS: found 631484 intra-atom interactions NBONDS: found 633828 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3043.524 E(kin)=8283.860 temperature=501.730 | | Etotal =-11327.384 grad(E)=34.969 E(BOND)=2511.781 E(ANGL)=2257.195 | | E(DIHE)=1478.557 E(IMPR)=1297.204 E(VDW )=495.969 E(ELEC)=-19420.898 | | E(HARM)=0.000 E(CDIH)=12.232 E(NOE )=18.560 E(SANI)=22.018 | ------------------------------------------------------------------------------- NBONDS: found 636284 intra-atom interactions NBONDS: found 638815 intra-atom interactions NBONDS: found 641297 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3061.694 E(kin)=8290.936 temperature=502.159 | | Etotal =-11352.629 grad(E)=35.168 E(BOND)=2444.628 E(ANGL)=2294.844 | | E(DIHE)=1463.185 E(IMPR)=1289.814 E(VDW )=395.055 E(ELEC)=-19291.964 | | E(HARM)=0.000 E(CDIH)=17.692 E(NOE )=12.777 E(SANI)=21.339 | ------------------------------------------------------------------------------- NBONDS: found 643928 intra-atom interactions NBONDS: found 646520 intra-atom interactions NBONDS: found 649055 intra-atom interactions NBONDS: found 651768 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3118.810 E(kin)=8240.477 temperature=499.103 | | Etotal =-11359.287 grad(E)=35.202 E(BOND)=2478.939 E(ANGL)=2260.479 | | E(DIHE)=1472.910 E(IMPR)=1265.931 E(VDW )=429.282 E(ELEC)=-19321.492 | | E(HARM)=0.000 E(CDIH)=7.004 E(NOE )=22.586 E(SANI)=25.075 | ------------------------------------------------------------------------------- NBONDS: found 654321 intra-atom interactions NBONDS: found 656886 intra-atom interactions NBONDS: found 659822 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3270.116 E(kin)=8245.826 temperature=499.427 | | Etotal =-11515.942 grad(E)=34.830 E(BOND)=2469.687 E(ANGL)=2317.745 | | E(DIHE)=1471.551 E(IMPR)=1250.767 E(VDW )=335.229 E(ELEC)=-19415.938 | | E(HARM)=0.000 E(CDIH)=11.409 E(NOE )=17.823 E(SANI)=25.786 | ------------------------------------------------------------------------------- NBONDS: found 662665 intra-atom interactions NBONDS: found 665405 intra-atom interactions NBONDS: found 668019 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3294.622 E(kin)=8289.578 temperature=502.077 | | Etotal =-11584.200 grad(E)=34.844 E(BOND)=2500.599 E(ANGL)=2259.078 | | E(DIHE)=1438.525 E(IMPR)=1279.981 E(VDW )=427.286 E(ELEC)=-19541.696 | | E(HARM)=0.000 E(CDIH)=8.194 E(NOE )=22.165 E(SANI)=21.668 | ------------------------------------------------------------------------------- NBONDS: found 670692 intra-atom interactions NBONDS: found 673592 intra-atom interactions NBONDS: found 675894 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3385.392 E(kin)=8261.982 temperature=500.405 | | Etotal =-11647.375 grad(E)=34.494 E(BOND)=2465.583 E(ANGL)=2257.773 | | E(DIHE)=1419.730 E(IMPR)=1285.536 E(VDW )=334.631 E(ELEC)=-19466.409 | | E(HARM)=0.000 E(CDIH)=11.861 E(NOE )=18.678 E(SANI)=25.241 | ------------------------------------------------------------------------------- NBONDS: found 678276 intra-atom interactions NBONDS: found 681056 intra-atom interactions NBONDS: found 683546 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3405.798 E(kin)=8267.521 temperature=500.741 | | Etotal =-11673.319 grad(E)=34.454 E(BOND)=2406.025 E(ANGL)=2253.159 | | E(DIHE)=1438.544 E(IMPR)=1287.179 E(VDW )=354.722 E(ELEC)=-19474.990 | | E(HARM)=0.000 E(CDIH)=10.171 E(NOE )=25.331 E(SANI)=26.539 | ------------------------------------------------------------------------------- NBONDS: found 685593 intra-atom interactions NBONDS: found 688080 intra-atom interactions NBONDS: found 689951 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3370.506 E(kin)=8247.632 temperature=499.536 | | Etotal =-11618.138 grad(E)=34.280 E(BOND)=2392.387 E(ANGL)=2243.551 | | E(DIHE)=1480.750 E(IMPR)=1288.046 E(VDW )=415.285 E(ELEC)=-19487.896 | | E(HARM)=0.000 E(CDIH)=3.146 E(NOE )=20.689 E(SANI)=25.905 | ------------------------------------------------------------------------------- NBONDS: found 692219 intra-atom interactions NBONDS: found 694204 intra-atom interactions NBONDS: found 696119 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3460.811 E(kin)=8259.768 temperature=500.271 | | Etotal =-11720.578 grad(E)=34.405 E(BOND)=2416.208 E(ANGL)=2289.744 | | E(DIHE)=1453.086 E(IMPR)=1262.763 E(VDW )=312.087 E(ELEC)=-19498.535 | | E(HARM)=0.000 E(CDIH)=4.867 E(NOE )=18.433 E(SANI)=20.770 | ------------------------------------------------------------------------------- NBONDS: found 698093 intra-atom interactions NBONDS: found 699827 intra-atom interactions NBONDS: found 701261 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3430.630 E(kin)=8156.038 temperature=493.989 | | Etotal =-11586.668 grad(E)=34.800 E(BOND)=2395.628 E(ANGL)=2307.297 | | E(DIHE)=1448.786 E(IMPR)=1276.755 E(VDW )=330.698 E(ELEC)=-19392.999 | | E(HARM)=0.000 E(CDIH)=3.438 E(NOE )=22.481 E(SANI)=21.248 | ------------------------------------------------------------------------------- NBONDS: found 702725 intra-atom interactions NBONDS: found 704498 intra-atom interactions NBONDS: found 706223 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3468.522 E(kin)=8299.251 temperature=502.663 | | Etotal =-11767.773 grad(E)=34.004 E(BOND)=2429.781 E(ANGL)=2229.517 | | E(DIHE)=1437.671 E(IMPR)=1258.153 E(VDW )=308.774 E(ELEC)=-19471.934 | | E(HARM)=0.000 E(CDIH)=3.259 E(NOE )=13.621 E(SANI)=23.385 | ------------------------------------------------------------------------------- NBONDS: found 707803 intra-atom interactions NBONDS: found 709313 intra-atom interactions NBONDS: found 710645 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3554.472 E(kin)=8163.539 temperature=494.443 | | Etotal =-11718.011 grad(E)=34.705 E(BOND)=2511.111 E(ANGL)=2256.221 | | E(DIHE)=1438.585 E(IMPR)=1273.276 E(VDW )=297.920 E(ELEC)=-19540.223 | | E(HARM)=0.000 E(CDIH)=9.699 E(NOE )=14.886 E(SANI)=20.514 | ------------------------------------------------------------------------------- NBONDS: found 712097 intra-atom interactions NBONDS: found 713289 intra-atom interactions NBONDS: found 714282 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3629.312 E(kin)=8288.536 temperature=502.014 | | Etotal =-11917.848 grad(E)=34.354 E(BOND)=2437.336 E(ANGL)=2228.172 | | E(DIHE)=1433.835 E(IMPR)=1267.845 E(VDW )=334.683 E(ELEC)=-19662.168 | | E(HARM)=0.000 E(CDIH)=8.532 E(NOE )=15.194 E(SANI)=18.723 | ------------------------------------------------------------------------------- NBONDS: found 715167 intra-atom interactions NBONDS: found 716122 intra-atom interactions NBONDS: found 716893 intra-atom interactions NBONDS: found 717696 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3638.104 E(kin)=8241.583 temperature=499.170 | | Etotal =-11879.686 grad(E)=34.137 E(BOND)=2487.517 E(ANGL)=2224.785 | | E(DIHE)=1437.471 E(IMPR)=1259.622 E(VDW )=320.840 E(ELEC)=-19653.429 | | E(HARM)=0.000 E(CDIH)=6.242 E(NOE )=17.376 E(SANI)=19.890 | ------------------------------------------------------------------------------- NBONDS: found 718712 intra-atom interactions NBONDS: found 719561 intra-atom interactions NBONDS: found 720317 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3573.575 E(kin)=8145.322 temperature=493.340 | | Etotal =-11718.897 grad(E)=34.611 E(BOND)=2460.982 E(ANGL)=2314.217 | | E(DIHE)=1439.687 E(IMPR)=1271.556 E(VDW )=163.277 E(ELEC)=-19425.469 | | E(HARM)=0.000 E(CDIH)=5.194 E(NOE )=29.849 E(SANI)=21.810 | ------------------------------------------------------------------------------- NBONDS: found 720977 intra-atom interactions NBONDS: found 721471 intra-atom interactions NBONDS: found 722201 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3624.847 E(kin)=8250.832 temperature=499.730 | | Etotal =-11875.679 grad(E)=34.333 E(BOND)=2351.190 E(ANGL)=2297.707 | | E(DIHE)=1441.919 E(IMPR)=1281.504 E(VDW )=127.564 E(ELEC)=-19431.459 | | E(HARM)=0.000 E(CDIH)=11.895 E(NOE )=20.028 E(SANI)=23.973 | ------------------------------------------------------------------------------- NBONDS: found 723300 intra-atom interactions NBONDS: found 723961 intra-atom interactions NBONDS: found 724248 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3568.217 E(kin)=8356.825 temperature=506.150 | | Etotal =-11925.042 grad(E)=34.002 E(BOND)=2340.919 E(ANGL)=2253.232 | | E(DIHE)=1455.527 E(IMPR)=1281.459 E(VDW )=203.527 E(ELEC)=-19512.288 | | E(HARM)=0.000 E(CDIH)=10.826 E(NOE )=20.734 E(SANI)=21.022 | ------------------------------------------------------------------------------- NBONDS: found 724849 intra-atom interactions NBONDS: found 725357 intra-atom interactions NBONDS: found 726079 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3633.327 E(kin)=8205.477 temperature=496.983 | | Etotal =-11838.803 grad(E)=34.145 E(BOND)=2406.963 E(ANGL)=2300.315 | | E(DIHE)=1450.923 E(IMPR)=1277.162 E(VDW )=150.752 E(ELEC)=-19483.830 | | E(HARM)=0.000 E(CDIH)=12.091 E(NOE )=22.168 E(SANI)=24.652 | ------------------------------------------------------------------------------- NBONDS: found 726655 intra-atom interactions NBONDS: found 727205 intra-atom interactions NBONDS: found 727420 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3673.689 E(kin)=8299.670 temperature=502.688 | | Etotal =-11973.358 grad(E)=33.705 E(BOND)=2382.443 E(ANGL)=2248.379 | | E(DIHE)=1447.293 E(IMPR)=1261.150 E(VDW )=117.269 E(ELEC)=-19475.566 | | E(HARM)=0.000 E(CDIH)=4.857 E(NOE )=16.857 E(SANI)=23.961 | ------------------------------------------------------------------------------- NBONDS: found 727937 intra-atom interactions NBONDS: found 728357 intra-atom interactions NBONDS: found 728623 intra-atom interactions NBONDS: found 728912 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-3589.453 E(kin)=8279.077 temperature=501.441 | | Etotal =-11868.530 grad(E)=34.170 E(BOND)=2414.680 E(ANGL)=2247.615 | | E(DIHE)=1444.955 E(IMPR)=1263.917 E(VDW )=182.127 E(ELEC)=-19469.250 | | E(HARM)=0.000 E(CDIH)=5.403 E(NOE )=19.215 E(SANI)=22.807 | ------------------------------------------------------------------------------- NBONDS: found 729426 intra-atom interactions NBONDS: found 729471 intra-atom interactions NBONDS: found 729635 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-3553.055 E(kin)=8268.360 temperature=500.792 | | Etotal =-11821.415 grad(E)=34.523 E(BOND)=2432.124 E(ANGL)=2278.087 | | E(DIHE)=1440.662 E(IMPR)=1279.394 E(VDW )=96.944 E(ELEC)=-19397.360 | | E(HARM)=0.000 E(CDIH)=4.206 E(NOE )=20.888 E(SANI)=23.641 | ------------------------------------------------------------------------------- NBONDS: found 729820 intra-atom interactions NBONDS: found 729823 intra-atom interactions NBONDS: found 729917 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-3598.567 E(kin)=8288.713 temperature=502.024 | | Etotal =-11887.280 grad(E)=33.948 E(BOND)=2328.560 E(ANGL)=2261.295 | | E(DIHE)=1438.839 E(IMPR)=1279.482 E(VDW )=143.870 E(ELEC)=-19384.698 | | E(HARM)=0.000 E(CDIH)=6.204 E(NOE )=14.622 E(SANI)=24.546 | ------------------------------------------------------------------------------- NBONDS: found 730106 intra-atom interactions NBONDS: found 730125 intra-atom interactions NBONDS: found 730058 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-3531.498 E(kin)=8250.573 temperature=499.714 | | Etotal =-11782.071 grad(E)=34.899 E(BOND)=2400.723 E(ANGL)=2300.204 | | E(DIHE)=1439.939 E(IMPR)=1271.260 E(VDW )=-61.955 E(ELEC)=-19186.983 | | E(HARM)=0.000 E(CDIH)=11.859 E(NOE )=18.469 E(SANI)=24.414 | ------------------------------------------------------------------------------- NBONDS: found 730026 intra-atom interactions NBONDS: found 730102 intra-atom interactions NBONDS: found 730037 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3575.075 E(kin)=8240.495 temperature=499.104 | | Etotal =-11815.570 grad(E)=34.219 E(BOND)=2394.806 E(ANGL)=2301.953 | | E(DIHE)=1450.603 E(IMPR)=1275.401 E(VDW )=84.743 E(ELEC)=-19374.400 | | E(HARM)=0.000 E(CDIH)=10.204 E(NOE )=16.239 E(SANI)=24.883 | ------------------------------------------------------------------------------- NBONDS: found 729977 intra-atom interactions NBONDS: found 729992 intra-atom interactions NBONDS: found 729827 intra-atom interactions NBONDS: found 729754 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3583.388 E(kin)=8245.854 temperature=499.429 | | Etotal =-11829.242 grad(E)=34.242 E(BOND)=2381.971 E(ANGL)=2317.285 | | E(DIHE)=1452.473 E(IMPR)=1280.362 E(VDW )=161.213 E(ELEC)=-19468.623 | | E(HARM)=0.000 E(CDIH)=7.832 E(NOE )=14.660 E(SANI)=23.586 | ------------------------------------------------------------------------------- NBONDS: found 729408 intra-atom interactions NBONDS: found 729446 intra-atom interactions NBONDS: found 729007 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-3574.403 E(kin)=8246.646 temperature=499.477 | | Etotal =-11821.049 grad(E)=34.414 E(BOND)=2471.473 E(ANGL)=2255.486 | | E(DIHE)=1456.526 E(IMPR)=1292.280 E(VDW )=126.979 E(ELEC)=-19472.399 | | E(HARM)=0.000 E(CDIH)=3.558 E(NOE )=19.846 E(SANI)=25.200 | ------------------------------------------------------------------------------- NBONDS: found 728621 intra-atom interactions NBONDS: found 728464 intra-atom interactions NBONDS: found 728214 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3603.171 E(kin)=8240.922 temperature=499.130 | | Etotal =-11844.093 grad(E)=34.233 E(BOND)=2399.672 E(ANGL)=2296.594 | | E(DIHE)=1441.307 E(IMPR)=1267.123 E(VDW )=147.173 E(ELEC)=-19451.013 | | E(HARM)=0.000 E(CDIH)=1.325 E(NOE )=32.969 E(SANI)=20.757 | ------------------------------------------------------------------------------- NBONDS: found 727819 intra-atom interactions NBONDS: found 727565 intra-atom interactions NBONDS: found 727259 intra-atom interactions NBONDS: found 726971 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3572.513 E(kin)=8252.190 temperature=499.812 | | Etotal =-11824.703 grad(E)=34.414 E(BOND)=2412.807 E(ANGL)=2339.846 | | E(DIHE)=1445.208 E(IMPR)=1284.559 E(VDW )=129.621 E(ELEC)=-19491.778 | | E(HARM)=0.000 E(CDIH)=9.354 E(NOE )=21.410 E(SANI)=24.271 | ------------------------------------------------------------------------------- NBONDS: found 726438 intra-atom interactions NBONDS: found 726401 intra-atom interactions NBONDS: found 726160 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3651.060 E(kin)=8225.360 temperature=498.187 | | Etotal =-11876.420 grad(E)=34.115 E(BOND)=2377.580 E(ANGL)=2287.999 | | E(DIHE)=1432.267 E(IMPR)=1282.396 E(VDW )=44.806 E(ELEC)=-19345.864 | | E(HARM)=0.000 E(CDIH)=3.884 E(NOE )=16.206 E(SANI)=24.305 | ------------------------------------------------------------------------------- NBONDS: found 725553 intra-atom interactions NBONDS: found 725072 intra-atom interactions NBONDS: found 724687 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3687.651 E(kin)=8264.185 temperature=500.539 | | Etotal =-11951.836 grad(E)=34.005 E(BOND)=2319.682 E(ANGL)=2341.807 | | E(DIHE)=1434.133 E(IMPR)=1272.797 E(VDW )=-4.064 E(ELEC)=-19372.395 | | E(HARM)=0.000 E(CDIH)=4.773 E(NOE )=26.197 E(SANI)=25.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 IGROup> end CNSsolve> CNSsolve> {* ------------------------------- cooling --------------------------------- *} 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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.116159E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.012 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.116159E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.012 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.00122 -0.03434 0.06721 ang. mom. [amu A/ps] : 191613.28014 10115.40594 -66917.30766 kin. ener. [Kcal/mol] : 3.77148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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 10309 exclusions and 5857 interactions(1-4) NBONDS: found 724307 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1950.446 E(kin)=8297.602 temperature=502.563 | | Etotal =-10248.048 grad(E)=34.555 E(BOND)=2319.682 E(ANGL)=2688.052 | | E(DIHE)=2151.200 E(IMPR)=1909.196 E(VDW )=-4.064 E(ELEC)=-19372.395 | | E(HARM)=0.000 E(CDIH)=4.773 E(NOE )=26.197 E(SANI)=29.312 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2032.811 E(kin)=8418.511 temperature=509.886 | | Etotal =-10451.322 grad(E)=34.661 E(BOND)=2589.997 E(ANGL)=2342.757 | | E(DIHE)=2102.587 E(IMPR)=1827.965 E(VDW )=-5.480 E(ELEC)=-19360.783 | | E(HARM)=0.000 E(CDIH)=5.642 E(NOE )=21.285 E(SANI)=24.709 | ------------------------------------------------------------------------------- NBONDS: found 724366 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2098.990 E(kin)=8307.063 temperature=503.136 | | Etotal =-10406.052 grad(E)=34.872 E(BOND)=2367.713 E(ANGL)=2498.743 | | E(DIHE)=2099.696 E(IMPR)=1813.425 E(VDW )=51.656 E(ELEC)=-19287.981 | | E(HARM)=0.000 E(CDIH)=11.074 E(NOE )=14.535 E(SANI)=25.086 | ------------------------------------------------------------------------------- NBONDS: found 724313 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2156.867 E(kin)=8286.467 temperature=501.888 | | Etotal =-10443.335 grad(E)=34.619 E(BOND)=2515.535 E(ANGL)=2366.649 | | E(DIHE)=2092.238 E(IMPR)=1847.366 E(VDW )=57.245 E(ELEC)=-19379.898 | | E(HARM)=0.000 E(CDIH)=4.113 E(NOE )=26.771 E(SANI)=26.646 | ------------------------------------------------------------------------------- NBONDS: found 724341 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2233.511 E(kin)=8372.909 temperature=507.124 | | Etotal =-10606.420 grad(E)=34.528 E(BOND)=2452.905 E(ANGL)=2370.032 | | E(DIHE)=2043.996 E(IMPR)=1844.750 E(VDW )=-19.250 E(ELEC)=-19353.648 | | E(HARM)=0.000 E(CDIH)=6.792 E(NOE )=26.513 E(SANI)=21.491 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2306.215 E(kin)=8230.257 temperature=498.484 | | Etotal =-10536.472 grad(E)=34.782 E(BOND)=2503.124 E(ANGL)=2417.381 | | E(DIHE)=2057.626 E(IMPR)=1823.516 E(VDW )=-23.291 E(ELEC)=-19363.376 | | E(HARM)=0.000 E(CDIH)=9.978 E(NOE )=14.836 E(SANI)=23.735 | ------------------------------------------------------------------------------- NBONDS: found 724410 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2312.915 E(kin)=8309.151 temperature=503.262 | | Etotal =-10622.066 grad(E)=34.207 E(BOND)=2426.488 E(ANGL)=2301.361 | | E(DIHE)=2067.049 E(IMPR)=1856.069 E(VDW )=5.629 E(ELEC)=-19324.759 | | E(HARM)=0.000 E(CDIH)=7.155 E(NOE )=15.641 E(SANI)=23.301 | ------------------------------------------------------------------------------- NBONDS: found 724385 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2326.817 E(kin)=8239.169 temperature=499.024 | | Etotal =-10565.986 grad(E)=34.636 E(BOND)=2451.399 E(ANGL)=2441.534 | | E(DIHE)=2049.185 E(IMPR)=1831.313 E(VDW )=-2.798 E(ELEC)=-19384.463 | | E(HARM)=0.000 E(CDIH)=8.260 E(NOE )=12.592 E(SANI)=26.992 | ------------------------------------------------------------------------------- NBONDS: found 724693 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2369.613 E(kin)=8187.953 temperature=495.922 | | Etotal =-10557.567 grad(E)=34.869 E(BOND)=2538.365 E(ANGL)=2324.523 | | E(DIHE)=2059.833 E(IMPR)=1813.441 E(VDW )=48.606 E(ELEC)=-19388.901 | | E(HARM)=0.000 E(CDIH)=5.255 E(NOE )=17.645 E(SANI)=23.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991843 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.134928E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.013 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.134928E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.013 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00541 0.01517 0.01250 ang. mom. [amu A/ps] :-175851.80733 236897.97176 12724.19036 kin. ener. [Kcal/mol] : 0.27506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-1452.745 E(kin)=7842.620 temperature=475.006 | | Etotal =-9295.365 grad(E)=35.479 E(BOND)=2538.365 E(ANGL)=2676.180 | | E(DIHE)=2059.833 E(IMPR)=2720.162 E(VDW )=48.606 E(ELEC)=-19388.901 | | E(HARM)=0.000 E(CDIH)=5.255 E(NOE )=17.645 E(SANI)=27.490 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1682.986 E(kin)=8179.040 temperature=495.382 | | Etotal =-9862.026 grad(E)=33.757 E(BOND)=2416.365 E(ANGL)=2310.799 | | E(DIHE)=2053.192 E(IMPR)=2650.370 E(VDW )=50.491 E(ELEC)=-19387.668 | | E(HARM)=0.000 E(CDIH)=7.709 E(NOE )=12.576 E(SANI)=24.141 | ------------------------------------------------------------------------------- NBONDS: found 725048 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1808.973 E(kin)=7918.541 temperature=479.604 | | Etotal =-9727.513 grad(E)=34.346 E(BOND)=2414.297 E(ANGL)=2431.928 | | E(DIHE)=2071.670 E(IMPR)=2617.497 E(VDW )=106.375 E(ELEC)=-19421.989 | | E(HARM)=0.000 E(CDIH)=5.369 E(NOE )=17.981 E(SANI)=29.359 | ------------------------------------------------------------------------------- NBONDS: found 725247 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1933.383 E(kin)=7911.665 temperature=479.188 | | Etotal =-9845.049 grad(E)=34.792 E(BOND)=2487.242 E(ANGL)=2313.320 | | E(DIHE)=2061.043 E(IMPR)=2668.661 E(VDW )=50.284 E(ELEC)=-19477.245 | | E(HARM)=0.000 E(CDIH)=11.092 E(NOE )=15.890 E(SANI)=24.665 | ------------------------------------------------------------------------------- NBONDS: found 725248 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2019.102 E(kin)=7964.238 temperature=482.372 | | Etotal =-9983.340 grad(E)=33.499 E(BOND)=2372.833 E(ANGL)=2310.621 | | E(DIHE)=2070.897 E(IMPR)=2646.199 E(VDW )=80.906 E(ELEC)=-19528.406 | | E(HARM)=0.000 E(CDIH)=10.115 E(NOE )=18.343 E(SANI)=35.151 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2057.714 E(kin)=7832.115 temperature=474.370 | | Etotal =-9889.828 grad(E)=34.492 E(BOND)=2420.922 E(ANGL)=2392.023 | | E(DIHE)=2062.049 E(IMPR)=2631.944 E(VDW )=107.846 E(ELEC)=-19564.624 | | E(HARM)=0.000 E(CDIH)=5.995 E(NOE )=24.655 E(SANI)=29.362 | ------------------------------------------------------------------------------- NBONDS: found 725337 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2104.839 E(kin)=7861.889 temperature=476.173 | | Etotal =-9966.728 grad(E)=34.227 E(BOND)=2481.265 E(ANGL)=2294.344 | | E(DIHE)=2057.612 E(IMPR)=2635.633 E(VDW )=43.024 E(ELEC)=-19534.107 | | E(HARM)=0.000 E(CDIH)=8.327 E(NOE )=17.712 E(SANI)=29.460 | ------------------------------------------------------------------------------- NBONDS: found 725403 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2134.381 E(kin)=7871.316 temperature=476.744 | | Etotal =-10005.697 grad(E)=33.742 E(BOND)=2437.148 E(ANGL)=2362.729 | | E(DIHE)=2061.422 E(IMPR)=2632.151 E(VDW )=3.879 E(ELEC)=-19553.703 | | E(HARM)=0.000 E(CDIH)=2.072 E(NOE )=19.002 E(SANI)=29.604 | ------------------------------------------------------------------------------- NBONDS: found 725615 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2152.290 E(kin)=7829.684 temperature=474.222 | | Etotal =-9981.974 grad(E)=34.357 E(BOND)=2426.749 E(ANGL)=2361.815 | | E(DIHE)=2084.665 E(IMPR)=2626.822 E(VDW )=-3.350 E(ELEC)=-19521.806 | | E(HARM)=0.000 E(CDIH)=7.355 E(NOE )=7.814 E(SANI)=27.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998363 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.156731E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.016 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.156731E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.016 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.00035 0.04393 -0.03180 ang. mom. [amu A/ps] : 396940.90788 286282.45985 -55088.86726 kin. ener. [Kcal/mol] : 1.94664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-762.181 E(kin)=7542.732 temperature=456.842 | | Etotal =-8304.913 grad(E)=35.061 E(BOND)=2426.749 E(ANGL)=2720.946 | | E(DIHE)=2084.665 E(IMPR)=3940.233 E(VDW )=-3.350 E(ELEC)=-19521.806 | | E(HARM)=0.000 E(CDIH)=7.355 E(NOE )=7.814 E(SANI)=32.480 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1072.581 E(kin)=7779.042 temperature=471.155 | | Etotal =-8851.623 grad(E)=33.813 E(BOND)=2385.354 E(ANGL)=2457.717 | | E(DIHE)=2063.992 E(IMPR)=3738.335 E(VDW )=-12.141 E(ELEC)=-19534.323 | | E(HARM)=0.000 E(CDIH)=3.592 E(NOE )=13.693 E(SANI)=32.158 | ------------------------------------------------------------------------------- NBONDS: found 725786 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1259.888 E(kin)=7516.686 temperature=455.265 | | Etotal =-8776.574 grad(E)=34.379 E(BOND)=2374.997 E(ANGL)=2496.010 | | E(DIHE)=2056.689 E(IMPR)=3757.272 E(VDW )=21.214 E(ELEC)=-19526.100 | | E(HARM)=0.000 E(CDIH)=4.042 E(NOE )=12.141 E(SANI)=27.161 | ------------------------------------------------------------------------------- NBONDS: found 725812 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1375.894 E(kin)=7563.786 temperature=458.118 | | Etotal =-8939.680 grad(E)=33.544 E(BOND)=2308.489 E(ANGL)=2312.019 | | E(DIHE)=2061.446 E(IMPR)=3774.106 E(VDW )=59.643 E(ELEC)=-19503.159 | | E(HARM)=0.000 E(CDIH)=2.712 E(NOE )=17.613 E(SANI)=27.452 | ------------------------------------------------------------------------------- NBONDS: found 725918 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1424.061 E(kin)=7481.587 temperature=453.139 | | Etotal =-8905.648 grad(E)=33.844 E(BOND)=2338.866 E(ANGL)=2412.325 | | E(DIHE)=2055.347 E(IMPR)=3729.869 E(VDW )=104.750 E(ELEC)=-19596.557 | | E(HARM)=0.000 E(CDIH)=7.037 E(NOE )=10.249 E(SANI)=32.465 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1518.688 E(kin)=7445.437 temperature=450.950 | | Etotal =-8964.125 grad(E)=33.878 E(BOND)=2291.769 E(ANGL)=2388.266 | | E(DIHE)=2052.937 E(IMPR)=3784.966 E(VDW )=89.348 E(ELEC)=-19616.258 | | E(HARM)=0.000 E(CDIH)=7.661 E(NOE )=11.959 E(SANI)=25.227 | ------------------------------------------------------------------------------- NBONDS: found 725917 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1586.645 E(kin)=7495.555 temperature=453.985 | | Etotal =-9082.200 grad(E)=33.411 E(BOND)=2340.769 E(ANGL)=2343.788 | | E(DIHE)=2051.359 E(IMPR)=3700.441 E(VDW )=44.187 E(ELEC)=-19610.810 | | E(HARM)=0.000 E(CDIH)=4.240 E(NOE )=16.492 E(SANI)=27.333 | ------------------------------------------------------------------------------- NBONDS: found 725992 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1622.781 E(kin)=7468.693 temperature=452.358 | | Etotal =-9091.474 grad(E)=33.550 E(BOND)=2338.247 E(ANGL)=2323.283 | | E(DIHE)=2013.017 E(IMPR)=3759.496 E(VDW )=1.944 E(ELEC)=-19580.547 | | E(HARM)=0.000 E(CDIH)=6.892 E(NOE )=18.907 E(SANI)=27.287 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1636.744 E(kin)=7377.831 temperature=446.855 | | Etotal =-9014.575 grad(E)=33.918 E(BOND)=2345.312 E(ANGL)=2368.793 | | E(DIHE)=2037.524 E(IMPR)=3770.385 E(VDW )=68.082 E(ELEC)=-19655.533 | | E(HARM)=0.000 E(CDIH)=7.294 E(NOE )=16.399 E(SANI)=27.170 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993011 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.182056E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.018 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.182056E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.018 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.05935 0.00086 -0.06006 ang. mom. [amu A/ps] : 222740.78665 73227.29192-229790.74238 kin. ener. [Kcal/mol] : 4.72010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=306.293 E(kin)=7067.757 temperature=428.075 | | Etotal =-6761.464 grad(E)=34.846 E(BOND)=2345.312 E(ANGL)=2732.321 | | E(DIHE)=2037.524 E(IMPR)=5655.577 E(VDW )=68.082 E(ELEC)=-19655.533 | | E(HARM)=0.000 E(CDIH)=7.294 E(NOE )=16.399 E(SANI)=31.560 | ------------------------------------------------------------------------------- NBONDS: found 725608 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-3.542 E(kin)=7309.632 temperature=442.724 | | Etotal =-7313.175 grad(E)=33.672 E(BOND)=2263.269 E(ANGL)=2610.368 | | E(DIHE)=2024.938 E(IMPR)=5254.063 E(VDW )=41.470 E(ELEC)=-19564.467 | | E(HARM)=0.000 E(CDIH)=7.371 E(NOE )=18.455 E(SANI)=31.358 | ------------------------------------------------------------------------------- NBONDS: found 725594 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-232.925 E(kin)=7135.193 temperature=432.159 | | Etotal =-7368.118 grad(E)=34.307 E(BOND)=2325.380 E(ANGL)=2368.614 | | E(DIHE)=2049.677 E(IMPR)=5433.551 E(VDW )=-5.045 E(ELEC)=-19594.752 | | E(HARM)=0.000 E(CDIH)=3.560 E(NOE )=23.833 E(SANI)=27.064 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-383.028 E(kin)=7159.262 temperature=433.617 | | Etotal =-7542.291 grad(E)=33.126 E(BOND)=2182.243 E(ANGL)=2443.324 | | E(DIHE)=2055.021 E(IMPR)=5342.617 E(VDW )=19.986 E(ELEC)=-19631.231 | | E(HARM)=0.000 E(CDIH)=5.199 E(NOE )=16.196 E(SANI)=24.354 | ------------------------------------------------------------------------------- NBONDS: found 725583 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-444.910 E(kin)=7138.915 temperature=432.384 | | Etotal =-7583.825 grad(E)=33.381 E(BOND)=2281.901 E(ANGL)=2452.001 | | E(DIHE)=2047.817 E(IMPR)=5276.998 E(VDW )=105.219 E(ELEC)=-19801.017 | | E(HARM)=0.000 E(CDIH)=11.250 E(NOE )=14.969 E(SANI)=27.038 | ------------------------------------------------------------------------------- NBONDS: found 725296 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-514.990 E(kin)=7036.409 temperature=426.176 | | Etotal =-7551.399 grad(E)=33.479 E(BOND)=2178.274 E(ANGL)=2348.193 | | E(DIHE)=2057.432 E(IMPR)=5474.491 E(VDW )=162.885 E(ELEC)=-19819.964 | | E(HARM)=0.000 E(CDIH)=2.774 E(NOE )=16.118 E(SANI)=28.398 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-591.875 E(kin)=7100.265 temperature=430.043 | | Etotal =-7692.140 grad(E)=33.131 E(BOND)=2268.029 E(ANGL)=2554.183 | | E(DIHE)=2039.695 E(IMPR)=5177.464 E(VDW )=66.987 E(ELEC)=-19843.938 | | E(HARM)=0.000 E(CDIH)=5.393 E(NOE )=12.322 E(SANI)=27.725 | ------------------------------------------------------------------------------- NBONDS: found 725297 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-666.243 E(kin)=7081.099 temperature=428.883 | | Etotal =-7747.342 grad(E)=33.334 E(BOND)=2232.981 E(ANGL)=2289.329 | | E(DIHE)=2028.884 E(IMPR)=5493.011 E(VDW )=-4.113 E(ELEC)=-19827.826 | | E(HARM)=0.000 E(CDIH)=1.627 E(NOE )=10.383 E(SANI)=28.381 | ------------------------------------------------------------------------------- NBONDS: found 725231 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-694.327 E(kin)=7057.343 temperature=427.444 | | Etotal =-7751.670 grad(E)=33.145 E(BOND)=2226.409 E(ANGL)=2514.662 | | E(DIHE)=2038.562 E(IMPR)=5273.051 E(VDW )=-18.655 E(ELEC)=-19825.411 | | E(HARM)=0.000 E(CDIH)=1.690 E(NOE )=13.153 E(SANI)=24.870 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00575 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.211474E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.021 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.211474E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.021 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.02204 -0.00413 -0.00685 ang. mom. [amu A/ps] : -17211.36501 409089.93703 128927.30666 kin. ener. [Kcal/mol] : 0.36377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=1845.252 E(kin)=6556.000 temperature=397.079 | | Etotal =-4710.748 grad(E)=34.153 E(BOND)=2226.409 E(ANGL)=2915.030 | | E(DIHE)=2038.562 E(IMPR)=7909.587 E(VDW )=-18.655 E(ELEC)=-19825.411 | | E(HARM)=0.000 E(CDIH)=1.690 E(NOE )=13.153 E(SANI)=28.889 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1618.040 E(kin)=6852.233 temperature=415.021 | | Etotal =-5234.193 grad(E)=32.775 E(BOND)=2263.708 E(ANGL)=2777.949 | | E(DIHE)=2034.592 E(IMPR)=7577.066 E(VDW )=-37.547 E(ELEC)=-19893.848 | | E(HARM)=0.000 E(CDIH)=5.729 E(NOE )=11.627 E(SANI)=26.531 | ------------------------------------------------------------------------------- NBONDS: found 725434 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=1456.954 E(kin)=6755.629 temperature=409.170 | | Etotal =-5298.675 grad(E)=33.015 E(BOND)=2251.899 E(ANGL)=2664.974 | | E(DIHE)=2033.809 E(IMPR)=7681.120 E(VDW )=3.968 E(ELEC)=-19983.236 | | E(HARM)=0.000 E(CDIH)=2.043 E(NOE )=14.179 E(SANI)=32.569 | ------------------------------------------------------------------------------- NBONDS: found 725969 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=1282.005 E(kin)=6693.515 temperature=405.408 | | Etotal =-5411.509 grad(E)=32.526 E(BOND)=2162.839 E(ANGL)=2635.272 | | E(DIHE)=2047.365 E(IMPR)=7633.780 E(VDW )=65.308 E(ELEC)=-19995.381 | | E(HARM)=0.000 E(CDIH)=3.339 E(NOE )=7.801 E(SANI)=28.165 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=1216.324 E(kin)=6747.761 temperature=408.693 | | Etotal =-5531.437 grad(E)=32.296 E(BOND)=2114.646 E(ANGL)=2565.012 | | E(DIHE)=2046.854 E(IMPR)=7586.268 E(VDW )=94.801 E(ELEC)=-19977.586 | | E(HARM)=0.000 E(CDIH)=4.214 E(NOE )=7.791 E(SANI)=26.563 | ------------------------------------------------------------------------------- NBONDS: found 726243 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=1157.186 E(kin)=6695.370 temperature=405.520 | | Etotal =-5538.184 grad(E)=32.617 E(BOND)=2108.896 E(ANGL)=2507.089 | | E(DIHE)=2046.309 E(IMPR)=7676.517 E(VDW )=118.486 E(ELEC)=-20041.573 | | E(HARM)=0.000 E(CDIH)=8.791 E(NOE )=9.981 E(SANI)=27.320 | ------------------------------------------------------------------------------- NBONDS: found 726544 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=1056.361 E(kin)=6723.968 temperature=407.252 | | Etotal =-5667.607 grad(E)=32.115 E(BOND)=2144.682 E(ANGL)=2636.279 | | E(DIHE)=2048.274 E(IMPR)=7493.291 E(VDW )=109.873 E(ELEC)=-20147.800 | | E(HARM)=0.000 E(CDIH)=4.118 E(NOE )=11.800 E(SANI)=31.875 | ------------------------------------------------------------------------------- NBONDS: found 726771 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=1013.411 E(kin)=6664.989 temperature=403.680 | | Etotal =-5651.579 grad(E)=32.462 E(BOND)=2200.389 E(ANGL)=2517.678 | | E(DIHE)=2037.595 E(IMPR)=7723.475 E(VDW )=90.356 E(ELEC)=-20280.158 | | E(HARM)=0.000 E(CDIH)=7.697 E(NOE )=13.670 E(SANI)=37.718 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=944.450 E(kin)=6631.877 temperature=401.674 | | Etotal =-5687.427 grad(E)=32.449 E(BOND)=2182.447 E(ANGL)=2748.316 | | E(DIHE)=2047.721 E(IMPR)=7507.192 E(VDW )=105.361 E(ELEC)=-20325.286 | | E(HARM)=0.000 E(CDIH)=6.367 E(NOE )=10.314 E(SANI)=30.141 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00419 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.245646E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.025 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.245646E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.025 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.01927 0.03663 -0.01039 ang. mom. [amu A/ps] :-105505.77187-217761.09496 177078.41846 kin. ener. [Kcal/mol] : 1.20520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=4671.005 E(kin)=6150.917 temperature=372.544 | | Etotal =-1479.912 grad(E)=33.763 E(BOND)=2182.447 E(ANGL)=3197.384 | | E(DIHE)=2047.721 E(IMPR)=11260.769 E(VDW )=105.361 E(ELEC)=-20325.286 | | E(HARM)=0.000 E(CDIH)=6.367 E(NOE )=10.314 E(SANI)=35.011 | ------------------------------------------------------------------------------- NBONDS: found 727251 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=4413.688 E(kin)=6426.178 temperature=389.216 | | Etotal =-2012.490 grad(E)=32.746 E(BOND)=2212.068 E(ANGL)=3380.308 | | E(DIHE)=2056.253 E(IMPR)=10534.996 E(VDW )=106.238 E(ELEC)=-20362.260 | | E(HARM)=0.000 E(CDIH)=11.709 E(NOE )=12.624 E(SANI)=35.574 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=4215.014 E(kin)=6302.418 temperature=381.720 | | Etotal =-2087.404 grad(E)=32.682 E(BOND)=2135.636 E(ANGL)=2861.856 | | E(DIHE)=2043.256 E(IMPR)=11025.224 E(VDW )=87.809 E(ELEC)=-20294.826 | | E(HARM)=0.000 E(CDIH)=4.404 E(NOE )=14.707 E(SANI)=34.531 | ------------------------------------------------------------------------------- NBONDS: found 727414 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=4070.456 E(kin)=6289.375 temperature=380.930 | | Etotal =-2218.919 grad(E)=32.256 E(BOND)=2038.582 E(ANGL)=3269.985 | | E(DIHE)=2047.615 E(IMPR)=10519.132 E(VDW )=116.487 E(ELEC)=-20257.184 | | E(HARM)=0.000 E(CDIH)=3.514 E(NOE )=9.381 E(SANI)=33.570 | ------------------------------------------------------------------------------- NBONDS: found 727534 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=4029.068 E(kin)=6203.366 temperature=375.721 | | Etotal =-2174.298 grad(E)=32.075 E(BOND)=2054.361 E(ANGL)=2829.919 | | E(DIHE)=2044.909 E(IMPR)=10998.485 E(VDW )=150.966 E(ELEC)=-20297.471 | | E(HARM)=0.000 E(CDIH)=2.639 E(NOE )=9.495 E(SANI)=32.398 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=4012.707 E(kin)=6282.975 temperature=380.542 | | Etotal =-2270.269 grad(E)=32.307 E(BOND)=2081.547 E(ANGL)=3241.529 | | E(DIHE)=2060.535 E(IMPR)=10503.067 E(VDW )=110.807 E(ELEC)=-20314.956 | | E(HARM)=0.000 E(CDIH)=4.381 E(NOE )=9.568 E(SANI)=33.254 | ------------------------------------------------------------------------------- NBONDS: found 727557 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3951.757 E(kin)=6246.436 temperature=378.329 | | Etotal =-2294.678 grad(E)=31.880 E(BOND)=2123.935 E(ANGL)=2789.898 | | E(DIHE)=2055.289 E(IMPR)=10971.403 E(VDW )=101.627 E(ELEC)=-20382.005 | | E(HARM)=0.000 E(CDIH)=3.979 E(NOE )=13.618 E(SANI)=27.578 | ------------------------------------------------------------------------------- NBONDS: found 727644 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3913.152 E(kin)=6368.013 temperature=385.693 | | Etotal =-2454.861 grad(E)=31.692 E(BOND)=2031.579 E(ANGL)=3225.522 | | E(DIHE)=2051.424 E(IMPR)=10538.435 E(VDW )=106.213 E(ELEC)=-20461.572 | | E(HARM)=0.000 E(CDIH)=7.103 E(NOE )=15.676 E(SANI)=30.760 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3871.502 E(kin)=6213.229 temperature=376.318 | | Etotal =-2341.726 grad(E)=32.309 E(BOND)=2061.659 E(ANGL)=2873.042 | | E(DIHE)=2040.636 E(IMPR)=10941.858 E(VDW )=158.084 E(ELEC)=-20461.929 | | E(HARM)=0.000 E(CDIH)=5.920 E(NOE )=14.849 E(SANI)=24.155 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00351 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.285339E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.029 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.285339E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.029 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.04538 0.01622 0.06321 ang. mom. [amu A/ps] : 129921.45715-222805.70262-165972.59505 kin. ener. [Kcal/mol] : 4.18250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=9383.596 E(kin)=5764.309 temperature=349.128 | | Etotal =3619.288 grad(E)=34.120 E(BOND)=2061.659 E(ANGL)=3359.214 | | E(DIHE)=2040.636 E(IMPR)=16412.797 E(VDW )=158.084 E(ELEC)=-20461.929 | | E(HARM)=0.000 E(CDIH)=5.920 E(NOE )=14.849 E(SANI)=28.058 | ------------------------------------------------------------------------------- NBONDS: found 727991 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=9064.367 E(kin)=6025.513 temperature=364.949 | | Etotal =3038.853 grad(E)=32.099 E(BOND)=2097.363 E(ANGL)=4910.263 | | E(DIHE)=2060.585 E(IMPR)=14234.308 E(VDW )=171.767 E(ELEC)=-20480.175 | | E(HARM)=0.000 E(CDIH)=3.815 E(NOE )=10.692 E(SANI)=30.235 | ------------------------------------------------------------------------------- NBONDS: found 728092 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8878.614 E(kin)=5904.103 temperature=357.595 | | Etotal =2974.511 grad(E)=32.469 E(BOND)=2157.116 E(ANGL)=3153.666 | | E(DIHE)=2050.808 E(IMPR)=15923.209 E(VDW )=160.779 E(ELEC)=-20515.129 | | E(HARM)=0.000 E(CDIH)=3.535 E(NOE )=10.542 E(SANI)=29.985 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8722.843 E(kin)=5887.380 temperature=356.582 | | Etotal =2835.463 grad(E)=32.135 E(BOND)=2033.203 E(ANGL)=4556.120 | | E(DIHE)=2068.793 E(IMPR)=14475.997 E(VDW )=153.953 E(ELEC)=-20503.913 | | E(HARM)=0.000 E(CDIH)=8.472 E(NOE )=12.801 E(SANI)=30.036 | ------------------------------------------------------------------------------- NBONDS: found 728389 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=8623.501 E(kin)=5856.443 temperature=354.709 | | Etotal =2767.058 grad(E)=31.544 E(BOND)=2018.222 E(ANGL)=3364.512 | | E(DIHE)=2068.682 E(IMPR)=15640.145 E(VDW )=119.440 E(ELEC)=-20490.109 | | E(HARM)=0.000 E(CDIH)=2.036 E(NOE )=10.531 E(SANI)=33.598 | ------------------------------------------------------------------------------- NBONDS: found 728795 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=8544.572 E(kin)=5916.286 temperature=358.333 | | Etotal =2628.286 grad(E)=31.656 E(BOND)=2058.408 E(ANGL)=4215.041 | | E(DIHE)=2061.309 E(IMPR)=14673.696 E(VDW )=80.065 E(ELEC)=-20512.181 | | E(HARM)=0.000 E(CDIH)=2.117 E(NOE )=15.920 E(SANI)=33.911 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=8478.296 E(kin)=5771.457 temperature=349.561 | | Etotal =2706.839 grad(E)=31.681 E(BOND)=2063.256 E(ANGL)=3560.608 | | E(DIHE)=2061.834 E(IMPR)=15399.073 E(VDW )=119.393 E(ELEC)=-20543.307 | | E(HARM)=0.000 E(CDIH)=4.262 E(NOE )=10.260 E(SANI)=31.460 | ------------------------------------------------------------------------------- NBONDS: found 729328 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=8450.098 E(kin)=5866.170 temperature=355.298 | | Etotal =2583.928 grad(E)=31.272 E(BOND)=2025.021 E(ANGL)=3980.993 | | E(DIHE)=2043.325 E(IMPR)=15006.188 E(VDW )=104.561 E(ELEC)=-20631.501 | | E(HARM)=0.000 E(CDIH)=6.156 E(NOE )=12.925 E(SANI)=36.260 | ------------------------------------------------------------------------------- NBONDS: found 730275 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=8414.175 E(kin)=5824.685 temperature=352.785 | | Etotal =2589.489 grad(E)=31.867 E(BOND)=2062.548 E(ANGL)=3925.273 | | E(DIHE)=2042.341 E(IMPR)=15076.363 E(VDW )=141.227 E(ELEC)=-20703.698 | | E(HARM)=0.000 E(CDIH)=3.044 E(NOE )=12.795 E(SANI)=29.595 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00796 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.331445E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.033 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.331445E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.033 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.01323 -0.00214 -0.00957 ang. mom. [amu A/ps] : -54249.80538 30965.04163 -782.94213 kin. ener. [Kcal/mol] : 0.17958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=16038.189 E(kin)=5237.689 temperature=317.232 | | Etotal =10800.499 grad(E)=34.084 E(BOND)=2062.548 E(ANGL)=4623.921 | | E(DIHE)=2042.341 E(IMPR)=22583.943 E(VDW )=141.227 E(ELEC)=-20703.698 | | E(HARM)=0.000 E(CDIH)=3.044 E(NOE )=12.795 E(SANI)=34.377 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15822.401 E(kin)=5516.628 temperature=334.127 | | Etotal =10305.773 grad(E)=32.548 E(BOND)=2222.824 E(ANGL)=6466.833 | | E(DIHE)=2043.709 E(IMPR)=20112.614 E(VDW )=69.763 E(ELEC)=-20665.872 | | E(HARM)=0.000 E(CDIH)=4.580 E(NOE )=17.209 E(SANI)=34.113 | ------------------------------------------------------------------------------- NBONDS: found 730539 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=15633.224 E(kin)=5520.267 temperature=334.347 | | Etotal =10112.957 grad(E)=32.600 E(BOND)=2213.110 E(ANGL)=4703.820 | | E(DIHE)=2046.249 E(IMPR)=21689.156 E(VDW )=62.843 E(ELEC)=-20651.470 | | E(HARM)=0.000 E(CDIH)=3.041 E(NOE )=11.603 E(SANI)=34.606 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=15502.661 E(kin)=5555.471 temperature=336.480 | | Etotal =9947.190 grad(E)=31.664 E(BOND)=2052.370 E(ANGL)=5445.500 | | E(DIHE)=2039.581 E(IMPR)=20951.517 E(VDW )=87.843 E(ELEC)=-20679.954 | | E(HARM)=0.000 E(CDIH)=1.760 E(NOE )=10.636 E(SANI)=37.938 | ------------------------------------------------------------------------------- NBONDS: found 730606 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=15416.860 E(kin)=5487.818 temperature=332.382 | | Etotal =9929.042 grad(E)=31.598 E(BOND)=2077.350 E(ANGL)=5510.070 | | E(DIHE)=2045.621 E(IMPR)=20864.285 E(VDW )=165.848 E(ELEC)=-20785.883 | | E(HARM)=0.000 E(CDIH)=3.454 E(NOE )=15.105 E(SANI)=33.192 | ------------------------------------------------------------------------------- NBONDS: found 731071 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=15324.694 E(kin)=5420.306 temperature=328.293 | | Etotal =9904.388 grad(E)=32.106 E(BOND)=2171.643 E(ANGL)=4892.883 | | E(DIHE)=2040.671 E(IMPR)=21444.439 E(VDW )=196.586 E(ELEC)=-20893.474 | | E(HARM)=0.000 E(CDIH)=8.149 E(NOE )=10.895 E(SANI)=32.598 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=15275.567 E(kin)=5328.790 temperature=322.750 | | Etotal =9946.777 grad(E)=31.825 E(BOND)=2184.940 E(ANGL)=5918.300 | | E(DIHE)=2053.868 E(IMPR)=20492.945 E(VDW )=162.045 E(ELEC)=-20913.899 | | E(HARM)=0.000 E(CDIH)=7.498 E(NOE )=8.276 E(SANI)=32.804 | ------------------------------------------------------------------------------- NBONDS: found 731729 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=15241.917 E(kin)=5383.090 temperature=326.039 | | Etotal =9858.828 grad(E)=31.424 E(BOND)=2071.692 E(ANGL)=4706.612 | | E(DIHE)=2043.760 E(IMPR)=21815.851 E(VDW )=180.747 E(ELEC)=-21010.079 | | E(HARM)=0.000 E(CDIH)=3.146 E(NOE )=14.337 E(SANI)=32.763 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=15198.951 E(kin)=5338.183 temperature=323.319 | | Etotal =9860.769 grad(E)=31.775 E(BOND)=2098.394 E(ANGL)=5936.853 | | E(DIHE)=2051.026 E(IMPR)=20509.620 E(VDW )=220.017 E(ELEC)=-21006.998 | | E(HARM)=0.000 E(CDIH)=4.477 E(NOE )=13.538 E(SANI)=33.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994828 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.385002E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.039 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.385002E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.039 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.02457 -0.00841 -0.03935 ang. mom. [amu A/ps] :-360883.94971-205073.08095-431000.66630 kin. ener. [Kcal/mol] : 1.47160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=26110.938 E(kin)=4929.040 temperature=298.538 | | Etotal =21181.898 grad(E)=34.338 E(BOND)=2098.394 E(ANGL)=7047.514 | | E(DIHE)=2051.026 E(IMPR)=30714.620 E(VDW )=220.017 E(ELEC)=-21006.998 | | E(HARM)=0.000 E(CDIH)=4.477 E(NOE )=13.538 E(SANI)=39.310 | ------------------------------------------------------------------------------- NBONDS: found 732488 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25818.111 E(kin)=5224.029 temperature=316.405 | | Etotal =20594.081 grad(E)=31.629 E(BOND)=2320.411 E(ANGL)=8863.807 | | E(DIHE)=2054.542 E(IMPR)=28104.537 E(VDW )=195.526 E(ELEC)=-21001.241 | | E(HARM)=0.000 E(CDIH)=2.004 E(NOE )=17.021 E(SANI)=37.473 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=25627.585 E(kin)=5100.879 temperature=308.946 | | Etotal =20526.706 grad(E)=31.940 E(BOND)=2396.769 E(ANGL)=7773.646 | | E(DIHE)=2059.816 E(IMPR)=29086.316 E(VDW )=172.335 E(ELEC)=-21015.561 | | E(HARM)=0.000 E(CDIH)=5.889 E(NOE )=10.775 E(SANI)=36.721 | ------------------------------------------------------------------------------- NBONDS: found 732974 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=25482.284 E(kin)=5073.418 temperature=307.283 | | Etotal =20408.866 grad(E)=31.512 E(BOND)=2249.956 E(ANGL)=7388.345 | | E(DIHE)=2055.828 E(IMPR)=29528.323 E(VDW )=174.406 E(ELEC)=-21044.113 | | E(HARM)=0.000 E(CDIH)=9.332 E(NOE )=9.833 E(SANI)=36.956 | ------------------------------------------------------------------------------- NBONDS: found 733487 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=25405.231 E(kin)=4975.867 temperature=301.375 | | Etotal =20429.364 grad(E)=31.933 E(BOND)=2151.526 E(ANGL)=8529.800 | | E(DIHE)=2044.980 E(IMPR)=28500.689 E(VDW )=211.312 E(ELEC)=-21061.434 | | E(HARM)=0.000 E(CDIH)=7.012 E(NOE )=8.265 E(SANI)=37.214 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=25309.757 E(kin)=5104.158 temperature=309.145 | | Etotal =20205.600 grad(E)=31.474 E(BOND)=2200.141 E(ANGL)=7447.806 | | E(DIHE)=2046.574 E(IMPR)=29466.336 E(VDW )=215.877 E(ELEC)=-21220.868 | | E(HARM)=0.000 E(CDIH)=3.441 E(NOE )=11.871 E(SANI)=34.423 | ------------------------------------------------------------------------------- NBONDS: found 733697 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=25214.285 E(kin)=5013.500 temperature=303.654 | | Etotal =20200.785 grad(E)=31.366 E(BOND)=2321.570 E(ANGL)=7963.828 | | E(DIHE)=2037.713 E(IMPR)=28845.637 E(VDW )=287.667 E(ELEC)=-21307.565 | | E(HARM)=0.000 E(CDIH)=3.023 E(NOE )=14.679 E(SANI)=34.233 | ------------------------------------------------------------------------------- NBONDS: found 734520 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=25171.484 E(kin)=5011.628 temperature=303.540 | | Etotal =20159.856 grad(E)=30.876 E(BOND)=2117.807 E(ANGL)=8314.154 | | E(DIHE)=2030.770 E(IMPR)=28777.774 E(VDW )=285.010 E(ELEC)=-21414.552 | | E(HARM)=0.000 E(CDIH)=2.462 E(NOE )=11.079 E(SANI)=35.352 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=25128.749 E(kin)=5024.269 temperature=304.306 | | Etotal =20104.480 grad(E)=31.127 E(BOND)=2181.921 E(ANGL)=7340.969 | | E(DIHE)=2028.137 E(IMPR)=29586.952 E(VDW )=303.693 E(ELEC)=-21388.390 | | E(HARM)=0.000 E(CDIH)=2.046 E(NOE )=14.099 E(SANI)=35.053 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01435 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.447214E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.045 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.447214E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.045 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.02342 -0.00550 0.02604 ang. mom. [amu A/ps] :-319018.08356 186588.29072 48339.49361 kin. ener. [Kcal/mol] : 0.83176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=40842.094 E(kin)=4603.056 temperature=278.794 | | Etotal =36239.038 grad(E)=35.864 E(BOND)=2181.921 E(ANGL)=8736.809 | | E(DIHE)=2028.137 E(IMPR)=44320.006 E(VDW )=303.693 E(ELEC)=-21388.390 | | E(HARM)=0.000 E(CDIH)=2.046 E(NOE )=14.099 E(SANI)=40.717 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=40346.622 E(kin)=5069.859 temperature=307.067 | | Etotal =35276.763 grad(E)=31.935 E(BOND)=2498.274 E(ANGL)=14497.899 | | E(DIHE)=2045.081 E(IMPR)=37338.073 E(VDW )=335.973 E(ELEC)=-21492.263 | | E(HARM)=0.000 E(CDIH)=2.918 E(NOE )=11.736 E(SANI)=39.073 | ------------------------------------------------------------------------------- NBONDS: found 735000 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39934.913 E(kin)=5125.248 temperature=310.422 | | Etotal =34809.665 grad(E)=32.485 E(BOND)=2334.383 E(ANGL)=15582.051 | | E(DIHE)=2040.345 E(IMPR)=35959.281 E(VDW )=428.786 E(ELEC)=-21591.390 | | E(HARM)=0.000 E(CDIH)=4.023 E(NOE )=11.482 E(SANI)=40.704 | ------------------------------------------------------------------------------- NBONDS: found 735211 intra-atom interactions NBONDS: found 735206 intra-atom interactions NBONDS: found 735306 intra-atom interactions NBONDS: found 735354 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37830.273 E(kin)=8336.634 temperature=504.927 | | Etotal =29493.638 grad(E)=40.664 E(BOND)=3217.053 E(ANGL)=13598.751 | | E(DIHE)=2092.126 E(IMPR)=31627.077 E(VDW )=560.872 E(ELEC)=-21670.371 | | E(HARM)=0.000 E(CDIH)=4.640 E(NOE )=24.688 E(SANI)=38.801 | ------------------------------------------------------------------------------- NBONDS: found 735407 intra-atom interactions NBONDS: found 735528 intra-atom interactions NBONDS: found 735603 intra-atom interactions NBONDS: found 735664 intra-atom interactions NBONDS: found 735747 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=32803.648 E(kin)=10111.602 temperature=612.432 | | Etotal =22692.046 grad(E)=48.798 E(BOND)=3555.097 E(ANGL)=15883.991 | | E(DIHE)=2123.709 E(IMPR)=22295.674 E(VDW )=568.069 E(ELEC)=-21801.579 | | E(HARM)=0.000 E(CDIH)=7.795 E(NOE )=19.676 E(SANI)=39.615 | ------------------------------------------------------------------------------- NBONDS: found 735904 intra-atom interactions NBONDS: found 735920 intra-atom interactions NBONDS: found 735988 intra-atom interactions NBONDS: found 736079 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=25166.972 E(kin)=12739.421 temperature=771.592 | | Etotal =12427.551 grad(E)=59.431 E(BOND)=4376.683 E(ANGL)=12621.400 | | E(DIHE)=2154.675 E(IMPR)=14524.598 E(VDW )=638.576 E(ELEC)=-21983.468 | | E(HARM)=0.000 E(CDIH)=3.990 E(NOE )=54.685 E(SANI)=36.411 | ------------------------------------------------------------------------------- NBONDS: found 736169 intra-atom interactions NBONDS: found 736312 intra-atom interactions NBONDS: found 736451 intra-atom interactions NBONDS: found 736435 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=17461.367 E(kin)=11445.160 temperature=693.202 | | Etotal =6016.206 grad(E)=58.466 E(BOND)=4630.007 E(ANGL)=10185.086 | | E(DIHE)=2185.314 E(IMPR)=10583.237 E(VDW )=589.611 E(ELEC)=-22252.477 | | E(HARM)=0.000 E(CDIH)=24.021 E(NOE )=28.748 E(SANI)=42.660 | ------------------------------------------------------------------------------- NBONDS: found 736457 intra-atom interactions NBONDS: found 736528 intra-atom interactions NBONDS: found 736611 intra-atom interactions NBONDS: found 736618 intra-atom interactions NBONDS: found 736588 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=10596.543 E(kin)=10673.235 temperature=646.448 | | Etotal =-76.692 grad(E)=57.461 E(BOND)=4410.200 E(ANGL)=8648.396 | | E(DIHE)=2170.740 E(IMPR)=6596.679 E(VDW )=440.193 E(ELEC)=-22420.358 | | E(HARM)=0.000 E(CDIH)=12.886 E(NOE )=23.366 E(SANI)=41.206 | ------------------------------------------------------------------------------- NBONDS: found 736681 intra-atom interactions NBONDS: found 736794 intra-atom interactions NBONDS: found 736814 intra-atom interactions NBONDS: found 736839 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=4980.039 E(kin)=9028.094 temperature=546.807 | | Etotal =-4048.055 grad(E)=53.842 E(BOND)=3689.735 E(ANGL)=6300.474 | | E(DIHE)=2179.350 E(IMPR)=5909.391 E(VDW )=484.678 E(ELEC)=-22676.032 | | E(HARM)=0.000 E(CDIH)=4.866 E(NOE )=20.212 E(SANI)=39.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.98839 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.519477E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.052 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.519477E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.052 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.03220 -0.03273 -0.02193 ang. mom. [amu A/ps] : -7548.29526-289696.22406 115018.20026 kin. ener. [Kcal/mol] : 1.71393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=4136.361 E(kin)=4040.690 temperature=244.733 | | Etotal =95.671 grad(E)=60.257 E(BOND)=3689.735 E(ANGL)=7542.603 | | E(DIHE)=2179.350 E(IMPR)=8804.644 E(VDW )=484.678 E(ELEC)=-22676.032 | | E(HARM)=0.000 E(CDIH)=4.866 E(NOE )=20.212 E(SANI)=45.615 | ------------------------------------------------------------------------------- NBONDS: found 737029 intra-atom interactions NBONDS: found 737194 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1229.845 E(kin)=6911.130 temperature=418.588 | | Etotal =-5681.285 grad(E)=46.679 E(BOND)=2542.990 E(ANGL)=6222.788 | | E(DIHE)=2164.964 E(IMPR)=5331.521 E(VDW )=460.139 E(ELEC)=-22468.576 | | E(HARM)=0.000 E(CDIH)=4.119 E(NOE )=13.263 E(SANI)=47.508 | ------------------------------------------------------------------------------- NBONDS: found 737183 intra-atom interactions NBONDS: found 737269 intra-atom interactions NBONDS: found 737335 intra-atom interactions NBONDS: found 737355 intra-atom interactions NBONDS: found 737315 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2900.541 E(kin)=8843.864 temperature=535.648 | | Etotal =-11744.405 grad(E)=49.641 E(BOND)=2921.137 E(ANGL)=4321.145 | | E(DIHE)=2182.317 E(IMPR)=503.074 E(VDW )=666.221 E(ELEC)=-22412.080 | | E(HARM)=0.000 E(CDIH)=4.644 E(NOE )=22.117 E(SANI)=47.020 | ------------------------------------------------------------------------------- NBONDS: found 737458 intra-atom interactions NBONDS: found 737550 intra-atom interactions NBONDS: found 737394 intra-atom interactions NBONDS: found 737514 intra-atom interactions NBONDS: found 737547 intra-atom interactions NBONDS: found 737501 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-6126.227 E(kin)=6195.498 temperature=375.244 | | Etotal =-12321.725 grad(E)=48.373 E(BOND)=2780.162 E(ANGL)=4190.865 | | E(DIHE)=2174.564 E(IMPR)=488.960 E(VDW )=530.999 E(ELEC)=-22553.283 | | E(HARM)=0.000 E(CDIH)=4.617 E(NOE )=18.575 E(SANI)=42.818 | ------------------------------------------------------------------------------- NBONDS: found 737727 intra-atom interactions NBONDS: found 737858 intra-atom interactions NBONDS: found 737854 intra-atom interactions NBONDS: found 737896 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8282.734 E(kin)=5782.375 temperature=350.222 | | Etotal =-14065.109 grad(E)=44.553 E(BOND)=2103.508 E(ANGL)=3399.211 | | E(DIHE)=2170.737 E(IMPR)=420.537 E(VDW )=469.054 E(ELEC)=-22685.301 | | E(HARM)=0.000 E(CDIH)=3.568 E(NOE )=9.065 E(SANI)=44.512 | ------------------------------------------------------------------------------- NBONDS: found 737922 intra-atom interactions NBONDS: found 738142 intra-atom interactions NBONDS: found 738216 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-9639.755 E(kin)=5232.673 temperature=316.929 | | Etotal =-14872.427 grad(E)=41.846 E(BOND)=2108.000 E(ANGL)=2768.571 | | E(DIHE)=2122.378 E(IMPR)=404.844 E(VDW )=491.533 E(ELEC)=-22822.131 | | E(HARM)=0.000 E(CDIH)=3.456 E(NOE )=8.361 E(SANI)=42.561 | ------------------------------------------------------------------------------- NBONDS: found 738413 intra-atom interactions NBONDS: found 738562 intra-atom interactions NBONDS: found 738625 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10576.434 E(kin)=4782.017 temperature=289.634 | | Etotal =-15358.451 grad(E)=39.502 E(BOND)=2266.987 E(ANGL)=2278.228 | | E(DIHE)=2089.037 E(IMPR)=457.635 E(VDW )=478.894 E(ELEC)=-22988.637 | | E(HARM)=0.000 E(CDIH)=4.174 E(NOE )=11.220 E(SANI)=44.011 | ------------------------------------------------------------------------------- NBONDS: found 738734 intra-atom interactions NBONDS: found 739155 intra-atom interactions NBONDS: found 739374 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-11243.412 E(kin)=4358.375 temperature=263.975 | | Etotal =-15601.786 grad(E)=40.648 E(BOND)=2025.161 E(ANGL)=2393.119 | | E(DIHE)=2079.000 E(IMPR)=400.426 E(VDW )=579.469 E(ELEC)=-23136.685 | | E(HARM)=0.000 E(CDIH)=11.348 E(NOE )=4.040 E(SANI)=42.336 | ------------------------------------------------------------------------------- NBONDS: found 739563 intra-atom interactions NBONDS: found 739890 intra-atom interactions NBONDS: found 740030 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-11643.234 E(kin)=4591.545 temperature=278.097 | | Etotal =-16234.778 grad(E)=37.661 E(BOND)=1864.423 E(ANGL)=2148.037 | | E(DIHE)=2055.019 E(IMPR)=366.507 E(VDW )=604.084 E(ELEC)=-23320.886 | | E(HARM)=0.000 E(CDIH)=1.052 E(NOE )=5.464 E(SANI)=41.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.11239 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.603418E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.060 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.603418E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.060 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.01686 -0.02200 0.01357 ang. mom. [amu A/ps] : -39434.61822 -57354.20954 167064.09879 kin. ener. [Kcal/mol] : 0.63032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-12083.360 E(kin)=3691.010 temperature=223.554 | | Etotal =-15774.370 grad(E)=41.529 E(BOND)=1864.423 E(ANGL)=2562.649 | | E(DIHE)=2055.019 E(IMPR)=405.595 E(VDW )=604.084 E(ELEC)=-23320.886 | | E(HARM)=0.000 E(CDIH)=1.052 E(NOE )=5.464 E(SANI)=48.229 | ------------------------------------------------------------------------------- NBONDS: found 740193 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-12695.172 E(kin)=3690.881 temperature=223.546 | | Etotal =-16386.053 grad(E)=37.087 E(BOND)=1712.766 E(ANGL)=1912.950 | | E(DIHE)=2059.397 E(IMPR)=327.017 E(VDW )=665.224 E(ELEC)=-23116.380 | | E(HARM)=0.000 E(CDIH)=1.319 E(NOE )=5.732 E(SANI)=45.922 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-12827.455 E(kin)=3686.579 temperature=223.286 | | Etotal =-16514.033 grad(E)=34.191 E(BOND)=1618.744 E(ANGL)=1683.246 | | E(DIHE)=2063.903 E(IMPR)=311.264 E(VDW )=663.253 E(ELEC)=-22915.592 | | E(HARM)=0.000 E(CDIH)=4.335 E(NOE )=6.084 E(SANI)=50.729 | ------------------------------------------------------------------------------- NBONDS: found 740133 intra-atom interactions NBONDS: found 740114 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-12850.359 E(kin)=3837.714 temperature=232.440 | | Etotal =-16688.073 grad(E)=33.865 E(BOND)=1669.274 E(ANGL)=1452.393 | | E(DIHE)=2073.468 E(IMPR)=282.443 E(VDW )=632.952 E(ELEC)=-22860.317 | | E(HARM)=0.000 E(CDIH)=4.194 E(NOE )=8.410 E(SANI)=49.110 | ------------------------------------------------------------------------------- NBONDS: found 740232 intra-atom interactions NBONDS: found 740131 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12870.751 E(kin)=3711.801 temperature=224.814 | | Etotal =-16582.552 grad(E)=34.824 E(BOND)=1534.517 E(ANGL)=1720.963 | | E(DIHE)=2071.256 E(IMPR)=298.787 E(VDW )=593.329 E(ELEC)=-22861.748 | | E(HARM)=0.000 E(CDIH)=4.316 E(NOE )=4.530 E(SANI)=51.497 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-12938.200 E(kin)=3828.568 temperature=231.886 | | Etotal =-16766.769 grad(E)=33.120 E(BOND)=1664.939 E(ANGL)=1447.502 | | E(DIHE)=2068.433 E(IMPR)=285.718 E(VDW )=572.114 E(ELEC)=-22868.901 | | E(HARM)=0.000 E(CDIH)=5.600 E(NOE )=9.684 E(SANI)=48.141 | ------------------------------------------------------------------------------- NBONDS: found 740579 intra-atom interactions NBONDS: found 740789 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-12988.959 E(kin)=3916.113 temperature=237.188 | | Etotal =-16905.072 grad(E)=33.067 E(BOND)=1474.340 E(ANGL)=1581.583 | | E(DIHE)=2060.201 E(IMPR)=272.384 E(VDW )=560.371 E(ELEC)=-22910.885 | | E(HARM)=0.000 E(CDIH)=3.215 E(NOE )=4.187 E(SANI)=49.532 | ------------------------------------------------------------------------------- NBONDS: found 741011 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13060.103 E(kin)=3569.925 temperature=216.221 | | Etotal =-16630.028 grad(E)=35.824 E(BOND)=1659.252 E(ANGL)=1695.223 | | E(DIHE)=2053.728 E(IMPR)=285.346 E(VDW )=574.600 E(ELEC)=-22957.373 | | E(HARM)=0.000 E(CDIH)=1.926 E(NOE )=8.848 E(SANI)=48.422 | ------------------------------------------------------------------------------- NBONDS: found 741191 intra-atom interactions NBONDS: found 741487 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-13152.216 E(kin)=3875.497 temperature=234.728 | | Etotal =-17027.712 grad(E)=33.541 E(BOND)=1529.230 E(ANGL)=1508.677 | | E(DIHE)=2053.073 E(IMPR)=309.528 E(VDW )=606.521 E(ELEC)=-23087.278 | | E(HARM)=0.000 E(CDIH)=1.078 E(NOE )=4.775 E(SANI)=46.684 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04324 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.700922E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.070 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.700922E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.070 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00279 0.01916 0.01977 ang. mom. [amu A/ps] : 186621.40443-232753.17882 156119.87807 kin. ener. [Kcal/mol] : 0.50692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-13570.082 E(kin)=3279.687 temperature=198.642 | | Etotal =-16849.769 grad(E)=35.563 E(BOND)=1529.230 E(ANGL)=1679.076 | | E(DIHE)=2053.073 E(IMPR)=309.528 E(VDW )=606.521 E(ELEC)=-23087.278 | | E(HARM)=0.000 E(CDIH)=1.078 E(NOE )=4.775 E(SANI)=54.228 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13826.534 E(kin)=3147.063 temperature=190.609 | | Etotal =-16973.597 grad(E)=33.879 E(BOND)=1492.308 E(ANGL)=1421.275 | | E(DIHE)=2055.902 E(IMPR)=279.011 E(VDW )=636.768 E(ELEC)=-22924.385 | | E(HARM)=0.000 E(CDIH)=4.384 E(NOE )=6.582 E(SANI)=54.559 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13859.386 E(kin)=3307.439 temperature=200.322 | | Etotal =-17166.824 grad(E)=32.308 E(BOND)=1301.826 E(ANGL)=1348.255 | | E(DIHE)=2061.451 E(IMPR)=259.771 E(VDW )=668.799 E(ELEC)=-22876.214 | | E(HARM)=0.000 E(CDIH)=4.871 E(NOE )=8.091 E(SANI)=56.326 | ------------------------------------------------------------------------------- NBONDS: found 741467 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13848.599 E(kin)=3407.314 temperature=206.372 | | Etotal =-17255.913 grad(E)=31.136 E(BOND)=1404.262 E(ANGL)=1150.143 | | E(DIHE)=2057.596 E(IMPR)=258.766 E(VDW )=665.817 E(ELEC)=-22858.125 | | E(HARM)=0.000 E(CDIH)=4.456 E(NOE )=7.807 E(SANI)=53.364 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13862.155 E(kin)=3271.843 temperature=198.166 | | Etotal =-17133.998 grad(E)=32.204 E(BOND)=1395.221 E(ANGL)=1328.047 | | E(DIHE)=2059.281 E(IMPR)=254.735 E(VDW )=652.067 E(ELEC)=-22886.492 | | E(HARM)=0.000 E(CDIH)=1.711 E(NOE )=7.666 E(SANI)=53.767 | ------------------------------------------------------------------------------- NBONDS: found 741591 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13886.229 E(kin)=3229.422 temperature=195.597 | | Etotal =-17115.650 grad(E)=32.387 E(BOND)=1468.964 E(ANGL)=1251.468 | | E(DIHE)=2058.327 E(IMPR)=274.310 E(VDW )=681.661 E(ELEC)=-22910.215 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=7.006 E(SANI)=51.748 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13893.714 E(kin)=3291.617 temperature=199.364 | | Etotal =-17185.330 grad(E)=31.832 E(BOND)=1445.853 E(ANGL)=1257.975 | | E(DIHE)=2054.219 E(IMPR)=281.696 E(VDW )=685.453 E(ELEC)=-22973.143 | | E(HARM)=0.000 E(CDIH)=0.827 E(NOE )=7.178 E(SANI)=54.612 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13943.458 E(kin)=3303.621 temperature=200.091 | | Etotal =-17247.079 grad(E)=31.936 E(BOND)=1450.249 E(ANGL)=1242.400 | | E(DIHE)=2050.049 E(IMPR)=265.639 E(VDW )=703.367 E(ELEC)=-23016.741 | | E(HARM)=0.000 E(CDIH)=0.157 E(NOE )=7.100 E(SANI)=50.701 | ------------------------------------------------------------------------------- NBONDS: found 742196 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14016.757 E(kin)=3542.306 temperature=214.548 | | Etotal =-17559.063 grad(E)=30.220 E(BOND)=1336.163 E(ANGL)=1139.957 | | E(DIHE)=2051.248 E(IMPR)=244.866 E(VDW )=686.313 E(ELEC)=-23078.385 | | E(HARM)=0.000 E(CDIH)=1.542 E(NOE )=7.594 E(SANI)=51.639 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07274 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.814181E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.081 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.814181E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.081 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00085 0.03180 -0.02467 ang. mom. [amu A/ps] : -64602.98005-100970.79763 197377.59087 kin. ener. [Kcal/mol] : 1.07279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-14633.702 E(kin)=2917.017 temperature=176.676 | | Etotal =-17550.718 grad(E)=30.221 E(BOND)=1336.163 E(ANGL)=1139.957 | | E(DIHE)=2051.248 E(IMPR)=244.866 E(VDW )=686.313 E(ELEC)=-23078.385 | | E(HARM)=0.000 E(CDIH)=1.542 E(NOE )=7.594 E(SANI)=59.983 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14769.358 E(kin)=2870.877 temperature=173.881 | | Etotal =-17640.235 grad(E)=29.376 E(BOND)=1327.376 E(ANGL)=1054.041 | | E(DIHE)=2048.776 E(IMPR)=231.609 E(VDW )=694.478 E(ELEC)=-23061.478 | | E(HARM)=0.000 E(CDIH)=1.491 E(NOE )=5.551 E(SANI)=57.920 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14811.930 E(kin)=2878.579 temperature=174.348 | | Etotal =-17690.508 grad(E)=28.760 E(BOND)=1240.484 E(ANGL)=1049.353 | | E(DIHE)=2044.166 E(IMPR)=228.280 E(VDW )=696.878 E(ELEC)=-23012.744 | | E(HARM)=0.000 E(CDIH)=0.883 E(NOE )=6.481 E(SANI)=55.711 | ------------------------------------------------------------------------------- NBONDS: found 742380 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14807.746 E(kin)=2916.249 temperature=176.629 | | Etotal =-17723.995 grad(E)=28.106 E(BOND)=1302.473 E(ANGL)=921.844 | | E(DIHE)=2042.346 E(IMPR)=217.203 E(VDW )=670.612 E(ELEC)=-22941.942 | | E(HARM)=0.000 E(CDIH)=1.116 E(NOE )=6.905 E(SANI)=55.448 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14823.929 E(kin)=2883.948 temperature=174.673 | | Etotal =-17707.877 grad(E)=28.745 E(BOND)=1227.965 E(ANGL)=1047.586 | | E(DIHE)=2045.596 E(IMPR)=205.191 E(VDW )=648.734 E(ELEC)=-22949.022 | | E(HARM)=0.000 E(CDIH)=2.313 E(NOE )=5.997 E(SANI)=57.764 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14849.544 E(kin)=2889.292 temperature=174.996 | | Etotal =-17738.837 grad(E)=28.163 E(BOND)=1302.840 E(ANGL)=961.386 | | E(DIHE)=2039.539 E(IMPR)=215.880 E(VDW )=657.754 E(ELEC)=-22979.570 | | E(HARM)=0.000 E(CDIH)=2.657 E(NOE )=5.082 E(SANI)=55.596 | ------------------------------------------------------------------------------- NBONDS: found 742793 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14871.824 E(kin)=2931.032 temperature=177.525 | | Etotal =-17802.856 grad(E)=28.196 E(BOND)=1225.248 E(ANGL)=1024.845 | | E(DIHE)=2037.067 E(IMPR)=203.047 E(VDW )=666.517 E(ELEC)=-23026.841 | | E(HARM)=0.000 E(CDIH)=3.074 E(NOE )=6.736 E(SANI)=57.451 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14906.873 E(kin)=2830.141 temperature=171.414 | | Etotal =-17737.015 grad(E)=28.936 E(BOND)=1272.602 E(ANGL)=1060.644 | | E(DIHE)=2033.203 E(IMPR)=213.092 E(VDW )=680.898 E(ELEC)=-23059.536 | | E(HARM)=0.000 E(CDIH)=2.133 E(NOE )=6.258 E(SANI)=53.692 | ------------------------------------------------------------------------------- NBONDS: found 743086 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14951.056 E(kin)=2947.230 temperature=178.506 | | Etotal =-17898.286 grad(E)=28.160 E(BOND)=1263.437 E(ANGL)=1014.773 | | E(DIHE)=2030.860 E(IMPR)=210.378 E(VDW )=683.718 E(ELEC)=-23167.333 | | E(HARM)=0.000 E(CDIH)=3.207 E(NOE )=4.519 E(SANI)=58.155 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02003 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.945742E-01 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.095 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.945742E-01 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.095 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.02006 -0.01700 -0.01159 ang. mom. [amu A/ps] : 68244.22809 107397.33637 20790.42150 kin. ener. [Kcal/mol] : 0.54630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-15457.751 E(kin)=2431.138 temperature=147.247 | | Etotal =-17888.889 grad(E)=28.166 E(BOND)=1263.437 E(ANGL)=1014.773 | | E(DIHE)=2030.860 E(IMPR)=210.378 E(VDW )=683.718 E(ELEC)=-23167.333 | | E(HARM)=0.000 E(CDIH)=3.207 E(NOE )=4.519 E(SANI)=67.552 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15548.086 E(kin)=2453.451 temperature=148.599 | | Etotal =-18001.537 grad(E)=27.022 E(BOND)=1205.909 E(ANGL)=930.630 | | E(DIHE)=2030.811 E(IMPR)=194.413 E(VDW )=683.123 E(ELEC)=-23122.607 | | E(HARM)=0.000 E(CDIH)=4.543 E(NOE )=6.460 E(SANI)=65.180 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15600.762 E(kin)=2487.709 temperature=150.674 | | Etotal =-18088.470 grad(E)=26.633 E(BOND)=1106.813 E(ANGL)=965.593 | | E(DIHE)=2028.071 E(IMPR)=193.627 E(VDW )=688.569 E(ELEC)=-23144.970 | | E(HARM)=0.000 E(CDIH)=3.575 E(NOE )=7.148 E(SANI)=63.104 | ------------------------------------------------------------------------------- NBONDS: found 743472 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15642.359 E(kin)=2530.859 temperature=153.287 | | Etotal =-18173.219 grad(E)=25.610 E(BOND)=1146.585 E(ANGL)=834.544 | | E(DIHE)=2031.940 E(IMPR)=206.834 E(VDW )=703.142 E(ELEC)=-23167.282 | | E(HARM)=0.000 E(CDIH)=3.597 E(NOE )=6.520 E(SANI)=60.900 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15673.453 E(kin)=2507.085 temperature=151.847 | | Etotal =-18180.538 grad(E)=26.005 E(BOND)=1109.754 E(ANGL)=885.319 | | E(DIHE)=2030.866 E(IMPR)=187.966 E(VDW )=730.003 E(ELEC)=-23197.689 | | E(HARM)=0.000 E(CDIH)=3.869 E(NOE )=3.904 E(SANI)=65.470 | ------------------------------------------------------------------------------- NBONDS: found 743896 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15698.118 E(kin)=2495.458 temperature=151.143 | | Etotal =-18193.576 grad(E)=25.923 E(BOND)=1146.992 E(ANGL)=850.244 | | E(DIHE)=2027.127 E(IMPR)=206.224 E(VDW )=760.312 E(ELEC)=-23253.136 | | E(HARM)=0.000 E(CDIH)=1.505 E(NOE )=5.896 E(SANI)=61.260 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15707.521 E(kin)=2525.513 temperature=152.963 | | Etotal =-18233.034 grad(E)=25.745 E(BOND)=1097.709 E(ANGL)=871.007 | | E(DIHE)=2028.431 E(IMPR)=221.183 E(VDW )=788.892 E(ELEC)=-23307.782 | | E(HARM)=0.000 E(CDIH)=0.827 E(NOE )=7.208 E(SANI)=59.491 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15745.644 E(kin)=2461.255 temperature=149.071 | | Etotal =-18206.899 grad(E)=26.230 E(BOND)=1183.107 E(ANGL)=882.263 | | E(DIHE)=2031.561 E(IMPR)=199.726 E(VDW )=791.217 E(ELEC)=-23362.098 | | E(HARM)=0.000 E(CDIH)=0.541 E(NOE )=5.696 E(SANI)=61.089 | ------------------------------------------------------------------------------- NBONDS: found 744122 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15779.534 E(kin)=2458.336 temperature=148.895 | | Etotal =-18237.871 grad(E)=26.122 E(BOND)=1136.459 E(ANGL)=888.433 | | E(DIHE)=2026.820 E(IMPR)=207.568 E(VDW )=789.965 E(ELEC)=-23356.213 | | E(HARM)=0.000 E(CDIH)=1.357 E(NOE )=3.857 E(SANI)=63.882 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992631 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.109856 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.110 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.109856 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.110 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.02898 -0.01620 -0.00319 ang. mom. [amu A/ps] : -22328.86102-128170.64476 -86102.82286 kin. ener. [Kcal/mol] : 0.73643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-16186.639 E(kin)=2040.909 temperature=123.612 | | Etotal =-18227.548 grad(E)=26.124 E(BOND)=1136.459 E(ANGL)=888.433 | | E(DIHE)=2026.820 E(IMPR)=207.568 E(VDW )=789.965 E(ELEC)=-23356.213 | | E(HARM)=0.000 E(CDIH)=1.357 E(NOE )=3.857 E(SANI)=74.205 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16307.200 E(kin)=2130.313 temperature=129.027 | | Etotal =-18437.513 grad(E)=24.579 E(BOND)=1094.140 E(ANGL)=807.899 | | E(DIHE)=2025.206 E(IMPR)=183.979 E(VDW )=730.796 E(ELEC)=-23355.986 | | E(HARM)=0.000 E(CDIH)=1.249 E(NOE )=4.255 E(SANI)=70.948 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16404.993 E(kin)=2122.465 temperature=128.552 | | Etotal =-18527.458 grad(E)=24.054 E(BOND)=1034.379 E(ANGL)=792.886 | | E(DIHE)=2027.736 E(IMPR)=192.574 E(VDW )=706.481 E(ELEC)=-23356.754 | | E(HARM)=0.000 E(CDIH)=0.858 E(NOE )=6.094 E(SANI)=68.286 | ------------------------------------------------------------------------------- NBONDS: found 744176 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16467.220 E(kin)=2135.736 temperature=129.356 | | Etotal =-18602.956 grad(E)=23.635 E(BOND)=1020.974 E(ANGL)=761.002 | | E(DIHE)=2022.386 E(IMPR)=184.394 E(VDW )=710.929 E(ELEC)=-23375.955 | | E(HARM)=0.000 E(CDIH)=1.020 E(NOE )=7.974 E(SANI)=64.319 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16519.223 E(kin)=2084.735 temperature=126.267 | | Etotal =-18603.958 grad(E)=23.937 E(BOND)=1040.280 E(ANGL)=772.913 | | E(DIHE)=2021.255 E(IMPR)=176.142 E(VDW )=691.211 E(ELEC)=-23382.611 | | E(HARM)=0.000 E(CDIH)=3.554 E(NOE )=6.028 E(SANI)=67.270 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16553.534 E(kin)=2095.650 temperature=126.928 | | Etotal =-18649.184 grad(E)=23.249 E(BOND)=1035.739 E(ANGL)=736.346 | | E(DIHE)=2019.269 E(IMPR)=189.369 E(VDW )=683.797 E(ELEC)=-23386.333 | | E(HARM)=0.000 E(CDIH)=2.659 E(NOE )=6.472 E(SANI)=63.500 | ------------------------------------------------------------------------------- NBONDS: found 744454 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16583.670 E(kin)=2079.069 temperature=125.923 | | Etotal =-18662.739 grad(E)=23.585 E(BOND)=1023.325 E(ANGL)=775.740 | | E(DIHE)=2014.489 E(IMPR)=179.392 E(VDW )=703.821 E(ELEC)=-23433.519 | | E(HARM)=0.000 E(CDIH)=2.128 E(NOE )=6.672 E(SANI)=65.212 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16619.009 E(kin)=2065.987 temperature=125.131 | | Etotal =-18684.996 grad(E)=23.522 E(BOND)=1016.050 E(ANGL)=769.917 | | E(DIHE)=2016.382 E(IMPR)=174.646 E(VDW )=740.540 E(ELEC)=-23476.440 | | E(HARM)=0.000 E(CDIH)=1.816 E(NOE )=5.919 E(SANI)=66.175 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16654.015 E(kin)=2033.593 temperature=123.169 | | Etotal =-18687.608 grad(E)=24.102 E(BOND)=1082.073 E(ANGL)=765.285 | | E(DIHE)=2020.344 E(IMPR)=172.791 E(VDW )=749.672 E(ELEC)=-23549.794 | | E(HARM)=0.000 E(CDIH)=1.657 E(NOE )=3.963 E(SANI)=66.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985353 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.127607 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.128 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.127607 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.128 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00555 -0.00083 0.00756 ang. mom. [amu A/ps] : 81922.78362 11433.32138 -82902.30956 kin. ener. [Kcal/mol] : 0.05870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-17009.124 E(kin)=1667.755 temperature=101.011 | | Etotal =-18676.878 grad(E)=24.105 E(BOND)=1082.073 E(ANGL)=765.285 | | E(DIHE)=2020.344 E(IMPR)=172.791 E(VDW )=749.672 E(ELEC)=-23549.794 | | E(HARM)=0.000 E(CDIH)=1.657 E(NOE )=3.963 E(SANI)=77.130 | ------------------------------------------------------------------------------- NBONDS: found 744886 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17155.555 E(kin)=1750.715 temperature=106.036 | | Etotal =-18906.270 grad(E)=21.947 E(BOND)=982.300 E(ANGL)=667.960 | | E(DIHE)=2013.380 E(IMPR)=155.923 E(VDW )=745.908 E(ELEC)=-23553.094 | | E(HARM)=0.000 E(CDIH)=1.625 E(NOE )=4.436 E(SANI)=75.293 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17271.547 E(kin)=1703.014 temperature=103.147 | | Etotal =-18974.561 grad(E)=22.027 E(BOND)=967.081 E(ANGL)=680.280 | | E(DIHE)=2008.770 E(IMPR)=160.218 E(VDW )=741.355 E(ELEC)=-23610.220 | | E(HARM)=0.000 E(CDIH)=1.930 E(NOE )=4.839 E(SANI)=71.187 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17352.980 E(kin)=1745.292 temperature=105.708 | | Etotal =-19098.272 grad(E)=20.834 E(BOND)=923.178 E(ANGL)=640.383 | | E(DIHE)=2001.435 E(IMPR)=162.599 E(VDW )=754.841 E(ELEC)=-23654.959 | | E(HARM)=0.000 E(CDIH)=2.645 E(NOE )=4.094 E(SANI)=67.514 | ------------------------------------------------------------------------------- NBONDS: found 745661 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17407.855 E(kin)=1670.939 temperature=101.204 | | Etotal =-19078.794 grad(E)=21.601 E(BOND)=950.383 E(ANGL)=642.309 | | E(DIHE)=2002.719 E(IMPR)=159.866 E(VDW )=777.709 E(ELEC)=-23687.403 | | E(HARM)=0.000 E(CDIH)=2.373 E(NOE )=5.026 E(SANI)=68.223 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17447.749 E(kin)=1694.594 temperature=102.637 | | Etotal =-19142.343 grad(E)=21.000 E(BOND)=925.999 E(ANGL)=630.787 | | E(DIHE)=2009.190 E(IMPR)=156.408 E(VDW )=793.912 E(ELEC)=-23735.907 | | E(HARM)=0.000 E(CDIH)=1.312 E(NOE )=5.724 E(SANI)=70.231 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17484.749 E(kin)=1688.922 temperature=102.293 | | Etotal =-19173.671 grad(E)=21.005 E(BOND)=895.739 E(ANGL)=652.474 | | E(DIHE)=2011.876 E(IMPR)=166.718 E(VDW )=813.525 E(ELEC)=-23792.611 | | E(HARM)=0.000 E(CDIH)=1.681 E(NOE )=5.059 E(SANI)=71.867 | ------------------------------------------------------------------------------- NBONDS: found 746494 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17525.465 E(kin)=1668.966 temperature=101.085 | | Etotal =-19194.431 grad(E)=21.092 E(BOND)=933.026 E(ANGL)=633.748 | | E(DIHE)=2016.336 E(IMPR)=163.048 E(VDW )=853.292 E(ELEC)=-23873.961 | | E(HARM)=0.000 E(CDIH)=1.572 E(NOE )=3.806 E(SANI)=74.703 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17548.199 E(kin)=1616.310 temperature=97.895 | | Etotal =-19164.509 grad(E)=21.616 E(BOND)=938.099 E(ANGL)=655.990 | | E(DIHE)=2017.516 E(IMPR)=167.312 E(VDW )=899.802 E(ELEC)=-23923.562 | | E(HARM)=0.000 E(CDIH)=0.811 E(NOE )=6.837 E(SANI)=72.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978954 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.148227 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.148 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.148227 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.148 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00068 0.01914 -0.00402 ang. mom. [amu A/ps] : 149850.64239 80545.37380 -28280.62777 kin. ener. [Kcal/mol] : 0.25359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-17926.306 E(kin)=1226.457 temperature=74.283 | | Etotal =-19152.763 grad(E)=21.620 E(BOND)=938.099 E(ANGL)=655.990 | | E(DIHE)=2017.516 E(IMPR)=167.312 E(VDW )=899.802 E(ELEC)=-23923.562 | | E(HARM)=0.000 E(CDIH)=0.811 E(NOE )=6.837 E(SANI)=84.433 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18047.140 E(kin)=1344.191 temperature=81.414 | | Etotal =-19391.331 grad(E)=19.556 E(BOND)=869.755 E(ANGL)=567.433 | | E(DIHE)=2016.652 E(IMPR)=150.250 E(VDW )=871.636 E(ELEC)=-23953.955 | | E(HARM)=0.000 E(CDIH)=2.056 E(NOE )=4.299 E(SANI)=80.544 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18154.589 E(kin)=1298.283 temperature=78.633 | | Etotal =-19452.873 grad(E)=19.407 E(BOND)=846.832 E(ANGL)=577.253 | | E(DIHE)=2014.774 E(IMPR)=149.632 E(VDW )=833.745 E(ELEC)=-23959.551 | | E(HARM)=0.000 E(CDIH)=2.098 E(NOE )=5.863 E(SANI)=76.483 | ------------------------------------------------------------------------------- NBONDS: found 747416 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18236.265 E(kin)=1314.969 temperature=79.644 | | Etotal =-19551.234 grad(E)=18.598 E(BOND)=833.871 E(ANGL)=528.997 | | E(DIHE)=2012.715 E(IMPR)=138.002 E(VDW )=834.516 E(ELEC)=-23982.332 | | E(HARM)=0.000 E(CDIH)=1.925 E(NOE )=6.578 E(SANI)=74.495 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18300.834 E(kin)=1287.258 temperature=77.966 | | Etotal =-19588.092 grad(E)=18.696 E(BOND)=836.106 E(ANGL)=521.492 | | E(DIHE)=2007.382 E(IMPR)=133.465 E(VDW )=852.509 E(ELEC)=-24022.741 | | E(HARM)=0.000 E(CDIH)=1.864 E(NOE )=5.263 E(SANI)=76.569 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18343.053 E(kin)=1275.481 temperature=77.252 | | Etotal =-19618.534 grad(E)=18.289 E(BOND)=815.362 E(ANGL)=528.863 | | E(DIHE)=2005.856 E(IMPR)=148.308 E(VDW )=874.991 E(ELEC)=-24070.170 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=4.329 E(SANI)=72.782 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18372.456 E(kin)=1252.191 temperature=75.842 | | Etotal =-19624.647 grad(E)=18.369 E(BOND)=825.143 E(ANGL)=532.943 | | E(DIHE)=2007.080 E(IMPR)=138.183 E(VDW )=898.184 E(ELEC)=-24105.064 | | E(HARM)=0.000 E(CDIH)=1.752 E(NOE )=4.065 E(SANI)=73.066 | ------------------------------------------------------------------------------- NBONDS: found 748507 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18401.902 E(kin)=1246.402 temperature=75.491 | | Etotal =-19648.304 grad(E)=18.196 E(BOND)=822.732 E(ANGL)=522.144 | | E(DIHE)=2007.444 E(IMPR)=139.659 E(VDW )=911.098 E(ELEC)=-24131.085 | | E(HARM)=0.000 E(CDIH)=1.682 E(NOE )=4.557 E(SANI)=73.465 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18419.590 E(kin)=1203.011 temperature=72.863 | | Etotal =-19622.601 grad(E)=18.955 E(BOND)=855.487 E(ANGL)=550.453 | | E(DIHE)=2012.410 E(IMPR)=137.987 E(VDW )=898.386 E(ELEC)=-24159.805 | | E(HARM)=0.000 E(CDIH)=1.784 E(NOE )=4.233 E(SANI)=76.464 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971508 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.172178 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.172 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.172178 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.172 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : 0.00588 0.00391 0.00462 ang. mom. [amu A/ps] : -30168.61815 -49457.84702 81095.78181 kin. ener. [Kcal/mol] : 0.04713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-18786.219 E(kin)=824.027 temperature=49.909 | | Etotal =-19610.246 grad(E)=18.961 E(BOND)=855.487 E(ANGL)=550.453 | | E(DIHE)=2012.410 E(IMPR)=137.987 E(VDW )=898.386 E(ELEC)=-24159.805 | | E(HARM)=0.000 E(CDIH)=1.784 E(NOE )=4.233 E(SANI)=88.819 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18913.003 E(kin)=937.282 temperature=56.769 | | Etotal =-19850.285 grad(E)=16.235 E(BOND)=744.240 E(ANGL)=469.743 | | E(DIHE)=2008.381 E(IMPR)=126.719 E(VDW )=875.539 E(ELEC)=-24164.432 | | E(HARM)=0.000 E(CDIH)=1.737 E(NOE )=4.324 E(SANI)=83.465 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19024.114 E(kin)=895.153 temperature=54.217 | | Etotal =-19919.267 grad(E)=16.170 E(BOND)=763.898 E(ANGL)=453.736 | | E(DIHE)=2005.642 E(IMPR)=132.284 E(VDW )=876.994 E(ELEC)=-24238.411 | | E(HARM)=0.000 E(CDIH)=1.682 E(NOE )=4.399 E(SANI)=80.509 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19107.799 E(kin)=906.138 temperature=54.882 | | Etotal =-20013.936 grad(E)=15.414 E(BOND)=715.615 E(ANGL)=430.210 | | E(DIHE)=2001.610 E(IMPR)=127.646 E(VDW )=894.491 E(ELEC)=-24268.490 | | E(HARM)=0.000 E(CDIH)=0.993 E(NOE )=4.929 E(SANI)=79.059 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19174.602 E(kin)=877.187 temperature=53.129 | | Etotal =-20051.789 grad(E)=15.483 E(BOND)=740.849 E(ANGL)=421.611 | | E(DIHE)=2002.019 E(IMPR)=119.816 E(VDW )=904.509 E(ELEC)=-24327.337 | | E(HARM)=0.000 E(CDIH)=2.017 E(NOE )=4.076 E(SANI)=80.652 | ------------------------------------------------------------------------------- NBONDS: found 749872 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19222.728 E(kin)=873.362 temperature=52.897 | | Etotal =-20096.089 grad(E)=14.856 E(BOND)=701.479 E(ANGL)=415.925 | | E(DIHE)=2004.270 E(IMPR)=125.159 E(VDW )=904.982 E(ELEC)=-24333.134 | | E(HARM)=0.000 E(CDIH)=2.041 E(NOE )=4.485 E(SANI)=78.704 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19254.539 E(kin)=844.845 temperature=51.170 | | Etotal =-20099.384 grad(E)=15.120 E(BOND)=721.827 E(ANGL)=427.454 | | E(DIHE)=2004.481 E(IMPR)=124.696 E(VDW )=908.583 E(ELEC)=-24372.398 | | E(HARM)=0.000 E(CDIH)=1.957 E(NOE )=4.618 E(SANI)=79.398 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19279.972 E(kin)=847.625 temperature=51.338 | | Etotal =-20127.597 grad(E)=14.857 E(BOND)=694.526 E(ANGL)=412.075 | | E(DIHE)=2005.566 E(IMPR)=123.440 E(VDW )=930.129 E(ELEC)=-24382.020 | | E(HARM)=0.000 E(CDIH)=1.767 E(NOE )=4.866 E(SANI)=82.055 | ------------------------------------------------------------------------------- NBONDS: found 751070 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19293.389 E(kin)=798.441 temperature=48.359 | | Etotal =-20091.830 grad(E)=15.591 E(BOND)=739.075 E(ANGL)=428.030 | | E(DIHE)=2003.326 E(IMPR)=122.890 E(VDW )=960.030 E(ELEC)=-24434.841 | | E(HARM)=0.000 E(CDIH)=0.988 E(NOE )=5.244 E(SANI)=83.428 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967188 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) EVALUATE: symbol $KSANI1 set to 0.200000 (real) CNSsolve> sani SANI> class=rdc1 force=$ksani1 Setting force const for class RDC1 to 0.200 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) EVALUATE: symbol $KSANI2 set to 0.200000 (real) SANI> class=rdc2 force=$ksani2 Setting force const for class RDC2 to 0.200 SANI> end if SANI> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter PARRDR> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) SELRPN: 2282 atoms have been selected out of 5539 SELRPN: 2282 atoms have been selected out of 5539 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5539 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5539 SELRPN: 0 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 SELRPN: 134 atoms have been selected out of 5539 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {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] : -0.23858 -0.41352 0.05158 velocity [A/ps] : -0.00032 0.00049 0.01229 ang. mom. [amu A/ps] : -73873.50273 -23130.94850 -95461.03382 kin. ener. [Kcal/mol] : 0.10013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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)=-19667.360 E(kin)=410.989 temperature=24.892 | | Etotal =-20078.349 grad(E)=15.596 E(BOND)=739.075 E(ANGL)=428.030 | | E(DIHE)=2003.326 E(IMPR)=122.890 E(VDW )=960.030 E(ELEC)=-24434.841 | | E(HARM)=0.000 E(CDIH)=0.988 E(NOE )=5.244 E(SANI)=96.909 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19785.002 E(kin)=531.522 temperature=32.193 | | Etotal =-20316.524 grad(E)=12.191 E(BOND)=636.047 E(ANGL)=345.282 | | E(DIHE)=2005.341 E(IMPR)=112.811 E(VDW )=931.710 E(ELEC)=-24445.831 | | E(HARM)=0.000 E(CDIH)=1.231 E(NOE )=4.681 E(SANI)=92.203 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19893.323 E(kin)=485.404 temperature=29.400 | | Etotal =-20378.727 grad(E)=12.299 E(BOND)=656.110 E(ANGL)=342.596 | | E(DIHE)=2004.575 E(IMPR)=109.549 E(VDW )=911.348 E(ELEC)=-24496.858 | | E(HARM)=0.000 E(CDIH)=1.471 E(NOE )=4.393 E(SANI)=88.090 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19977.918 E(kin)=485.924 temperature=29.431 | | Etotal =-20463.842 grad(E)=11.316 E(BOND)=618.611 E(ANGL)=320.218 | | E(DIHE)=2002.874 E(IMPR)=106.318 E(VDW )=907.199 E(ELEC)=-24511.647 | | E(HARM)=0.000 E(CDIH)=1.786 E(NOE )=4.045 E(SANI)=86.754 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20039.956 E(kin)=463.093 temperature=28.048 | | Etotal =-20503.049 grad(E)=11.072 E(BOND)=639.126 E(ANGL)=312.883 | | E(DIHE)=1998.901 E(IMPR)=102.332 E(VDW )=926.308 E(ELEC)=-24575.662 | | E(HARM)=0.000 E(CDIH)=1.665 E(NOE )=3.812 E(SANI)=87.584 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20081.679 E(kin)=455.588 temperature=27.594 | | Etotal =-20537.267 grad(E)=10.662 E(BOND)=608.290 E(ANGL)=310.612 | | E(DIHE)=1995.183 E(IMPR)=104.630 E(VDW )=945.748 E(ELEC)=-24593.810 | | E(HARM)=0.000 E(CDIH)=1.050 E(NOE )=4.089 E(SANI)=86.941 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20109.579 E(kin)=425.896 temperature=25.795 | | Etotal =-20535.476 grad(E)=10.795 E(BOND)=626.136 E(ANGL)=311.130 | | E(DIHE)=1996.533 E(IMPR)=103.435 E(VDW )=950.210 E(ELEC)=-24616.151 | | E(HARM)=0.000 E(CDIH)=1.015 E(NOE )=3.961 E(SANI)=88.255 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20130.151 E(kin)=435.167 temperature=26.357 | | Etotal =-20565.318 grad(E)=10.282 E(BOND)=599.354 E(ANGL)=297.580 | | E(DIHE)=1998.064 E(IMPR)=102.104 E(VDW )=947.274 E(ELEC)=-24604.751 | | E(HARM)=0.000 E(CDIH)=1.268 E(NOE )=3.706 E(SANI)=90.082 | ------------------------------------------------------------------------------- NBONDS: found 752709 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20143.619 E(kin)=394.831 temperature=23.914 | | Etotal =-20538.451 grad(E)=11.273 E(BOND)=633.234 E(ANGL)=319.698 | | E(DIHE)=1998.142 E(IMPR)=106.005 E(VDW )=962.469 E(ELEC)=-24652.792 | | E(HARM)=0.000 E(CDIH)=1.375 E(NOE )=3.538 E(SANI)=89.880 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.23858 -0.41352 0.05158 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> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.956554 (real) CNSsolve> if ($critical > 5. ) then NEXTCD: condition evaluated as false CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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> CNSsolve> if ( $HaveSymmetry = "yes" ) then CNSsolve> evaluate ($k_ncs = min($fin_ncs, $k_ncs*$ncs_fac)) CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then CNSsolve> evaluate ($ksani1 = min($ksani1_f, $ksani1 * $sani1_fctr)) CNSsolve> sani CNSsolve> class=rdc1 force=$ksani1 CNSsolve> if ( $HaveRDC2 = "yes" ) then CNSsolve> evaluate ($ksani2 = min($ksani2_f, $ksani2 * $sani2_fctr)) CNSsolve> class=rdc2 force=$ksani2 CNSsolve> end if CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> {* Activate if dimer present *} CNSsolve> if ( $HaveSymmetry = "yes" ) then CNSsolve> ncs restraints CNSsolve> initialize CNSsolve> group CNSsolve> equi ( _SymmSel1_ ) CNSsolve> equi ( _SymmSel2_ ) CNSsolve> weight = $k_ncs CNSsolve> end CNSsolve> ? CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> parameter CNSsolve> angle((not resn tip3) and not resn ANI) ((not resn tip3) and not resn ANI) CNSsolve> ((not resn tip3) and not resn ANI) $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> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN CNSsolve> end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) CNSsolve> do (vy=maxwell($bath)) (all) CNSsolve> do (vz=maxwell($bath)) (all) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=$coolcycl timest=$timestepcool {ps} CNSsolve> temperature=$bath tcoupling = true CNSsolve> nprint=50 CNSsolve> end CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) CNSsolve> if ($critical > 5. ) then CNSsolve> display ** rerun job with smaller timestep in cooling, currently is: $timestepcool CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> evaluate ($bath = $bath - 25) CNSsolve> end loop cool CNSsolve> {* ---------------------------- end of cooling ------------------------------ *} CNSsolve> CNSsolve> fix selection=(resn ANI) end SELRPN: 8 atoms have been selected out of 5539 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 16593 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20538.451 grad(E)=11.273 E(BOND)=633.234 E(ANGL)=319.698 | | E(DIHE)=1998.142 E(IMPR)=106.005 E(VDW )=962.469 E(ELEC)=-24652.792 | | E(HARM)=0.000 E(CDIH)=1.375 E(NOE )=3.538 E(SANI)=89.880 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20549.492 grad(E)=10.824 E(BOND)=628.851 E(ANGL)=313.930 | | E(DIHE)=1998.089 E(IMPR)=105.249 E(VDW )=962.406 E(ELEC)=-24652.765 | | E(HARM)=0.000 E(CDIH)=1.373 E(NOE )=3.539 E(SANI)=89.836 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-20628.415 grad(E)=7.469 E(BOND)=596.375 E(ANGL)=273.011 | | E(DIHE)=1997.664 E(IMPR)=100.787 E(VDW )=961.910 E(ELEC)=-24652.524 | | E(HARM)=0.000 E(CDIH)=1.366 E(NOE )=3.547 E(SANI)=89.449 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-20678.172 grad(E)=8.004 E(BOND)=570.257 E(ANGL)=248.747 | | E(DIHE)=1997.151 E(IMPR)=102.616 E(VDW )=961.368 E(ELEC)=-24652.131 | | E(HARM)=0.000 E(CDIH)=1.388 E(NOE )=3.565 E(SANI)=88.868 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-20545.133 grad(E)=37.148 E(BOND)=544.984 E(ANGL)=237.719 | | E(DIHE)=1997.834 E(IMPR)=271.614 E(VDW )=961.087 E(ELEC)=-24651.666 | | E(HARM)=0.000 E(CDIH)=1.336 E(NOE )=3.597 E(SANI)=88.361 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-20696.156 grad(E)=7.571 E(BOND)=561.236 E(ANGL)=242.667 | | E(DIHE)=1997.309 E(IMPR)=99.730 E(VDW )=961.241 E(ELEC)=-24652.016 | | E(HARM)=0.000 E(CDIH)=1.372 E(NOE )=3.572 E(SANI)=88.733 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-20722.149 grad(E)=5.194 E(BOND)=548.858 E(ANGL)=233.678 | | E(DIHE)=1997.343 E(IMPR)=95.623 E(VDW )=961.190 E(ELEC)=-24652.379 | | E(HARM)=0.000 E(CDIH)=1.340 E(NOE )=3.581 E(SANI)=88.617 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20738.040 grad(E)=5.905 E(BOND)=535.893 E(ANGL)=227.580 | | E(DIHE)=1997.429 E(IMPR)=99.441 E(VDW )=961.240 E(ELEC)=-24652.964 | | E(HARM)=0.000 E(CDIH)=1.297 E(NOE )=3.600 E(SANI)=88.444 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20759.866 grad(E)=4.906 E(BOND)=524.595 E(ANGL)=222.984 | | E(DIHE)=1997.219 E(IMPR)=94.694 E(VDW )=961.301 E(ELEC)=-24653.889 | | E(HARM)=0.000 E(CDIH)=1.278 E(NOE )=3.629 E(SANI)=88.323 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-20760.302 grad(E)=4.250 E(BOND)=525.437 E(ANGL)=223.068 | | E(DIHE)=1997.243 E(IMPR)=93.203 E(VDW )=961.281 E(ELEC)=-24653.775 | | E(HARM)=0.000 E(CDIH)=1.280 E(NOE )=3.625 E(SANI)=88.337 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20775.369 grad(E)=4.448 E(BOND)=518.607 E(ANGL)=216.616 | | E(DIHE)=1997.060 E(IMPR)=92.781 E(VDW )=961.102 E(ELEC)=-24654.782 | | E(HARM)=0.000 E(CDIH)=1.299 E(NOE )=3.639 E(SANI)=88.310 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20777.041 grad(E)=6.182 E(BOND)=516.794 E(ANGL)=215.044 | | E(DIHE)=1996.982 E(IMPR)=95.082 E(VDW )=961.049 E(ELEC)=-24655.249 | | E(HARM)=0.000 E(CDIH)=1.309 E(NOE )=3.647 E(SANI)=88.300 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20778.755 grad(E)=7.852 E(BOND)=515.331 E(ANGL)=214.090 | | E(DIHE)=1996.523 E(IMPR)=98.044 E(VDW )=960.835 E(ELEC)=-24656.891 | | E(HARM)=0.000 E(CDIH)=1.348 E(NOE )=3.665 E(SANI)=88.301 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-20785.865 grad(E)=2.968 E(BOND)=514.937 E(ANGL)=213.334 | | E(DIHE)=1996.735 E(IMPR)=91.053 E(VDW )=960.908 E(ELEC)=-24656.114 | | E(HARM)=0.000 E(CDIH)=1.329 E(NOE )=3.656 E(SANI)=88.298 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20789.400 grad(E)=2.417 E(BOND)=513.961 E(ANGL)=211.967 | | E(DIHE)=1996.749 E(IMPR)=90.327 E(VDW )=960.757 E(ELEC)=-24656.445 | | E(HARM)=0.000 E(CDIH)=1.325 E(NOE )=3.653 E(SANI)=88.308 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20794.846 grad(E)=2.910 E(BOND)=511.938 E(ANGL)=209.276 | | E(DIHE)=1996.807 E(IMPR)=91.168 E(VDW )=960.273 E(ELEC)=-24657.614 | | E(HARM)=0.000 E(CDIH)=1.315 E(NOE )=3.642 E(SANI)=88.350 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20799.119 grad(E)=4.060 E(BOND)=510.672 E(ANGL)=208.580 | | E(DIHE)=1996.724 E(IMPR)=92.384 E(VDW )=959.247 E(ELEC)=-24660.029 | | E(HARM)=0.000 E(CDIH)=1.283 E(NOE )=3.615 E(SANI)=88.403 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20800.584 grad(E)=2.548 E(BOND)=510.656 E(ANGL)=208.185 | | E(DIHE)=1996.749 E(IMPR)=90.170 E(VDW )=959.574 E(ELEC)=-24659.218 | | E(HARM)=0.000 E(CDIH)=1.292 E(NOE )=3.624 E(SANI)=88.383 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20803.591 grad(E)=4.939 E(BOND)=509.498 E(ANGL)=207.037 | | E(DIHE)=1996.701 E(IMPR)=92.177 E(VDW )=958.835 E(ELEC)=-24661.057 | | E(HARM)=0.000 E(CDIH)=1.269 E(NOE )=3.609 E(SANI)=88.340 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20803.912 grad(E)=3.736 E(BOND)=509.682 E(ANGL)=207.205 | | E(DIHE)=1996.712 E(IMPR)=90.870 E(VDW )=959.004 E(ELEC)=-24660.622 | | E(HARM)=0.000 E(CDIH)=1.274 E(NOE )=3.612 E(SANI)=88.350 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20809.262 grad(E)=2.493 E(BOND)=508.868 E(ANGL)=206.408 | | E(DIHE)=1996.600 E(IMPR)=89.622 E(VDW )=958.413 E(ELEC)=-24662.342 | | E(HARM)=0.000 E(CDIH)=1.254 E(NOE )=3.599 E(SANI)=88.316 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20812.393 grad(E)=2.483 E(BOND)=508.915 E(ANGL)=206.596 | | E(DIHE)=1996.438 E(IMPR)=90.010 E(VDW )=957.574 E(ELEC)=-24665.000 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=3.581 E(SANI)=88.270 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20818.187 grad(E)=2.102 E(BOND)=508.478 E(ANGL)=205.627 | | E(DIHE)=1996.363 E(IMPR)=89.314 E(VDW )=956.846 E(ELEC)=-24667.765 | | E(HARM)=0.000 E(CDIH)=1.215 E(NOE )=3.570 E(SANI)=88.165 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20821.153 grad(E)=3.564 E(BOND)=509.173 E(ANGL)=205.873 | | E(DIHE)=1996.270 E(IMPR)=90.411 E(VDW )=955.935 E(ELEC)=-24671.603 | | E(HARM)=0.000 E(CDIH)=1.205 E(NOE )=3.557 E(SANI)=88.025 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-20810.455 grad(E)=10.554 E(BOND)=512.458 E(ANGL)=208.884 | | E(DIHE)=1996.245 E(IMPR)=103.361 E(VDW )=954.609 E(ELEC)=-24678.448 | | E(HARM)=0.000 E(CDIH)=1.203 E(NOE )=3.541 E(SANI)=87.691 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20823.873 grad(E)=2.243 E(BOND)=509.762 E(ANGL)=206.221 | | E(DIHE)=1996.258 E(IMPR)=89.462 E(VDW )=955.482 E(ELEC)=-24673.733 | | E(HARM)=0.000 E(CDIH)=1.203 E(NOE )=3.552 E(SANI)=87.919 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20825.822 grad(E)=1.982 E(BOND)=509.675 E(ANGL)=205.942 | | E(DIHE)=1996.228 E(IMPR)=89.170 E(VDW )=955.308 E(ELEC)=-24674.767 | | E(HARM)=0.000 E(CDIH)=1.202 E(NOE )=3.548 E(SANI)=87.872 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-20831.530 grad(E)=2.556 E(BOND)=510.859 E(ANGL)=206.436 | | E(DIHE)=1996.057 E(IMPR)=89.732 E(VDW )=954.360 E(ELEC)=-24681.284 | | E(HARM)=0.000 E(CDIH)=1.200 E(NOE )=3.530 E(SANI)=87.581 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20838.435 grad(E)=3.450 E(BOND)=511.848 E(ANGL)=206.777 | | E(DIHE)=1995.605 E(IMPR)=91.195 E(VDW )=953.423 E(ELEC)=-24689.309 | | E(HARM)=0.000 E(CDIH)=1.215 E(NOE )=3.514 E(SANI)=87.298 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20838.502 grad(E)=3.141 E(BOND)=511.664 E(ANGL)=206.631 | | E(DIHE)=1995.644 E(IMPR)=90.613 E(VDW )=953.491 E(ELEC)=-24688.595 | | E(HARM)=0.000 E(CDIH)=1.213 E(NOE )=3.515 E(SANI)=87.323 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-20846.693 grad(E)=3.344 E(BOND)=512.358 E(ANGL)=207.330 | | E(DIHE)=1995.244 E(IMPR)=89.862 E(VDW )=952.761 E(ELEC)=-24696.120 | | E(HARM)=0.000 E(CDIH)=1.227 E(NOE )=3.506 E(SANI)=87.139 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20846.951 grad(E)=3.984 E(BOND)=512.774 E(ANGL)=207.844 | | E(DIHE)=1995.162 E(IMPR)=90.489 E(VDW )=952.651 E(ELEC)=-24697.708 | | E(HARM)=0.000 E(CDIH)=1.231 E(NOE )=3.505 E(SANI)=87.101 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-20845.805 grad(E)=7.463 E(BOND)=514.907 E(ANGL)=210.763 | | E(DIHE)=1994.987 E(IMPR)=96.434 E(VDW )=952.278 E(ELEC)=-24706.827 | | E(HARM)=0.000 E(CDIH)=1.236 E(NOE )=3.500 E(SANI)=86.919 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-20850.908 grad(E)=2.827 E(BOND)=513.450 E(ANGL)=208.831 | | E(DIHE)=1995.077 E(IMPR)=89.561 E(VDW )=952.411 E(ELEC)=-24701.986 | | E(HARM)=0.000 E(CDIH)=1.233 E(NOE )=3.502 E(SANI)=87.014 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-20854.453 grad(E)=2.355 E(BOND)=513.122 E(ANGL)=208.507 | | E(DIHE)=1995.042 E(IMPR)=88.975 E(VDW )=952.302 E(ELEC)=-24704.106 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=3.500 E(SANI)=86.982 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-20861.104 grad(E)=2.607 E(BOND)=514.235 E(ANGL)=209.751 | | E(DIHE)=1994.910 E(IMPR)=89.251 E(VDW )=952.173 E(ELEC)=-24712.969 | | E(HARM)=0.000 E(CDIH)=1.190 E(NOE )=3.495 E(SANI)=86.860 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20862.903 grad(E)=5.526 E(BOND)=516.225 E(ANGL)=210.133 | | E(DIHE)=1994.527 E(IMPR)=93.689 E(VDW )=952.668 E(ELEC)=-24721.458 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=3.483 E(SANI)=86.707 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20865.914 grad(E)=2.901 E(BOND)=514.816 E(ANGL)=209.475 | | E(DIHE)=1994.691 E(IMPR)=89.038 E(VDW )=952.373 E(ELEC)=-24717.717 | | E(HARM)=0.000 E(CDIH)=1.152 E(NOE )=3.488 E(SANI)=86.771 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-20867.798 grad(E)=4.938 E(BOND)=515.539 E(ANGL)=208.913 | | E(DIHE)=1994.535 E(IMPR)=91.190 E(VDW )=952.708 E(ELEC)=-24721.900 | | E(HARM)=0.000 E(CDIH)=1.115 E(NOE )=3.480 E(SANI)=86.621 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-20868.904 grad(E)=2.901 E(BOND)=515.065 E(ANGL)=208.885 | | E(DIHE)=1994.592 E(IMPR)=89.029 E(VDW )=952.557 E(ELEC)=-24720.320 | | E(HARM)=0.000 E(CDIH)=1.129 E(NOE )=3.483 E(SANI)=86.676 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-20872.781 grad(E)=1.567 E(BOND)=515.300 E(ANGL)=208.391 | | E(DIHE)=1994.465 E(IMPR)=88.034 E(VDW )=952.775 E(ELEC)=-24722.925 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.475 E(SANI)=86.597 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-20873.159 grad(E)=1.803 E(BOND)=515.620 E(ANGL)=208.461 | | E(DIHE)=1994.413 E(IMPR)=88.348 E(VDW )=952.892 E(ELEC)=-24724.028 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.472 E(SANI)=86.564 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-20875.833 grad(E)=1.442 E(BOND)=515.156 E(ANGL)=207.795 | | E(DIHE)=1994.322 E(IMPR)=88.222 E(VDW )=952.979 E(ELEC)=-24725.380 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=3.468 E(SANI)=86.504 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-20878.522 grad(E)=2.013 E(BOND)=514.957 E(ANGL)=207.457 | | E(DIHE)=1994.115 E(IMPR)=89.373 E(VDW )=953.292 E(ELEC)=-24728.650 | | E(HARM)=0.000 E(CDIH)=1.111 E(NOE )=3.459 E(SANI)=86.365 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20876.358 grad(E)=8.080 E(BOND)=514.244 E(ANGL)=207.108 | | E(DIHE)=1993.688 E(IMPR)=97.279 E(VDW )=953.894 E(ELEC)=-24733.258 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=3.441 E(SANI)=86.115 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-20880.753 grad(E)=3.197 E(BOND)=514.418 E(ANGL)=207.015 | | E(DIHE)=1993.934 E(IMPR)=90.118 E(VDW )=953.505 E(ELEC)=-24730.570 | | E(HARM)=0.000 E(CDIH)=1.119 E(NOE )=3.451 E(SANI)=86.259 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-20884.363 grad(E)=2.149 E(BOND)=513.940 E(ANGL)=206.724 | | E(DIHE)=1993.778 E(IMPR)=89.318 E(VDW )=953.722 E(ELEC)=-24732.562 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=3.442 E(SANI)=86.149 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-20886.598 grad(E)=2.014 E(BOND)=514.008 E(ANGL)=207.299 | | E(DIHE)=1993.536 E(IMPR)=89.598 E(VDW )=954.194 E(ELEC)=-24735.778 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=3.428 E(SANI)=85.977 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-20889.939 grad(E)=1.539 E(BOND)=513.538 E(ANGL)=206.624 | | E(DIHE)=1993.500 E(IMPR)=89.042 E(VDW )=954.549 E(ELEC)=-24737.624 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=3.416 E(SANI)=85.885 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-20891.034 grad(E)=2.217 E(BOND)=513.514 E(ANGL)=206.503 | | E(DIHE)=1993.468 E(IMPR)=89.641 E(VDW )=954.958 E(ELEC)=-24739.444 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=3.403 E(SANI)=85.798 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-20893.795 grad(E)=2.469 E(BOND)=513.719 E(ANGL)=206.641 | | E(DIHE)=1993.505 E(IMPR)=89.028 E(VDW )=955.949 E(ELEC)=-24742.841 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=3.374 E(SANI)=85.730 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-20894.254 grad(E)=1.725 E(BOND)=513.463 E(ANGL)=206.357 | | E(DIHE)=1993.493 E(IMPR)=88.454 E(VDW )=955.654 E(ELEC)=-24741.911 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.382 E(SANI)=85.747 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-20895.790 grad(E)=3.062 E(BOND)=512.950 E(ANGL)=205.934 | | E(DIHE)=1993.511 E(IMPR)=88.850 E(VDW )=955.997 E(ELEC)=-24743.260 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.370 E(SANI)=85.760 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-20895.846 grad(E)=2.579 E(BOND)=513.002 E(ANGL)=205.963 | | E(DIHE)=1993.508 E(IMPR)=88.560 E(VDW )=955.940 E(ELEC)=-24743.047 | | E(HARM)=0.000 E(CDIH)=1.099 E(NOE )=3.372 E(SANI)=85.758 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-20898.265 grad(E)=1.566 E(BOND)=512.611 E(ANGL)=205.741 | | E(DIHE)=1993.489 E(IMPR)=87.748 E(VDW )=956.198 E(ELEC)=-24744.305 | | E(HARM)=0.000 E(CDIH)=1.092 E(NOE )=3.361 E(SANI)=85.800 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-20899.162 grad(E)=1.511 E(BOND)=512.591 E(ANGL)=206.025 | | E(DIHE)=1993.472 E(IMPR)=87.617 E(VDW )=956.516 E(ELEC)=-24745.666 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.351 E(SANI)=85.847 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-20900.978 grad(E)=1.293 E(BOND)=512.220 E(ANGL)=205.542 | | E(DIHE)=1993.463 E(IMPR)=87.371 E(VDW )=956.688 E(ELEC)=-24746.541 | | E(HARM)=0.000 E(CDIH)=1.087 E(NOE )=3.346 E(SANI)=85.846 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-20902.931 grad(E)=2.232 E(BOND)=511.931 E(ANGL)=205.184 | | E(DIHE)=1993.445 E(IMPR)=87.818 E(VDW )=957.200 E(ELEC)=-24748.784 | | E(HARM)=0.000 E(CDIH)=1.093 E(NOE )=3.335 E(SANI)=85.848 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-20900.916 grad(E)=6.236 E(BOND)=512.321 E(ANGL)=205.210 | | E(DIHE)=1993.461 E(IMPR)=91.930 E(VDW )=958.051 E(ELEC)=-24752.088 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=3.326 E(SANI)=85.772 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-20904.419 grad(E)=2.124 E(BOND)=511.911 E(ANGL)=204.973 | | E(DIHE)=1993.449 E(IMPR)=87.583 E(VDW )=957.511 E(ELEC)=-24750.090 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=3.331 E(SANI)=85.817 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0000 ----------------------- | Etotal =-20906.428 grad(E)=1.488 E(BOND)=511.837 E(ANGL)=204.517 | | E(DIHE)=1993.403 E(IMPR)=87.224 E(VDW )=957.830 E(ELEC)=-24751.440 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.328 E(SANI)=85.776 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20907.110 grad(E)=1.963 E(BOND)=511.941 E(ANGL)=204.274 | | E(DIHE)=1993.360 E(IMPR)=87.782 E(VDW )=958.181 E(ELEC)=-24752.807 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.325 E(SANI)=85.735 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-20910.229 grad(E)=1.233 E(BOND)=512.115 E(ANGL)=203.731 | | E(DIHE)=1993.294 E(IMPR)=87.218 E(VDW )=958.727 E(ELEC)=-24755.385 | | E(HARM)=0.000 E(CDIH)=1.097 E(NOE )=3.322 E(SANI)=85.652 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-20910.717 grad(E)=1.491 E(BOND)=512.509 E(ANGL)=203.797 | | E(DIHE)=1993.260 E(IMPR)=87.495 E(VDW )=959.082 E(ELEC)=-24756.882 | | E(HARM)=0.000 E(CDIH)=1.095 E(NOE )=3.321 E(SANI)=85.605 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-20913.471 grad(E)=1.251 E(BOND)=512.651 E(ANGL)=203.487 | | E(DIHE)=1993.197 E(IMPR)=87.345 E(VDW )=959.470 E(ELEC)=-24759.583 | | E(HARM)=0.000 E(CDIH)=1.087 E(NOE )=3.321 E(SANI)=85.552 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-20913.969 grad(E)=1.731 E(BOND)=513.053 E(ANGL)=203.692 | | E(DIHE)=1993.161 E(IMPR)=87.762 E(VDW )=959.753 E(ELEC)=-24761.313 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.322 E(SANI)=85.520 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-20911.607 grad(E)=6.291 E(BOND)=514.099 E(ANGL)=204.101 | | E(DIHE)=1993.101 E(IMPR)=92.602 E(VDW )=960.406 E(ELEC)=-24765.835 | | E(HARM)=0.000 E(CDIH)=1.089 E(NOE )=3.331 E(SANI)=85.498 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-20915.161 grad(E)=2.105 E(BOND)=513.296 E(ANGL)=203.680 | | E(DIHE)=1993.137 E(IMPR)=87.806 E(VDW )=959.973 E(ELEC)=-24762.974 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.325 E(SANI)=85.511 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-20916.925 grad(E)=1.498 E(BOND)=513.481 E(ANGL)=203.528 | | E(DIHE)=1993.194 E(IMPR)=87.437 E(VDW )=960.157 E(ELEC)=-24764.660 | | E(HARM)=0.000 E(CDIH)=1.092 E(NOE )=3.331 E(SANI)=85.514 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-20917.452 grad(E)=2.024 E(BOND)=513.811 E(ANGL)=203.575 | | E(DIHE)=1993.249 E(IMPR)=87.823 E(VDW )=960.348 E(ELEC)=-24766.211 | | E(HARM)=0.000 E(CDIH)=1.099 E(NOE )=3.336 E(SANI)=85.518 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-20920.281 grad(E)=1.323 E(BOND)=514.333 E(ANGL)=203.427 | | E(DIHE)=1993.300 E(IMPR)=86.980 E(VDW )=960.722 E(ELEC)=-24769.071 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=3.351 E(SANI)=85.559 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-20920.658 grad(E)=1.640 E(BOND)=514.814 E(ANGL)=203.582 | | E(DIHE)=1993.331 E(IMPR)=87.160 E(VDW )=960.948 E(ELEC)=-24770.560 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=3.359 E(SANI)=85.582 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.417 grad(E)=1.788 E(BOND)=515.016 E(ANGL)=202.843 | | E(DIHE)=1993.209 E(IMPR)=86.931 E(VDW )=961.495 E(ELEC)=-24773.069 | | E(HARM)=0.000 E(CDIH)=1.134 E(NOE )=3.375 E(SANI)=85.650 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.803 grad(E)=2.557 E(BOND)=515.395 E(ANGL)=202.754 | | E(DIHE)=1993.147 E(IMPR)=87.286 E(VDW )=961.821 E(ELEC)=-24774.416 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=3.384 E(SANI)=85.688 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.250 grad(E)=4.153 E(BOND)=516.889 E(ANGL)=203.058 | | E(DIHE)=1993.083 E(IMPR)=88.511 E(VDW )=962.861 E(ELEC)=-24777.961 | | E(HARM)=0.000 E(CDIH)=1.151 E(NOE )=3.411 E(SANI)=85.748 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-20925.248 grad(E)=1.398 E(BOND)=515.910 E(ANGL)=202.680 | | E(DIHE)=1993.115 E(IMPR)=86.565 E(VDW )=962.276 E(ELEC)=-24776.048 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.396 E(SANI)=85.715 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-20925.981 grad(E)=1.246 E(BOND)=515.851 E(ANGL)=202.515 | | E(DIHE)=1993.132 E(IMPR)=86.427 E(VDW )=962.374 E(ELEC)=-24776.535 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.397 E(SANI)=85.715 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-20928.130 grad(E)=1.451 E(BOND)=516.231 E(ANGL)=202.404 | | E(DIHE)=1993.249 E(IMPR)=86.257 E(VDW )=963.059 E(ELEC)=-24779.603 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.407 E(SANI)=85.721 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20929.100 grad(E)=3.410 E(BOND)=516.290 E(ANGL)=202.362 | | E(DIHE)=1993.324 E(IMPR)=87.827 E(VDW )=963.939 E(ELEC)=-24783.125 | | E(HARM)=0.000 E(CDIH)=1.150 E(NOE )=3.414 E(SANI)=85.719 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-20929.863 grad(E)=2.012 E(BOND)=516.137 E(ANGL)=202.226 | | E(DIHE)=1993.292 E(IMPR)=86.360 E(VDW )=963.568 E(ELEC)=-24781.723 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=3.411 E(SANI)=85.719 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-20931.245 grad(E)=2.523 E(BOND)=515.970 E(ANGL)=202.110 | | E(DIHE)=1993.303 E(IMPR)=86.764 E(VDW )=964.121 E(ELEC)=-24783.788 | | E(HARM)=0.000 E(CDIH)=1.154 E(NOE )=3.415 E(SANI)=85.706 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-20931.304 grad(E)=2.088 E(BOND)=515.969 E(ANGL)=202.092 | | E(DIHE)=1993.301 E(IMPR)=86.476 E(VDW )=964.024 E(ELEC)=-24783.440 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=3.414 E(SANI)=85.708 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-20933.363 grad(E)=1.249 E(BOND)=515.788 E(ANGL)=202.025 | | E(DIHE)=1993.326 E(IMPR)=85.784 E(VDW )=964.548 E(ELEC)=-24785.107 | | E(HARM)=0.000 E(CDIH)=1.160 E(NOE )=3.417 E(SANI)=85.696 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-20933.830 grad(E)=1.411 E(BOND)=515.857 E(ANGL)=202.232 | | E(DIHE)=1993.349 E(IMPR)=85.847 E(VDW )=964.972 E(ELEC)=-24786.359 | | E(HARM)=0.000 E(CDIH)=1.165 E(NOE )=3.420 E(SANI)=85.688 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-20935.629 grad(E)=1.112 E(BOND)=515.451 E(ANGL)=201.792 | | E(DIHE)=1993.337 E(IMPR)=85.636 E(VDW )=965.368 E(ELEC)=-24787.476 | | E(HARM)=0.000 E(CDIH)=1.172 E(NOE )=3.420 E(SANI)=85.672 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20937.050 grad(E)=1.519 E(BOND)=515.266 E(ANGL)=201.648 | | E(DIHE)=1993.321 E(IMPR)=85.919 E(VDW )=966.226 E(ELEC)=-24789.678 | | E(HARM)=0.000 E(CDIH)=1.187 E(NOE )=3.419 E(SANI)=85.642 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-20933.633 grad(E)=6.477 E(BOND)=514.910 E(ANGL)=201.821 | | E(DIHE)=1993.205 E(IMPR)=91.112 E(VDW )=967.563 E(ELEC)=-24792.437 | | E(HARM)=0.000 E(CDIH)=1.220 E(NOE )=3.413 E(SANI)=85.560 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-20938.103 grad(E)=1.931 E(BOND)=514.971 E(ANGL)=201.491 | | E(DIHE)=1993.280 E(IMPR)=85.871 E(VDW )=966.637 E(ELEC)=-24790.582 | | E(HARM)=0.000 E(CDIH)=1.198 E(NOE )=3.417 E(SANI)=85.614 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-20939.467 grad(E)=1.243 E(BOND)=514.576 E(ANGL)=201.312 | | E(DIHE)=1993.281 E(IMPR)=85.529 E(VDW )=967.005 E(ELEC)=-24791.362 | | E(HARM)=0.000 E(CDIH)=1.211 E(NOE )=3.414 E(SANI)=85.568 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-20939.597 grad(E)=1.512 E(BOND)=514.469 E(ANGL)=201.313 | | E(DIHE)=1993.282 E(IMPR)=85.682 E(VDW )=967.167 E(ELEC)=-24791.689 | | E(HARM)=0.000 E(CDIH)=1.217 E(NOE )=3.413 E(SANI)=85.548 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-20940.821 grad(E)=1.024 E(BOND)=514.053 E(ANGL)=201.202 | | E(DIHE)=1993.272 E(IMPR)=85.372 E(VDW )=967.433 E(ELEC)=-24792.297 | | E(HARM)=0.000 E(CDIH)=1.230 E(NOE )=3.411 E(SANI)=85.504 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-20941.044 grad(E)=1.269 E(BOND)=513.866 E(ANGL)=201.235 | | E(DIHE)=1993.266 E(IMPR)=85.539 E(VDW )=967.614 E(ELEC)=-24792.689 | | E(HARM)=0.000 E(CDIH)=1.238 E(NOE )=3.409 E(SANI)=85.476 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-20942.326 grad(E)=1.407 E(BOND)=513.329 E(ANGL)=200.943 | | E(DIHE)=1993.269 E(IMPR)=85.481 E(VDW )=967.893 E(ELEC)=-24793.339 | | E(HARM)=0.000 E(CDIH)=1.249 E(NOE )=3.407 E(SANI)=85.441 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20942.469 grad(E)=1.922 E(BOND)=513.161 E(ANGL)=200.907 | | E(DIHE)=1993.272 E(IMPR)=85.715 E(VDW )=968.030 E(ELEC)=-24793.639 | | E(HARM)=0.000 E(CDIH)=1.254 E(NOE )=3.406 E(SANI)=85.425 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-20943.102 grad(E)=2.064 E(BOND)=512.800 E(ANGL)=200.865 | | E(DIHE)=1993.316 E(IMPR)=85.930 E(VDW )=968.509 E(ELEC)=-24794.553 | | E(HARM)=0.000 E(CDIH)=1.268 E(NOE )=3.404 E(SANI)=85.359 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20943.385 grad(E)=1.198 E(BOND)=512.876 E(ANGL)=200.817 | | E(DIHE)=1993.299 E(IMPR)=85.468 E(VDW )=968.332 E(ELEC)=-24794.227 | | E(HARM)=0.000 E(CDIH)=1.263 E(NOE )=3.405 E(SANI)=85.383 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-20943.976 grad(E)=1.061 E(BOND)=512.751 E(ANGL)=200.634 | | E(DIHE)=1993.313 E(IMPR)=85.401 E(VDW )=968.438 E(ELEC)=-24794.548 | | E(HARM)=0.000 E(CDIH)=1.262 E(NOE )=3.403 E(SANI)=85.370 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-20945.545 grad(E)=1.156 E(BOND)=512.558 E(ANGL)=200.276 | | E(DIHE)=1993.404 E(IMPR)=85.559 E(VDW )=969.109 E(ELEC)=-24796.401 | | E(HARM)=0.000 E(CDIH)=1.259 E(NOE )=3.395 E(SANI)=85.297 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20946.738 grad(E)=2.181 E(BOND)=512.678 E(ANGL)=200.312 | | E(DIHE)=1993.222 E(IMPR)=86.295 E(VDW )=969.903 E(ELEC)=-24798.967 | | E(HARM)=0.000 E(CDIH)=1.247 E(NOE )=3.382 E(SANI)=85.190 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-20946.964 grad(E)=1.564 E(BOND)=512.540 E(ANGL)=200.165 | | E(DIHE)=1993.272 E(IMPR)=85.774 E(VDW )=969.665 E(ELEC)=-24798.235 | | E(HARM)=0.000 E(CDIH)=1.250 E(NOE )=3.385 E(SANI)=85.220 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-20947.027 grad(E)=3.080 E(BOND)=512.865 E(ANGL)=200.475 | | E(DIHE)=1993.178 E(IMPR)=86.654 E(VDW )=970.319 E(ELEC)=-24800.299 | | E(HARM)=0.000 E(CDIH)=1.243 E(NOE )=3.376 E(SANI)=85.161 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-20947.689 grad(E)=1.454 E(BOND)=512.643 E(ANGL)=200.236 | | E(DIHE)=1993.223 E(IMPR)=85.691 E(VDW )=969.992 E(ELEC)=-24799.291 | | E(HARM)=0.000 E(CDIH)=1.246 E(NOE )=3.381 E(SANI)=85.189 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-20948.535 grad(E)=0.978 E(BOND)=512.739 E(ANGL)=200.241 | | E(DIHE)=1993.182 E(IMPR)=85.469 E(VDW )=970.297 E(ELEC)=-24800.254 | | E(HARM)=0.000 E(CDIH)=1.246 E(NOE )=3.378 E(SANI)=85.166 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-20948.665 grad(E)=1.194 E(BOND)=512.836 E(ANGL)=200.295 | | E(DIHE)=1993.160 E(IMPR)=85.598 E(VDW )=970.478 E(ELEC)=-24800.807 | | E(HARM)=0.000 E(CDIH)=1.246 E(NOE )=3.376 E(SANI)=85.153 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-20949.688 grad(E)=0.958 E(BOND)=512.893 E(ANGL)=200.107 | | E(DIHE)=1993.180 E(IMPR)=85.419 E(VDW )=970.822 E(ELEC)=-24801.870 | | E(HARM)=0.000 E(CDIH)=1.250 E(NOE )=3.375 E(SANI)=85.137 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-20950.423 grad(E)=1.333 E(BOND)=513.289 E(ANGL)=200.105 | | E(DIHE)=1993.222 E(IMPR)=85.552 E(VDW )=971.482 E(ELEC)=-24803.815 | | E(HARM)=0.000 E(CDIH)=1.258 E(NOE )=3.374 E(SANI)=85.109 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-20949.002 grad(E)=4.874 E(BOND)=513.897 E(ANGL)=200.230 | | E(DIHE)=1993.130 E(IMPR)=88.545 E(VDW )=972.528 E(ELEC)=-24807.058 | | E(HARM)=0.000 E(CDIH)=1.267 E(NOE )=3.374 E(SANI)=85.085 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-20951.048 grad(E)=1.601 E(BOND)=513.422 E(ANGL)=200.057 | | E(DIHE)=1993.187 E(IMPR)=85.677 E(VDW )=971.843 E(ELEC)=-24804.970 | | E(HARM)=0.000 E(CDIH)=1.261 E(NOE )=3.374 E(SANI)=85.100 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-20952.071 grad(E)=1.157 E(BOND)=513.502 E(ANGL)=199.957 | | E(DIHE)=1993.164 E(IMPR)=85.476 E(VDW )=972.206 E(ELEC)=-24806.093 | | E(HARM)=0.000 E(CDIH)=1.265 E(NOE )=3.375 E(SANI)=85.077 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-20952.755 grad(E)=1.258 E(BOND)=513.889 E(ANGL)=200.101 | | E(DIHE)=1993.129 E(IMPR)=85.606 E(VDW )=972.865 E(ELEC)=-24808.032 | | E(HARM)=0.000 E(CDIH)=1.271 E(NOE )=3.376 E(SANI)=85.041 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-20953.827 grad(E)=1.186 E(BOND)=514.160 E(ANGL)=200.144 | | E(DIHE)=1993.078 E(IMPR)=85.686 E(VDW )=973.408 E(ELEC)=-24809.952 | | E(HARM)=0.000 E(CDIH)=1.272 E(NOE )=3.377 E(SANI)=84.999 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-20953.834 grad(E)=1.272 E(BOND)=514.195 E(ANGL)=200.160 | | E(DIHE)=1993.074 E(IMPR)=85.757 E(VDW )=973.457 E(ELEC)=-24810.122 | | E(HARM)=0.000 E(CDIH)=1.272 E(NOE )=3.377 E(SANI)=84.995 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-20955.229 grad(E)=1.292 E(BOND)=514.506 E(ANGL)=200.067 | | E(DIHE)=1993.058 E(IMPR)=85.709 E(VDW )=974.049 E(ELEC)=-24812.213 | | E(HARM)=0.000 E(CDIH)=1.268 E(NOE )=3.379 E(SANI)=84.948 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-20955.358 grad(E)=1.695 E(BOND)=514.737 E(ANGL)=200.153 | | E(DIHE)=1993.054 E(IMPR)=85.891 E(VDW )=974.305 E(ELEC)=-24813.073 | | E(HARM)=0.000 E(CDIH)=1.266 E(NOE )=3.380 E(SANI)=84.929 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-20954.537 grad(E)=3.553 E(BOND)=515.724 E(ANGL)=200.552 | | E(DIHE)=1993.058 E(IMPR)=87.548 E(VDW )=975.176 E(ELEC)=-24816.121 | | E(HARM)=0.000 E(CDIH)=1.259 E(NOE )=3.384 E(SANI)=84.883 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-20955.958 grad(E)=1.077 E(BOND)=515.057 E(ANGL)=200.230 | | E(DIHE)=1993.054 E(IMPR)=85.781 E(VDW )=974.638 E(ELEC)=-24814.274 | | E(HARM)=0.000 E(CDIH)=1.263 E(NOE )=3.381 E(SANI)=84.910 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-20956.357 grad(E)=0.972 E(BOND)=515.095 E(ANGL)=200.140 | | E(DIHE)=1993.051 E(IMPR)=85.761 E(VDW )=974.763 E(ELEC)=-24814.721 | | E(HARM)=0.000 E(CDIH)=1.261 E(NOE )=3.382 E(SANI)=84.911 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-20957.596 grad(E)=1.080 E(BOND)=515.749 E(ANGL)=200.117 | | E(DIHE)=1993.035 E(IMPR)=86.009 E(VDW )=975.639 E(ELEC)=-24817.702 | | E(HARM)=0.000 E(CDIH)=1.249 E(NOE )=3.390 E(SANI)=84.920 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.454 grad(E)=2.769 E(BOND)=516.030 E(ANGL)=200.477 | | E(DIHE)=1993.018 E(IMPR)=86.878 E(VDW )=976.635 E(ELEC)=-24821.092 | | E(HARM)=0.000 E(CDIH)=1.234 E(NOE )=3.404 E(SANI)=84.961 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-20958.706 grad(E)=1.879 E(BOND)=515.854 E(ANGL)=200.257 | | E(DIHE)=1993.022 E(IMPR)=86.271 E(VDW )=976.302 E(ELEC)=-24819.998 | | E(HARM)=0.000 E(CDIH)=1.239 E(NOE )=3.399 E(SANI)=84.947 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.696 grad(E)=1.336 E(BOND)=516.132 E(ANGL)=200.719 | | E(DIHE)=1992.957 E(IMPR)=86.154 E(VDW )=977.021 E(ELEC)=-24822.314 | | E(HARM)=0.000 E(CDIH)=1.228 E(NOE )=3.409 E(SANI)=84.997 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.708 grad(E)=1.210 E(BOND)=516.089 E(ANGL)=200.653 | | E(DIHE)=1992.963 E(IMPR)=86.097 E(VDW )=976.949 E(ELEC)=-24822.088 | | E(HARM)=0.000 E(CDIH)=1.229 E(NOE )=3.408 E(SANI)=84.992 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-20960.324 grad(E)=0.940 E(BOND)=516.079 E(ANGL)=200.622 | | E(DIHE)=1992.956 E(IMPR)=85.923 E(VDW )=977.219 E(ELEC)=-24822.766 | | E(HARM)=0.000 E(CDIH)=1.227 E(NOE )=3.412 E(SANI)=85.003 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20960.727 grad(E)=1.224 E(BOND)=516.145 E(ANGL)=200.665 | | E(DIHE)=1992.945 E(IMPR)=86.075 E(VDW )=977.692 E(ELEC)=-24823.916 | | E(HARM)=0.000 E(CDIH)=1.225 E(NOE )=3.419 E(SANI)=85.022 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-20962.039 grad(E)=1.022 E(BOND)=516.069 E(ANGL)=200.353 | | E(DIHE)=1992.898 E(IMPR)=85.864 E(VDW )=978.565 E(ELEC)=-24825.492 | | E(HARM)=0.000 E(CDIH)=1.224 E(NOE )=3.430 E(SANI)=85.049 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-20962.157 grad(E)=1.281 E(BOND)=516.136 E(ANGL)=200.348 | | E(DIHE)=1992.881 E(IMPR)=85.958 E(VDW )=978.929 E(ELEC)=-24826.125 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=3.434 E(SANI)=85.061 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-20960.260 grad(E)=4.815 E(BOND)=516.084 E(ANGL)=200.302 | | E(DIHE)=1992.940 E(IMPR)=88.657 E(VDW )=980.290 E(ELEC)=-24828.317 | | E(HARM)=0.000 E(CDIH)=1.221 E(NOE )=3.446 E(SANI)=85.117 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-20962.586 grad(E)=1.260 E(BOND)=516.066 E(ANGL)=200.270 | | E(DIHE)=1992.898 E(IMPR)=85.899 E(VDW )=979.328 E(ELEC)=-24826.784 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=3.438 E(SANI)=85.077 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0000 ----------------------- | Etotal =-20963.275 grad(E)=0.965 E(BOND)=515.871 E(ANGL)=200.163 | | E(DIHE)=1992.893 E(IMPR)=85.712 E(VDW )=979.733 E(ELEC)=-24827.403 | | E(HARM)=0.000 E(CDIH)=1.222 E(NOE )=3.440 E(SANI)=85.095 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-20963.811 grad(E)=1.115 E(BOND)=515.661 E(ANGL)=200.178 | | E(DIHE)=1992.888 E(IMPR)=85.734 E(VDW )=980.547 E(ELEC)=-24828.615 | | E(HARM)=0.000 E(CDIH)=1.220 E(NOE )=3.444 E(SANI)=85.132 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-20964.768 grad(E)=1.140 E(BOND)=515.344 E(ANGL)=200.301 | | E(DIHE)=1992.850 E(IMPR)=85.690 E(VDW )=981.501 E(ELEC)=-24830.289 | | E(HARM)=0.000 E(CDIH)=1.213 E(NOE )=3.446 E(SANI)=85.177 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-20964.769 grad(E)=1.181 E(BOND)=515.336 E(ANGL)=200.313 | | E(DIHE)=1992.848 E(IMPR)=85.714 E(VDW )=981.543 E(ELEC)=-24830.361 | | E(HARM)=0.000 E(CDIH)=1.213 E(NOE )=3.446 E(SANI)=85.179 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-20965.725 grad(E)=1.468 E(BOND)=515.148 E(ANGL)=200.492 | | E(DIHE)=1992.760 E(IMPR)=85.708 E(VDW )=982.571 E(ELEC)=-24832.271 | | E(HARM)=0.000 E(CDIH)=1.202 E(NOE )=3.445 E(SANI)=85.220 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-20965.725 grad(E)=1.466 E(BOND)=515.148 E(ANGL)=200.491 | | E(DIHE)=1992.760 E(IMPR)=85.706 E(VDW )=982.569 E(ELEC)=-24832.267 | | E(HARM)=0.000 E(CDIH)=1.202 E(NOE )=3.445 E(SANI)=85.220 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-20965.792 grad(E)=2.194 E(BOND)=515.212 E(ANGL)=200.862 | | E(DIHE)=1992.661 E(IMPR)=86.237 E(VDW )=983.642 E(ELEC)=-24834.321 | | E(HARM)=0.000 E(CDIH)=1.189 E(NOE )=3.444 E(SANI)=85.283 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-20966.220 grad(E)=0.997 E(BOND)=515.140 E(ANGL)=200.634 | | E(DIHE)=1992.708 E(IMPR)=85.618 E(VDW )=983.119 E(ELEC)=-24833.331 | | E(HARM)=0.000 E(CDIH)=1.195 E(NOE )=3.444 E(SANI)=85.252 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-20966.591 grad(E)=0.893 E(BOND)=515.103 E(ANGL)=200.573 | | E(DIHE)=1992.699 E(IMPR)=85.540 E(VDW )=983.345 E(ELEC)=-24833.753 | | E(HARM)=0.000 E(CDIH)=1.192 E(NOE )=3.444 E(SANI)=85.264 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-20967.568 grad(E)=1.034 E(BOND)=515.196 E(ANGL)=200.639 | | E(DIHE)=1992.653 E(IMPR)=85.482 E(VDW )=984.677 E(ELEC)=-24836.166 | | E(HARM)=0.000 E(CDIH)=1.175 E(NOE )=3.440 E(SANI)=85.336 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20967.079 grad(E)=3.819 E(BOND)=515.155 E(ANGL)=200.493 | | E(DIHE)=1992.638 E(IMPR)=87.056 E(VDW )=986.378 E(ELEC)=-24838.862 | | E(HARM)=0.000 E(CDIH)=1.163 E(NOE )=3.437 E(SANI)=85.463 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-20968.139 grad(E)=1.580 E(BOND)=515.106 E(ANGL)=200.477 | | E(DIHE)=1992.645 E(IMPR)=85.557 E(VDW )=985.385 E(ELEC)=-24837.307 | | E(HARM)=0.000 E(CDIH)=1.170 E(NOE )=3.439 E(SANI)=85.389 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-20968.950 grad(E)=0.916 E(BOND)=515.044 E(ANGL)=200.356 | | E(DIHE)=1992.621 E(IMPR)=85.335 E(VDW )=986.102 E(ELEC)=-24838.463 | | E(HARM)=0.000 E(CDIH)=1.165 E(NOE )=3.438 E(SANI)=85.453 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20969.127 grad(E)=0.942 E(BOND)=515.081 E(ANGL)=200.378 | | E(DIHE)=1992.604 E(IMPR)=85.384 E(VDW )=986.638 E(ELEC)=-24839.311 | | E(HARM)=0.000 E(CDIH)=1.162 E(NOE )=3.437 E(SANI)=85.501 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-20969.600 grad(E)=0.775 E(BOND)=515.005 E(ANGL)=200.298 | | E(DIHE)=1992.593 E(IMPR)=85.291 E(VDW )=987.035 E(ELEC)=-24839.955 | | E(HARM)=0.000 E(CDIH)=1.158 E(NOE )=3.438 E(SANI)=85.536 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-20969.850 grad(E)=1.083 E(BOND)=514.956 E(ANGL)=200.266 | | E(DIHE)=1992.579 E(IMPR)=85.435 E(VDW )=987.608 E(ELEC)=-24840.873 | | E(HARM)=0.000 E(CDIH)=1.154 E(NOE )=3.439 E(SANI)=85.586 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-20970.728 grad(E)=0.882 E(BOND)=514.905 E(ANGL)=200.193 | | E(DIHE)=1992.562 E(IMPR)=85.208 E(VDW )=988.663 E(ELEC)=-24842.512 | | E(HARM)=0.000 E(CDIH)=1.147 E(NOE )=3.443 E(SANI)=85.664 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-20970.770 grad(E)=1.034 E(BOND)=514.931 E(ANGL)=200.226 | | E(DIHE)=1992.558 E(IMPR)=85.245 E(VDW )=988.956 E(ELEC)=-24842.961 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=3.444 E(SANI)=85.685 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-20970.705 grad(E)=2.806 E(BOND)=515.057 E(ANGL)=200.020 | | E(DIHE)=1992.510 E(IMPR)=85.991 E(VDW )=990.250 E(ELEC)=-24844.881 | | E(HARM)=0.000 E(CDIH)=1.142 E(NOE )=3.450 E(SANI)=85.756 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-20971.166 grad(E)=1.318 E(BOND)=514.957 E(ANGL)=200.087 | | E(DIHE)=1992.534 E(IMPR)=85.256 E(VDW )=989.574 E(ELEC)=-24843.885 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.447 E(SANI)=85.719 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-20971.796 grad(E)=0.911 E(BOND)=515.030 E(ANGL)=199.913 | | E(DIHE)=1992.510 E(IMPR)=85.104 E(VDW )=990.194 E(ELEC)=-24844.898 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.450 E(SANI)=85.758 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-20972.134 grad(E)=0.884 E(BOND)=515.272 E(ANGL)=199.827 | | E(DIHE)=1992.477 E(IMPR)=85.135 E(VDW )=991.104 E(ELEC)=-24846.363 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=3.454 E(SANI)=85.816 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.691 grad(E)=0.816 E(BOND)=515.434 E(ANGL)=199.763 | | E(DIHE)=1992.445 E(IMPR)=85.068 E(VDW )=991.667 E(ELEC)=-24847.531 | | E(HARM)=0.000 E(CDIH)=1.147 E(NOE )=3.456 E(SANI)=85.860 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.896 grad(E)=1.243 E(BOND)=515.678 E(ANGL)=199.783 | | E(DIHE)=1992.412 E(IMPR)=85.222 E(VDW )=992.282 E(ELEC)=-24848.789 | | E(HARM)=0.000 E(CDIH)=1.151 E(NOE )=3.458 E(SANI)=85.908 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-20973.154 grad(E)=2.048 E(BOND)=516.213 E(ANGL)=199.932 | | E(DIHE)=1992.422 E(IMPR)=85.462 E(VDW )=993.484 E(ELEC)=-24851.282 | | E(HARM)=0.000 E(CDIH)=1.156 E(NOE )=3.462 E(SANI)=85.997 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-20973.354 grad(E)=1.196 E(BOND)=515.970 E(ANGL)=199.835 | | E(DIHE)=1992.418 E(IMPR)=85.135 E(VDW )=993.002 E(ELEC)=-24850.289 | | E(HARM)=0.000 E(CDIH)=1.154 E(NOE )=3.460 E(SANI)=85.961 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0000 ----------------------- | Etotal =-20973.951 grad(E)=0.842 E(BOND)=516.203 E(ANGL)=199.872 | | E(DIHE)=1992.387 E(IMPR)=84.957 E(VDW )=993.674 E(ELEC)=-24851.678 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=3.463 E(SANI)=86.018 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-20974.075 grad(E)=1.038 E(BOND)=516.406 E(ANGL)=199.946 | | E(DIHE)=1992.366 E(IMPR)=85.036 E(VDW )=994.159 E(ELEC)=-24852.666 | | E(HARM)=0.000 E(CDIH)=1.152 E(NOE )=3.465 E(SANI)=86.060 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-20974.889 grad(E)=0.784 E(BOND)=516.567 E(ANGL)=199.858 | | E(DIHE)=1992.305 E(IMPR)=84.883 E(VDW )=994.977 E(ELEC)=-24854.229 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=3.470 E(SANI)=86.135 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-20975.304 grad(E)=0.944 E(BOND)=516.970 E(ANGL)=199.974 | | E(DIHE)=1992.223 E(IMPR)=84.939 E(VDW )=996.136 E(ELEC)=-24856.398 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=3.477 E(SANI)=86.240 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-20975.761 grad(E)=2.383 E(BOND)=517.069 E(ANGL)=199.698 | | E(DIHE)=1992.190 E(IMPR)=85.504 E(VDW )=997.704 E(ELEC)=-24858.910 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=3.489 E(SANI)=86.370 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-20975.940 grad(E)=1.565 E(BOND)=516.988 E(ANGL)=199.732 | | E(DIHE)=1992.201 E(IMPR)=85.085 E(VDW )=997.155 E(ELEC)=-24858.039 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=3.485 E(SANI)=86.324 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-20976.662 grad(E)=0.838 E(BOND)=517.067 E(ANGL)=199.648 | | E(DIHE)=1992.218 E(IMPR)=84.857 E(VDW )=998.174 E(ELEC)=-24859.643 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=3.494 E(SANI)=86.397 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-20976.676 grad(E)=0.904 E(BOND)=517.098 E(ANGL)=199.658 | | E(DIHE)=1992.221 E(IMPR)=84.877 E(VDW )=998.337 E(ELEC)=-24859.896 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=3.495 E(SANI)=86.408 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-20977.021 grad(E)=0.762 E(BOND)=517.028 E(ANGL)=199.622 | | E(DIHE)=1992.204 E(IMPR)=84.832 E(VDW )=998.656 E(ELEC)=-24860.403 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=3.498 E(SANI)=86.419 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.333 grad(E)=1.066 E(BOND)=516.950 E(ANGL)=199.629 | | E(DIHE)=1992.167 E(IMPR)=85.012 E(VDW )=999.369 E(ELEC)=-24861.526 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=3.504 E(SANI)=86.441 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.983 grad(E)=1.222 E(BOND)=516.815 E(ANGL)=199.814 | | E(DIHE)=1992.077 E(IMPR)=85.013 E(VDW )=1000.391 E(ELEC)=-24863.175 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=3.513 E(SANI)=86.458 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-20977.983 grad(E)=1.212 E(BOND)=516.815 E(ANGL)=199.811 | | E(DIHE)=1992.078 E(IMPR)=85.009 E(VDW )=1000.380 E(ELEC)=-24863.159 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=3.513 E(SANI)=86.457 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-20978.111 grad(E)=1.838 E(BOND)=516.737 E(ANGL)=200.050 | | E(DIHE)=1992.031 E(IMPR)=85.279 E(VDW )=1001.411 E(ELEC)=-24864.694 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.521 E(SANI)=86.446 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-20978.344 grad(E)=0.959 E(BOND)=516.749 E(ANGL)=199.918 | | E(DIHE)=1992.051 E(IMPR)=84.921 E(VDW )=1000.950 E(ELEC)=-24864.010 | | E(HARM)=0.000 E(CDIH)=1.110 E(NOE )=3.517 E(SANI)=86.451 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-20978.719 grad(E)=0.836 E(BOND)=516.656 E(ANGL)=199.902 | | E(DIHE)=1992.043 E(IMPR)=84.855 E(VDW )=1001.266 E(ELEC)=-24864.512 | | E(HARM)=0.000 E(CDIH)=1.108 E(NOE )=3.519 E(SANI)=86.444 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-20979.486 grad(E)=0.901 E(BOND)=516.519 E(ANGL)=200.198 | | E(DIHE)=1992.007 E(IMPR)=84.811 E(VDW )=1002.722 E(ELEC)=-24866.784 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.529 E(SANI)=86.412 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20980.317 grad(E)=1.525 E(BOND)=516.368 E(ANGL)=200.219 | | E(DIHE)=1992.012 E(IMPR)=85.110 E(VDW )=1004.203 E(ELEC)=-24869.242 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.535 E(SANI)=86.371 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20980.334 grad(E)=1.351 E(BOND)=516.364 E(ANGL)=200.189 | | E(DIHE)=1992.011 E(IMPR)=85.008 E(VDW )=1004.019 E(ELEC)=-24868.941 | | E(HARM)=0.000 E(CDIH)=1.106 E(NOE )=3.535 E(SANI)=86.376 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-20980.606 grad(E)=2.107 E(BOND)=516.362 E(ANGL)=200.413 | | E(DIHE)=1991.986 E(IMPR)=85.415 E(VDW )=1005.313 E(ELEC)=-24871.094 | | E(HARM)=0.000 E(CDIH)=1.110 E(NOE )=3.538 E(SANI)=86.351 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-20980.839 grad(E)=1.197 E(BOND)=516.326 E(ANGL)=200.280 | | E(DIHE)=1991.996 E(IMPR)=84.990 E(VDW )=1004.785 E(ELEC)=-24870.222 | | E(HARM)=0.000 E(CDIH)=1.108 E(NOE )=3.537 E(SANI)=86.361 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.413 grad(E)=0.861 E(BOND)=516.236 E(ANGL)=200.309 | | E(DIHE)=1992.009 E(IMPR)=84.844 E(VDW )=1005.369 E(ELEC)=-24871.179 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.537 E(SANI)=86.356 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.604 grad(E)=1.073 E(BOND)=516.197 E(ANGL)=200.393 | | E(DIHE)=1992.023 E(IMPR)=84.966 E(VDW )=1005.956 E(ELEC)=-24872.132 | | E(HARM)=0.000 E(CDIH)=1.105 E(NOE )=3.537 E(SANI)=86.351 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-20982.559 grad(E)=0.840 E(BOND)=515.975 E(ANGL)=200.321 | | E(DIHE)=1992.018 E(IMPR)=84.828 E(VDW )=1006.872 E(ELEC)=-24873.548 | | E(HARM)=0.000 E(CDIH)=1.097 E(NOE )=3.536 E(SANI)=86.342 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.152 grad(E)=1.089 E(BOND)=515.887 E(ANGL)=200.534 | | E(DIHE)=1992.015 E(IMPR)=84.923 E(VDW )=1008.391 E(ELEC)=-24875.851 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.535 E(SANI)=86.329 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-20982.797 grad(E)=3.967 E(BOND)=516.003 E(ANGL)=200.254 | | E(DIHE)=1992.014 E(IMPR)=87.041 E(VDW )=1010.824 E(ELEC)=-24879.827 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=3.535 E(SANI)=86.280 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.847 grad(E)=1.739 E(BOND)=515.854 E(ANGL)=200.298 | | E(DIHE)=1992.013 E(IMPR)=85.229 E(VDW )=1009.471 E(ELEC)=-24877.634 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.535 E(SANI)=86.306 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-20984.867 grad(E)=1.067 E(BOND)=515.938 E(ANGL)=200.061 | | E(DIHE)=1992.013 E(IMPR)=85.086 E(VDW )=1010.560 E(ELEC)=-24879.408 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.536 E(SANI)=86.265 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-20985.155 grad(E)=1.148 E(BOND)=516.138 E(ANGL)=200.017 | | E(DIHE)=1992.016 E(IMPR)=85.262 E(VDW )=1011.537 E(ELEC)=-24880.974 | | E(HARM)=0.000 E(CDIH)=1.083 E(NOE )=3.538 E(SANI)=86.228 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-20985.956 grad(E)=0.948 E(BOND)=516.278 E(ANGL)=199.846 | | E(DIHE)=1992.009 E(IMPR)=85.218 E(VDW )=1012.361 E(ELEC)=-24882.476 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.542 E(SANI)=86.182 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20986.292 grad(E)=1.403 E(BOND)=516.533 E(ANGL)=199.738 | | E(DIHE)=1992.001 E(IMPR)=85.584 E(VDW )=1013.355 E(ELEC)=-24884.262 | | E(HARM)=0.000 E(CDIH)=1.086 E(NOE )=3.546 E(SANI)=86.127 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-20987.493 grad(E)=1.696 E(BOND)=517.109 E(ANGL)=199.619 | | E(DIHE)=1991.939 E(IMPR)=85.704 E(VDW )=1015.208 E(ELEC)=-24887.731 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.555 E(SANI)=86.018 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-20987.497 grad(E)=1.788 E(BOND)=517.154 E(ANGL)=199.625 | | E(DIHE)=1991.936 E(IMPR)=85.753 E(VDW )=1015.319 E(ELEC)=-24887.936 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.555 E(SANI)=86.011 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-20988.190 grad(E)=1.776 E(BOND)=518.025 E(ANGL)=199.768 | | E(DIHE)=1991.941 E(IMPR)=85.919 E(VDW )=1017.330 E(ELEC)=-24891.711 | | E(HARM)=0.000 E(CDIH)=1.081 E(NOE )=3.566 E(SANI)=85.890 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-20988.343 grad(E)=1.180 E(BOND)=517.728 E(ANGL)=199.685 | | E(DIHE)=1991.939 E(IMPR)=85.595 E(VDW )=1016.725 E(ELEC)=-24890.585 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.562 E(SANI)=85.926 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-20988.953 grad(E)=1.010 E(BOND)=517.883 E(ANGL)=199.598 | | E(DIHE)=1991.938 E(IMPR)=85.509 E(VDW )=1017.278 E(ELEC)=-24891.700 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=3.564 E(SANI)=85.899 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-20990.143 grad(E)=1.018 E(BOND)=518.987 E(ANGL)=199.762 | | E(DIHE)=1991.942 E(IMPR)=85.570 E(VDW )=1019.730 E(ELEC)=-24896.553 | | E(HARM)=0.000 E(CDIH)=1.066 E(NOE )=3.571 E(SANI)=85.782 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-20991.334 grad(E)=1.601 E(BOND)=519.844 E(ANGL)=199.595 | | E(DIHE)=1991.971 E(IMPR)=85.734 E(VDW )=1021.828 E(ELEC)=-24900.657 | | E(HARM)=0.000 E(CDIH)=1.075 E(NOE )=3.571 E(SANI)=85.707 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-20991.336 grad(E)=1.532 E(BOND)=519.790 E(ANGL)=199.587 | | E(DIHE)=1991.969 E(IMPR)=85.699 E(VDW )=1021.728 E(ELEC)=-24900.464 | | E(HARM)=0.000 E(CDIH)=1.074 E(NOE )=3.571 E(SANI)=85.710 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-20991.014 grad(E)=2.961 E(BOND)=520.817 E(ANGL)=199.746 | | E(DIHE)=1992.000 E(IMPR)=86.527 E(VDW )=1023.773 E(ELEC)=-24904.196 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.570 E(SANI)=85.663 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-20991.862 grad(E)=1.094 E(BOND)=520.182 E(ANGL)=199.586 | | E(DIHE)=1991.982 E(IMPR)=85.535 E(VDW )=1022.623 E(ELEC)=-24902.108 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=3.571 E(SANI)=85.689 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-20992.284 grad(E)=0.901 E(BOND)=520.233 E(ANGL)=199.501 | | E(DIHE)=1991.972 E(IMPR)=85.443 E(VDW )=1023.028 E(ELEC)=-24902.803 | | E(HARM)=0.000 E(CDIH)=1.080 E(NOE )=3.570 E(SANI)=85.691 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-20992.757 grad(E)=1.153 E(BOND)=520.470 E(ANGL)=199.395 | | E(DIHE)=1991.948 E(IMPR)=85.616 E(VDW )=1024.118 E(ELEC)=-24904.655 | | E(HARM)=0.000 E(CDIH)=1.083 E(NOE )=3.571 E(SANI)=85.698 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-20993.831 grad(E)=0.902 E(BOND)=520.559 E(ANGL)=199.256 | | E(DIHE)=1991.917 E(IMPR)=85.459 E(VDW )=1025.615 E(ELEC)=-24907.035 | | E(HARM)=0.000 E(CDIH)=1.081 E(NOE )=3.573 E(SANI)=85.745 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-20993.876 grad(E)=1.045 E(BOND)=520.626 E(ANGL)=199.279 | | E(DIHE)=1991.910 E(IMPR)=85.537 E(VDW )=1025.996 E(ELEC)=-24907.635 | | E(HARM)=0.000 E(CDIH)=1.080 E(NOE )=3.573 E(SANI)=85.757 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-20994.894 grad(E)=1.545 E(BOND)=520.534 E(ANGL)=199.176 | | E(DIHE)=1991.880 E(IMPR)=85.736 E(VDW )=1027.418 E(ELEC)=-24910.100 | | E(HARM)=0.000 E(CDIH)=1.072 E(NOE )=3.579 E(SANI)=85.812 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-20994.917 grad(E)=1.783 E(BOND)=520.544 E(ANGL)=199.189 | | E(DIHE)=1991.875 E(IMPR)=85.864 E(VDW )=1027.664 E(ELEC)=-24910.523 | | E(HARM)=0.000 E(CDIH)=1.071 E(NOE )=3.580 E(SANI)=85.821 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 vdw 5 dihed 4 end SELRPN: 5539 atoms have been selected out of 5539 SELRPN: 5539 atoms have been selected out of 5539 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 16593 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10309 exclusions and 5857 interactions(1-4) NBONDS: found 754662 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16220.303 grad(E)=15.509 E(BOND)=520.544 E(ANGL)=199.189 | | E(DIHE)=2655.833 E(IMPR)=85.864 E(VDW )=5138.320 E(ELEC)=-24910.523 | | E(HARM)=0.000 E(CDIH)=1.071 E(NOE )=3.580 E(SANI)=85.821 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16235.720 grad(E)=15.321 E(BOND)=520.894 E(ANGL)=199.922 | | E(DIHE)=2655.769 E(IMPR)=85.772 E(VDW )=5119.195 E(ELEC)=-24907.737 | | E(HARM)=0.000 E(CDIH)=1.069 E(NOE )=3.583 E(SANI)=85.812 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16365.788 grad(E)=14.157 E(BOND)=526.888 E(ANGL)=209.138 | | E(DIHE)=2655.210 E(IMPR)=86.835 E(VDW )=4948.385 E(ELEC)=-24882.642 | | E(HARM)=0.000 E(CDIH)=1.061 E(NOE )=3.610 E(SANI)=85.727 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16847.403 grad(E)=32.008 E(BOND)=750.363 E(ANGL)=443.557 | | E(DIHE)=2651.522 E(IMPR)=212.303 E(VDW )=3689.624 E(ELEC)=-24684.908 | | E(HARM)=0.000 E(CDIH)=1.095 E(NOE )=3.845 E(SANI)=85.195 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16459.194 grad(E)=72.239 E(BOND)=1266.184 E(ANGL)=791.039 | | E(DIHE)=2647.375 E(IMPR)=825.712 E(VDW )=2353.406 E(ELEC)=-24433.221 | | E(HARM)=0.000 E(CDIH)=1.116 E(NOE )=4.171 E(SANI)=85.024 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17082.222 grad(E)=20.081 E(BOND)=906.901 E(ANGL)=552.321 | | E(DIHE)=2649.851 E(IMPR)=136.832 E(VDW )=3173.626 E(ELEC)=-24591.916 | | E(HARM)=0.000 E(CDIH)=1.097 E(NOE )=3.959 E(SANI)=85.107 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17250.601 grad(E)=17.151 E(BOND)=932.022 E(ANGL)=511.331 | | E(DIHE)=2650.322 E(IMPR)=132.979 E(VDW )=2982.162 E(ELEC)=-24549.666 | | E(HARM)=0.000 E(CDIH)=1.071 E(NOE )=4.005 E(SANI)=85.174 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17670.802 grad(E)=19.167 E(BOND)=1221.380 E(ANGL)=473.746 | | E(DIHE)=2653.769 E(IMPR)=194.407 E(VDW )=2014.547 E(ELEC)=-24319.889 | | E(HARM)=0.000 E(CDIH)=1.305 E(NOE )=4.295 E(SANI)=85.638 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.489 grad(E)=33.767 E(BOND)=1368.818 E(ANGL)=516.361 | | E(DIHE)=2655.278 E(IMPR)=430.721 E(VDW )=1062.549 E(ELEC)=-24080.471 | | E(HARM)=0.000 E(CDIH)=1.346 E(NOE )=4.707 E(SANI)=86.201 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-18032.208 grad(E)=22.343 E(BOND)=1309.674 E(ANGL)=474.618 | | E(DIHE)=2654.675 E(IMPR)=240.007 E(VDW )=1353.319 E(ELEC)=-24156.376 | | E(HARM)=0.000 E(CDIH)=1.313 E(NOE )=4.563 E(SANI)=85.999 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-18502.069 grad(E)=23.460 E(BOND)=1266.787 E(ANGL)=547.242 | | E(DIHE)=2653.220 E(IMPR)=213.217 E(VDW )=708.298 E(ELEC)=-23983.304 | | E(HARM)=0.000 E(CDIH)=1.311 E(NOE )=4.862 E(SANI)=86.296 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18547.702 grad(E)=31.891 E(BOND)=1271.894 E(ANGL)=631.645 | | E(DIHE)=2652.794 E(IMPR)=264.411 E(VDW )=449.338 E(ELEC)=-23910.698 | | E(HARM)=0.000 E(CDIH)=1.438 E(NOE )=5.006 E(SANI)=86.470 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-18506.408 grad(E)=54.580 E(BOND)=1238.291 E(ANGL)=974.557 | | E(DIHE)=2652.854 E(IMPR)=534.060 E(VDW )=-352.254 E(ELEC)=-23648.525 | | E(HARM)=0.000 E(CDIH)=2.019 E(NOE )=5.476 E(SANI)=87.114 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18795.216 grad(E)=20.797 E(BOND)=1240.038 E(ANGL)=765.986 | | E(DIHE)=2652.674 E(IMPR)=180.396 E(VDW )=57.187 E(ELEC)=-23785.110 | | E(HARM)=0.000 E(CDIH)=1.648 E(NOE )=5.217 E(SANI)=86.749 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-18989.613 grad(E)=18.183 E(BOND)=1173.571 E(ANGL)=745.792 | | E(DIHE)=2652.320 E(IMPR)=164.651 E(VDW )=-103.016 E(ELEC)=-23716.583 | | E(HARM)=0.000 E(CDIH)=1.562 E(NOE )=5.265 E(SANI)=86.824 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-19536.285 grad(E)=23.825 E(BOND)=983.997 E(ANGL)=799.253 | | E(DIHE)=2651.513 E(IMPR)=245.576 E(VDW )=-1002.461 E(ELEC)=-23308.599 | | E(HARM)=0.000 E(CDIH)=1.357 E(NOE )=5.622 E(SANI)=87.457 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-19644.085 grad(E)=45.073 E(BOND)=980.302 E(ANGL)=767.781 | | E(DIHE)=2654.755 E(IMPR)=607.541 E(VDW )=-1957.588 E(ELEC)=-22793.292 | | E(HARM)=0.000 E(CDIH)=1.553 E(NOE )=5.942 E(SANI)=88.920 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-19931.268 grad(E)=22.094 E(BOND)=930.220 E(ANGL)=745.818 | | E(DIHE)=2653.058 E(IMPR)=208.593 E(VDW )=-1533.336 E(ELEC)=-23031.034 | | E(HARM)=0.000 E(CDIH)=1.457 E(NOE )=5.773 E(SANI)=88.184 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20031.898 grad(E)=40.800 E(BOND)=863.821 E(ANGL)=641.870 | | E(DIHE)=2656.905 E(IMPR)=363.821 E(VDW )=-1829.471 E(ELEC)=-22825.467 | | E(HARM)=0.000 E(CDIH)=1.819 E(NOE )=5.762 E(SANI)=89.044 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20120.006 grad(E)=23.330 E(BOND)=870.431 E(ANGL)=664.479 | | E(DIHE)=2655.189 E(IMPR)=214.757 E(VDW )=-1712.042 E(ELEC)=-22908.884 | | E(HARM)=0.000 E(CDIH)=1.633 E(NOE )=5.760 E(SANI)=88.670 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20327.754 grad(E)=11.154 E(BOND)=851.104 E(ANGL)=636.427 | | E(DIHE)=2656.426 E(IMPR)=149.383 E(VDW )=-1935.400 E(ELEC)=-22782.476 | | E(HARM)=0.000 E(CDIH)=1.948 E(NOE )=5.764 E(SANI)=89.071 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20329.782 grad(E)=12.259 E(BOND)=852.111 E(ANGL)=638.066 | | E(DIHE)=2656.588 E(IMPR)=154.418 E(VDW )=-1959.044 E(ELEC)=-22768.798 | | E(HARM)=0.000 E(CDIH)=1.992 E(NOE )=5.765 E(SANI)=89.121 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-20423.902 grad(E)=11.449 E(BOND)=836.368 E(ANGL)=634.848 | | E(DIHE)=2655.489 E(IMPR)=150.492 E(VDW )=-2074.145 E(ELEC)=-22723.696 | | E(HARM)=0.000 E(CDIH)=1.948 E(NOE )=5.762 E(SANI)=89.032 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20487.242 grad(E)=23.274 E(BOND)=821.755 E(ANGL)=652.367 | | E(DIHE)=2653.742 E(IMPR)=203.035 E(VDW )=-2269.022 E(ELEC)=-22645.720 | | E(HARM)=0.000 E(CDIH)=1.894 E(NOE )=5.764 E(SANI)=88.944 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20668.151 grad(E)=13.085 E(BOND)=817.211 E(ANGL)=710.933 | | E(DIHE)=2651.901 E(IMPR)=160.039 E(VDW )=-2582.122 E(ELEC)=-22522.560 | | E(HARM)=0.000 E(CDIH)=1.808 E(NOE )=5.772 E(SANI)=88.866 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20672.169 grad(E)=14.857 E(BOND)=820.227 E(ANGL)=727.097 | | E(DIHE)=2651.628 E(IMPR)=168.388 E(VDW )=-2634.618 E(ELEC)=-22501.344 | | E(HARM)=0.000 E(CDIH)=1.804 E(NOE )=5.776 E(SANI)=88.874 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20800.246 grad(E)=12.672 E(BOND)=807.330 E(ANGL)=700.905 | | E(DIHE)=2651.482 E(IMPR)=165.914 E(VDW )=-2770.564 E(ELEC)=-22451.767 | | E(HARM)=0.000 E(CDIH)=1.816 E(NOE )=5.768 E(SANI)=88.870 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-20927.920 grad(E)=23.927 E(BOND)=815.270 E(ANGL)=677.526 | | E(DIHE)=2651.363 E(IMPR)=247.016 E(VDW )=-3082.631 E(ELEC)=-22333.142 | | E(HARM)=0.000 E(CDIH)=1.920 E(NOE )=5.766 E(SANI)=88.992 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21020.895 grad(E)=30.271 E(BOND)=899.402 E(ANGL)=684.745 | | E(DIHE)=2653.459 E(IMPR)=307.970 E(VDW )=-3487.393 E(ELEC)=-22176.627 | | E(HARM)=0.000 E(CDIH)=2.270 E(NOE )=5.781 E(SANI)=89.499 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21083.764 grad(E)=16.024 E(BOND)=853.568 E(ANGL)=668.783 | | E(DIHE)=2652.553 E(IMPR)=215.856 E(VDW )=-3334.183 E(ELEC)=-22237.486 | | E(HARM)=0.000 E(CDIH)=2.108 E(NOE )=5.770 E(SANI)=89.267 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21193.483 grad(E)=10.987 E(BOND)=864.384 E(ANGL)=655.242 | | E(DIHE)=2652.548 E(IMPR)=193.725 E(VDW )=-3471.626 E(ELEC)=-22185.211 | | E(HARM)=0.000 E(CDIH)=2.175 E(NOE )=5.778 E(SANI)=89.501 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21247.524 grad(E)=14.238 E(BOND)=890.834 E(ANGL)=648.312 | | E(DIHE)=2652.619 E(IMPR)=228.638 E(VDW )=-3650.912 E(ELEC)=-22114.947 | | E(HARM)=0.000 E(CDIH)=2.290 E(NOE )=5.797 E(SANI)=89.846 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.446 grad(E)=10.104 E(BOND)=905.131 E(ANGL)=633.052 | | E(DIHE)=2652.545 E(IMPR)=192.737 E(VDW )=-3883.394 E(ELEC)=-22022.034 | | E(HARM)=0.000 E(CDIH)=2.389 E(NOE )=5.845 E(SANI)=90.282 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21450.282 grad(E)=13.642 E(BOND)=931.611 E(ANGL)=648.479 | | E(DIHE)=2652.687 E(IMPR)=198.089 E(VDW )=-4011.103 E(ELEC)=-21969.033 | | E(HARM)=0.000 E(CDIH)=2.526 E(NOE )=5.882 E(SANI)=90.580 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21329.592 grad(E)=49.126 E(BOND)=935.702 E(ANGL)=635.792 | | E(DIHE)=2653.045 E(IMPR)=481.690 E(VDW )=-4314.866 E(ELEC)=-21820.258 | | E(HARM)=0.000 E(CDIH)=2.375 E(NOE )=6.084 E(SANI)=90.844 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.720 grad(E)=16.697 E(BOND)=927.281 E(ANGL)=637.551 | | E(DIHE)=2652.761 E(IMPR)=204.365 E(VDW )=-4127.419 E(ELEC)=-21913.318 | | E(HARM)=0.000 E(CDIH)=2.457 E(NOE )=5.951 E(SANI)=90.651 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.838 grad(E)=12.684 E(BOND)=907.008 E(ANGL)=615.829 | | E(DIHE)=2652.671 E(IMPR)=181.887 E(VDW )=-4245.074 E(ELEC)=-21851.123 | | E(HARM)=0.000 E(CDIH)=2.289 E(NOE )=6.051 E(SANI)=90.624 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21780.921 grad(E)=12.502 E(BOND)=902.266 E(ANGL)=621.486 | | E(DIHE)=2652.991 E(IMPR)=175.109 E(VDW )=-4551.948 E(ELEC)=-21679.886 | | E(HARM)=0.000 E(CDIH)=1.935 E(NOE )=6.373 E(SANI)=90.753 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21976.857 grad(E)=12.804 E(BOND)=845.346 E(ANGL)=626.077 | | E(DIHE)=2652.452 E(IMPR)=177.050 E(VDW )=-4885.115 E(ELEC)=-21492.978 | | E(HARM)=0.000 E(CDIH)=2.214 E(NOE )=6.764 E(SANI)=91.332 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21998.445 grad(E)=17.940 E(BOND)=829.797 E(ANGL)=642.770 | | E(DIHE)=2652.294 E(IMPR)=214.267 E(VDW )=-5030.633 E(ELEC)=-21407.918 | | E(HARM)=0.000 E(CDIH)=2.372 E(NOE )=6.959 E(SANI)=91.646 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22133.451 grad(E)=23.503 E(BOND)=804.424 E(ANGL)=650.092 | | E(DIHE)=2654.292 E(IMPR)=236.011 E(VDW )=-5366.301 E(ELEC)=-21215.861 | | E(HARM)=0.000 E(CDIH)=3.233 E(NOE )=7.558 E(SANI)=93.102 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.969 grad(E)=16.776 E(BOND)=798.669 E(ANGL)=634.398 | | E(DIHE)=2653.636 E(IMPR)=200.229 E(VDW )=-5277.475 E(ELEC)=-21268.444 | | E(HARM)=0.000 E(CDIH)=2.962 E(NOE )=7.385 E(SANI)=92.670 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22227.447 grad(E)=25.745 E(BOND)=783.122 E(ANGL)=637.916 | | E(DIHE)=2653.769 E(IMPR)=256.113 E(VDW )=-5526.869 E(ELEC)=-21136.208 | | E(HARM)=0.000 E(CDIH)=3.080 E(NOE )=7.752 E(SANI)=93.879 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22253.392 grad(E)=15.993 E(BOND)=784.537 E(ANGL)=633.667 | | E(DIHE)=2653.692 E(IMPR)=195.140 E(VDW )=-5443.313 E(ELEC)=-21181.227 | | E(HARM)=0.000 E(CDIH)=3.037 E(NOE )=7.623 E(SANI)=93.453 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22391.883 grad(E)=11.408 E(BOND)=761.110 E(ANGL)=628.239 | | E(DIHE)=2653.575 E(IMPR)=182.973 E(VDW )=-5638.300 E(ELEC)=-21084.419 | | E(HARM)=0.000 E(CDIH)=2.798 E(NOE )=7.840 E(SANI)=94.300 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22446.073 grad(E)=17.107 E(BOND)=756.126 E(ANGL)=644.104 | | E(DIHE)=2653.698 E(IMPR)=220.109 E(VDW )=-5850.155 E(ELEC)=-20976.020 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=8.101 E(SANI)=95.360 | ------------------------------------------------------------------------------- NBONDS: found 749112 intra-atom interactions --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-22594.699 grad(E)=15.354 E(BOND)=782.661 E(ANGL)=644.780 | | E(DIHE)=2654.189 E(IMPR)=207.179 E(VDW )=-6145.243 E(ELEC)=-20846.241 | | E(HARM)=0.000 E(CDIH)=2.445 E(NOE )=8.491 E(SANI)=97.042 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22602.785 grad(E)=12.602 E(BOND)=771.810 E(ANGL)=636.508 | | E(DIHE)=2654.050 E(IMPR)=190.094 E(VDW )=-6092.573 E(ELEC)=-20870.250 | | E(HARM)=0.000 E(CDIH)=2.456 E(NOE )=8.414 E(SANI)=96.706 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-22699.195 grad(E)=17.269 E(BOND)=754.780 E(ANGL)=626.164 | | E(DIHE)=2652.749 E(IMPR)=202.046 E(VDW )=-6217.067 E(ELEC)=-20825.918 | | E(HARM)=0.000 E(CDIH)=2.716 E(NOE )=8.531 E(SANI)=96.805 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22699.289 grad(E)=17.817 E(BOND)=754.481 E(ANGL)=626.274 | | E(DIHE)=2652.711 E(IMPR)=204.663 E(VDW )=-6220.993 E(ELEC)=-20824.493 | | E(HARM)=0.000 E(CDIH)=2.725 E(NOE )=8.534 E(SANI)=96.809 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22808.401 grad(E)=9.520 E(BOND)=740.204 E(ANGL)=641.030 | | E(DIHE)=2650.862 E(IMPR)=185.481 E(VDW )=-6355.277 E(ELEC)=-20779.328 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=8.654 E(SANI)=96.839 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22810.268 grad(E)=10.612 E(BOND)=739.886 E(ANGL)=646.223 | | E(DIHE)=2650.612 E(IMPR)=191.714 E(VDW )=-6374.830 E(ELEC)=-20772.597 | | E(HARM)=0.000 E(CDIH)=3.200 E(NOE )=8.673 E(SANI)=96.851 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-22876.367 grad(E)=8.816 E(BOND)=727.903 E(ANGL)=653.541 | | E(DIHE)=2650.021 E(IMPR)=182.681 E(VDW )=-6450.874 E(ELEC)=-20748.764 | | E(HARM)=0.000 E(CDIH)=3.330 E(NOE )=8.747 E(SANI)=97.047 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22933.415 grad(E)=15.830 E(BOND)=714.081 E(ANGL)=681.600 | | E(DIHE)=2648.867 E(IMPR)=217.954 E(VDW )=-6608.066 E(ELEC)=-20697.920 | | E(HARM)=0.000 E(CDIH)=3.642 E(NOE )=8.916 E(SANI)=97.510 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-23006.879 grad(E)=20.369 E(BOND)=717.741 E(ANGL)=729.755 | | E(DIHE)=2649.040 E(IMPR)=259.489 E(VDW )=-6877.339 E(ELEC)=-20597.630 | | E(HARM)=0.000 E(CDIH)=3.860 E(NOE )=9.306 E(SANI)=98.899 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-23021.130 grad(E)=13.803 E(BOND)=713.218 E(ANGL)=712.722 | | E(DIHE)=2648.951 E(IMPR)=220.998 E(VDW )=-6802.036 E(ELEC)=-20626.453 | | E(HARM)=0.000 E(CDIH)=3.795 E(NOE )=9.189 E(SANI)=98.485 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-23117.820 grad(E)=9.138 E(BOND)=704.375 E(ANGL)=710.809 | | E(DIHE)=2648.478 E(IMPR)=202.765 E(VDW )=-6902.749 E(ELEC)=-20593.618 | | E(HARM)=0.000 E(CDIH)=3.823 E(NOE )=9.339 E(SANI)=98.957 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-23143.227 grad(E)=12.058 E(BOND)=706.556 E(ANGL)=718.097 | | E(DIHE)=2648.124 E(IMPR)=221.875 E(VDW )=-6984.539 E(ELEC)=-20566.054 | | E(HARM)=0.000 E(CDIH)=3.858 E(NOE )=9.473 E(SANI)=99.383 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-23270.996 grad(E)=8.434 E(BOND)=713.112 E(ANGL)=695.861 | | E(DIHE)=2648.166 E(IMPR)=193.122 E(VDW )=-7117.519 E(ELEC)=-20517.430 | | E(HARM)=0.000 E(CDIH)=3.749 E(NOE )=9.750 E(SANI)=100.193 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-23290.884 grad(E)=11.361 E(BOND)=728.736 E(ANGL)=695.109 | | E(DIHE)=2648.278 E(IMPR)=203.273 E(VDW )=-7191.408 E(ELEC)=-20489.221 | | E(HARM)=0.000 E(CDIH)=3.702 E(NOE )=9.922 E(SANI)=100.726 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-23213.995 grad(E)=39.137 E(BOND)=772.030 E(ANGL)=691.115 | | E(DIHE)=2649.944 E(IMPR)=379.488 E(VDW )=-7435.894 E(ELEC)=-20387.520 | | E(HARM)=0.000 E(CDIH)=3.720 E(NOE )=10.558 E(SANI)=102.563 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-23341.660 grad(E)=13.662 E(BOND)=739.595 E(ANGL)=686.076 | | E(DIHE)=2648.837 E(IMPR)=206.452 E(VDW )=-7287.499 E(ELEC)=-20450.366 | | E(HARM)=0.000 E(CDIH)=3.699 E(NOE )=10.158 E(SANI)=101.388 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-23421.201 grad(E)=9.026 E(BOND)=746.264 E(ANGL)=678.116 | | E(DIHE)=2649.701 E(IMPR)=186.037 E(VDW )=-7381.449 E(ELEC)=-20416.019 | | E(HARM)=0.000 E(CDIH)=3.798 E(NOE )=10.392 E(SANI)=101.959 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-23459.739 grad(E)=10.619 E(BOND)=766.946 E(ANGL)=683.547 | | E(DIHE)=2651.003 E(IMPR)=193.161 E(VDW )=-7501.876 E(ELEC)=-20369.992 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=10.723 E(SANI)=102.804 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-23562.676 grad(E)=9.012 E(BOND)=751.164 E(ANGL)=674.623 | | E(DIHE)=2650.750 E(IMPR)=182.910 E(VDW )=-7580.615 E(ELEC)=-20359.761 | | E(HARM)=0.000 E(CDIH)=4.370 E(NOE )=10.918 E(SANI)=102.964 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-23592.365 grad(E)=14.044 E(BOND)=752.174 E(ANGL)=684.740 | | E(DIHE)=2650.675 E(IMPR)=198.679 E(VDW )=-7647.413 E(ELEC)=-20350.318 | | E(HARM)=0.000 E(CDIH)=4.818 E(NOE )=11.112 E(SANI)=103.169 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-23571.870 grad(E)=30.244 E(BOND)=762.848 E(ANGL)=707.045 | | E(DIHE)=2652.586 E(IMPR)=310.977 E(VDW )=-7833.199 E(ELEC)=-20293.227 | | E(HARM)=0.000 E(CDIH)=5.092 E(NOE )=11.661 E(SANI)=104.346 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-23653.784 grad(E)=11.801 E(BOND)=752.057 E(ANGL)=690.159 | | E(DIHE)=2651.515 E(IMPR)=192.313 E(VDW )=-7735.593 E(ELEC)=-20324.224 | | E(HARM)=0.000 E(CDIH)=4.942 E(NOE )=11.355 E(SANI)=103.694 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-23723.971 grad(E)=8.760 E(BOND)=745.725 E(ANGL)=676.652 | | E(DIHE)=2651.735 E(IMPR)=179.382 E(VDW )=-7784.114 E(ELEC)=-20313.549 | | E(HARM)=0.000 E(CDIH)=4.790 E(NOE )=11.450 E(SANI)=103.957 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-23778.420 grad(E)=11.518 E(BOND)=752.037 E(ANGL)=668.271 | | E(DIHE)=2652.337 E(IMPR)=193.740 E(VDW )=-7873.430 E(ELEC)=-20292.101 | | E(HARM)=0.000 E(CDIH)=4.520 E(NOE )=11.661 E(SANI)=104.545 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-23855.670 grad(E)=16.086 E(BOND)=776.304 E(ANGL)=651.058 | | E(DIHE)=2653.855 E(IMPR)=203.698 E(VDW )=-8022.998 E(ELEC)=-20239.338 | | E(HARM)=0.000 E(CDIH)=4.221 E(NOE )=11.911 E(SANI)=105.620 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-23866.882 grad(E)=11.503 E(BOND)=765.081 E(ANGL)=650.680 | | E(DIHE)=2653.411 E(IMPR)=181.111 E(VDW )=-7985.189 E(ELEC)=-20253.411 | | E(HARM)=0.000 E(CDIH)=4.291 E(NOE )=11.838 E(SANI)=105.305 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-23865.853 grad(E)=25.966 E(BOND)=776.345 E(ANGL)=631.414 | | E(DIHE)=2654.864 E(IMPR)=258.789 E(VDW )=-8099.059 E(ELEC)=-20210.402 | | E(HARM)=0.000 E(CDIH)=4.427 E(NOE )=11.913 E(SANI)=105.855 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-23910.187 grad(E)=11.655 E(BOND)=767.432 E(ANGL)=637.614 | | E(DIHE)=2654.098 E(IMPR)=183.620 E(VDW )=-8042.435 E(ELEC)=-20232.293 | | E(HARM)=0.000 E(CDIH)=4.356 E(NOE )=11.871 E(SANI)=105.551 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-23978.299 grad(E)=7.534 E(BOND)=762.385 E(ANGL)=621.844 | | E(DIHE)=2654.175 E(IMPR)=171.089 E(VDW )=-8090.109 E(ELEC)=-20219.562 | | E(HARM)=0.000 E(CDIH)=4.591 E(NOE )=11.803 E(SANI)=105.485 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-24012.412 grad(E)=7.385 E(BOND)=769.624 E(ANGL)=622.706 | | E(DIHE)=2654.428 E(IMPR)=172.838 E(VDW )=-8152.303 E(ELEC)=-20201.892 | | E(HARM)=0.000 E(CDIH)=4.967 E(NOE )=11.727 E(SANI)=105.493 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-24071.955 grad(E)=6.857 E(BOND)=755.095 E(ANGL)=611.436 | | E(DIHE)=2654.437 E(IMPR)=174.331 E(VDW )=-8202.913 E(ELEC)=-20186.095 | | E(HARM)=0.000 E(CDIH)=4.690 E(NOE )=11.607 E(SANI)=105.459 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-24086.272 grad(E)=10.752 E(BOND)=749.889 E(ANGL)=612.542 | | E(DIHE)=2654.523 E(IMPR)=190.434 E(VDW )=-8241.538 E(ELEC)=-20173.583 | | E(HARM)=0.000 E(CDIH)=4.484 E(NOE )=11.519 E(SANI)=105.458 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-24101.424 grad(E)=20.395 E(BOND)=750.624 E(ANGL)=615.778 | | E(DIHE)=2655.690 E(IMPR)=232.437 E(VDW )=-8361.499 E(ELEC)=-20115.877 | | E(HARM)=0.000 E(CDIH)=4.014 E(NOE )=11.434 E(SANI)=105.976 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-24127.412 grad(E)=10.150 E(BOND)=746.884 E(ANGL)=609.997 | | E(DIHE)=2655.134 E(IMPR)=189.788 E(VDW )=-8309.139 E(ELEC)=-20141.495 | | E(HARM)=0.000 E(CDIH)=4.215 E(NOE )=11.468 E(SANI)=105.735 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-24176.367 grad(E)=7.076 E(BOND)=739.694 E(ANGL)=601.390 | | E(DIHE)=2655.150 E(IMPR)=182.691 E(VDW )=-8351.273 E(ELEC)=-20125.362 | | E(HARM)=0.000 E(CDIH)=4.211 E(NOE )=11.361 E(SANI)=105.771 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-24187.669 grad(E)=9.424 E(BOND)=737.550 E(ANGL)=598.478 | | E(DIHE)=2655.195 E(IMPR)=195.233 E(VDW )=-8382.457 E(ELEC)=-20112.983 | | E(HARM)=0.000 E(CDIH)=4.212 E(NOE )=11.286 E(SANI)=105.817 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-24252.757 grad(E)=10.387 E(BOND)=725.660 E(ANGL)=580.838 | | E(DIHE)=2655.289 E(IMPR)=194.513 E(VDW )=-8433.292 E(ELEC)=-20097.314 | | E(HARM)=0.000 E(CDIH)=4.682 E(NOE )=11.112 E(SANI)=105.754 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-24256.286 grad(E)=13.099 E(BOND)=724.973 E(ANGL)=578.926 | | E(DIHE)=2655.346 E(IMPR)=203.009 E(VDW )=-8447.509 E(ELEC)=-20092.688 | | E(HARM)=0.000 E(CDIH)=4.838 E(NOE )=11.066 E(SANI)=105.752 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-24295.837 grad(E)=12.480 E(BOND)=727.951 E(ANGL)=581.509 | | E(DIHE)=2656.820 E(IMPR)=206.043 E(VDW )=-8531.493 E(ELEC)=-20059.058 | | E(HARM)=0.000 E(CDIH)=5.444 E(NOE )=10.954 E(SANI)=105.992 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-24304.502 grad(E)=7.707 E(BOND)=724.963 E(ANGL)=577.913 | | E(DIHE)=2656.361 E(IMPR)=190.295 E(VDW )=-8507.080 E(ELEC)=-20069.100 | | E(HARM)=0.000 E(CDIH)=5.252 E(NOE )=10.983 E(SANI)=105.910 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-24332.977 grad(E)=6.442 E(BOND)=718.021 E(ANGL)=578.406 | | E(DIHE)=2656.462 E(IMPR)=184.745 E(VDW )=-8526.760 E(ELEC)=-20065.884 | | E(HARM)=0.000 E(CDIH)=5.217 E(NOE )=10.933 E(SANI)=105.882 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-24386.642 grad(E)=7.449 E(BOND)=704.722 E(ANGL)=603.828 | | E(DIHE)=2657.106 E(IMPR)=183.872 E(VDW )=-8605.751 E(ELEC)=-20052.143 | | E(HARM)=0.000 E(CDIH)=5.096 E(NOE )=10.767 E(SANI)=105.862 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-24430.298 grad(E)=16.442 E(BOND)=690.221 E(ANGL)=627.520 | | E(DIHE)=2658.157 E(IMPR)=212.223 E(VDW )=-8730.663 E(ELEC)=-20008.839 | | E(HARM)=0.000 E(CDIH)=4.189 E(NOE )=10.664 E(SANI)=106.228 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-24442.098 grad(E)=10.984 E(BOND)=691.190 E(ANGL)=614.919 | | E(DIHE)=2657.788 E(IMPR)=187.580 E(VDW )=-8692.270 E(ELEC)=-20022.532 | | E(HARM)=0.000 E(CDIH)=4.450 E(NOE )=10.687 E(SANI)=106.089 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-24474.736 grad(E)=14.252 E(BOND)=686.514 E(ANGL)=629.109 | | E(DIHE)=2659.213 E(IMPR)=196.241 E(VDW )=-8784.249 E(ELEC)=-19982.652 | | E(HARM)=0.000 E(CDIH)=4.046 E(NOE )=10.648 E(SANI)=106.393 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-24481.345 grad(E)=9.576 E(BOND)=686.084 E(ANGL)=622.832 | | E(DIHE)=2658.781 E(IMPR)=182.083 E(VDW )=-8757.953 E(ELEC)=-19994.279 | | E(HARM)=0.000 E(CDIH)=4.158 E(NOE )=10.655 E(SANI)=106.294 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-24524.759 grad(E)=6.567 E(BOND)=678.066 E(ANGL)=618.187 | | E(DIHE)=2658.932 E(IMPR)=171.219 E(VDW )=-8789.690 E(ELEC)=-19982.477 | | E(HARM)=0.000 E(CDIH)=4.250 E(NOE )=10.574 E(SANI)=106.180 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-24542.168 grad(E)=8.257 E(BOND)=674.550 E(ANGL)=619.225 | | E(DIHE)=2659.175 E(IMPR)=177.318 E(VDW )=-8824.495 E(ELEC)=-19968.883 | | E(HARM)=0.000 E(CDIH)=4.367 E(NOE )=10.494 E(SANI)=106.083 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-24583.484 grad(E)=10.922 E(BOND)=661.295 E(ANGL)=609.438 | | E(DIHE)=2659.091 E(IMPR)=179.766 E(VDW )=-8849.809 E(ELEC)=-19964.131 | | E(HARM)=0.000 E(CDIH)=5.012 E(NOE )=10.306 E(SANI)=105.548 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-24583.840 grad(E)=10.000 E(BOND)=661.827 E(ANGL)=609.437 | | E(DIHE)=2659.093 E(IMPR)=177.291 E(VDW )=-8847.811 E(ELEC)=-19964.540 | | E(HARM)=0.000 E(CDIH)=4.952 E(NOE )=10.321 E(SANI)=105.590 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-24621.200 grad(E)=8.840 E(BOND)=655.967 E(ANGL)=602.174 | | E(DIHE)=2659.764 E(IMPR)=178.511 E(VDW )=-8899.765 E(ELEC)=-19938.906 | | E(HARM)=0.000 E(CDIH)=5.327 E(NOE )=10.251 E(SANI)=105.478 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-24621.611 grad(E)=7.872 E(BOND)=656.081 E(ANGL)=602.349 | | E(DIHE)=2659.696 E(IMPR)=175.527 E(VDW )=-8894.965 E(ELEC)=-19941.329 | | E(HARM)=0.000 E(CDIH)=5.289 E(NOE )=10.257 E(SANI)=105.486 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-24657.158 grad(E)=5.686 E(BOND)=650.545 E(ANGL)=598.886 | | E(DIHE)=2659.679 E(IMPR)=168.804 E(VDW )=-8924.425 E(ELEC)=-19931.548 | | E(HARM)=0.000 E(CDIH)=5.272 E(NOE )=10.201 E(SANI)=105.426 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-24682.064 grad(E)=6.929 E(BOND)=649.827 E(ANGL)=604.004 | | E(DIHE)=2659.739 E(IMPR)=172.539 E(VDW )=-8975.004 E(ELEC)=-19913.903 | | E(HARM)=0.000 E(CDIH)=5.262 E(NOE )=10.110 E(SANI)=105.359 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-24708.969 grad(E)=15.166 E(BOND)=650.361 E(ANGL)=608.494 | | E(DIHE)=2658.608 E(IMPR)=195.389 E(VDW )=-9032.060 E(ELEC)=-19910.043 | | E(HARM)=0.000 E(CDIH)=4.923 E(NOE )=10.000 E(SANI)=105.358 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-24714.842 grad(E)=10.509 E(BOND)=648.521 E(ANGL)=605.038 | | E(DIHE)=2658.918 E(IMPR)=179.025 E(VDW )=-9015.529 E(ELEC)=-19911.219 | | E(HARM)=0.000 E(CDIH)=5.021 E(NOE )=10.031 E(SANI)=105.351 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-24752.077 grad(E)=5.947 E(BOND)=652.806 E(ANGL)=610.220 | | E(DIHE)=2657.938 E(IMPR)=172.219 E(VDW )=-9045.067 E(ELEC)=-19920.254 | | E(HARM)=0.000 E(CDIH)=4.856 E(NOE )=9.931 E(SANI)=105.274 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-24752.760 grad(E)=6.600 E(BOND)=654.271 E(ANGL)=612.079 | | E(DIHE)=2657.804 E(IMPR)=174.148 E(VDW )=-9049.431 E(ELEC)=-19921.645 | | E(HARM)=0.000 E(CDIH)=4.832 E(NOE )=9.916 E(SANI)=105.266 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-24776.553 grad(E)=5.302 E(BOND)=657.361 E(ANGL)=605.455 | | E(DIHE)=2657.781 E(IMPR)=171.018 E(VDW )=-9055.272 E(ELEC)=-19932.840 | | E(HARM)=0.000 E(CDIH)=4.934 E(NOE )=9.856 E(SANI)=105.154 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-24790.153 grad(E)=8.561 E(BOND)=665.382 E(ANGL)=599.812 | | E(DIHE)=2657.789 E(IMPR)=179.950 E(VDW )=-9063.128 E(ELEC)=-19949.836 | | E(HARM)=0.000 E(CDIH)=5.096 E(NOE )=9.771 E(SANI)=105.010 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-24819.837 grad(E)=10.482 E(BOND)=685.578 E(ANGL)=587.265 | | E(DIHE)=2658.809 E(IMPR)=187.286 E(VDW )=-9099.502 E(ELEC)=-19959.224 | | E(HARM)=0.000 E(CDIH)=5.222 E(NOE )=9.696 E(SANI)=105.033 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-24821.158 grad(E)=8.511 E(BOND)=681.336 E(ANGL)=588.364 | | E(DIHE)=2658.626 E(IMPR)=181.665 E(VDW )=-9093.452 E(ELEC)=-19957.628 | | E(HARM)=0.000 E(CDIH)=5.199 E(NOE )=9.707 E(SANI)=105.024 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-24855.156 grad(E)=4.979 E(BOND)=697.138 E(ANGL)=579.670 | | E(DIHE)=2658.829 E(IMPR)=172.854 E(VDW )=-9107.102 E(ELEC)=-19976.316 | | E(HARM)=0.000 E(CDIH)=5.245 E(NOE )=9.605 E(SANI)=104.921 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-24856.740 grad(E)=5.768 E(BOND)=702.622 E(ANGL)=578.745 | | E(DIHE)=2658.896 E(IMPR)=174.994 E(VDW )=-9110.438 E(ELEC)=-19981.300 | | E(HARM)=0.000 E(CDIH)=5.259 E(NOE )=9.579 E(SANI)=104.902 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-24884.125 grad(E)=4.724 E(BOND)=705.077 E(ANGL)=573.961 | | E(DIHE)=2658.633 E(IMPR)=171.024 E(VDW )=-9129.816 E(ELEC)=-19982.456 | | E(HARM)=0.000 E(CDIH)=4.995 E(NOE )=9.535 E(SANI)=104.922 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-24898.065 grad(E)=8.004 E(BOND)=714.298 E(ANGL)=574.625 | | E(DIHE)=2658.332 E(IMPR)=175.305 E(VDW )=-9155.731 E(ELEC)=-19984.005 | | E(HARM)=0.000 E(CDIH)=4.659 E(NOE )=9.480 E(SANI)=104.971 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-24878.047 grad(E)=19.381 E(BOND)=729.109 E(ANGL)=582.774 | | E(DIHE)=2657.812 E(IMPR)=214.054 E(VDW )=-9189.473 E(ELEC)=-19990.980 | | E(HARM)=0.000 E(CDIH)=4.368 E(NOE )=9.373 E(SANI)=104.914 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-24914.691 grad(E)=6.330 E(BOND)=718.343 E(ANGL)=575.456 | | E(DIHE)=2658.095 E(IMPR)=171.063 E(VDW )=-9169.728 E(ELEC)=-19986.832 | | E(HARM)=0.000 E(CDIH)=4.538 E(NOE )=9.434 E(SANI)=104.939 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-24932.427 grad(E)=4.822 E(BOND)=716.928 E(ANGL)=571.944 | | E(DIHE)=2658.063 E(IMPR)=167.014 E(VDW )=-9179.268 E(ELEC)=-19985.992 | | E(HARM)=0.000 E(CDIH)=4.588 E(NOE )=9.412 E(SANI)=104.883 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-24947.698 grad(E)=6.673 E(BOND)=717.471 E(ANGL)=569.848 | | E(DIHE)=2658.040 E(IMPR)=170.997 E(VDW )=-9198.730 E(ELEC)=-19984.177 | | E(HARM)=0.000 E(CDIH)=4.699 E(NOE )=9.369 E(SANI)=104.784 | ------------------------------------------------------------------------------- NBONDS: found 741967 intra-atom interactions --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-24977.932 grad(E)=9.029 E(BOND)=722.060 E(ANGL)=561.097 | | E(DIHE)=2659.109 E(IMPR)=172.517 E(VDW )=-9257.095 E(ELEC)=-19954.717 | | E(HARM)=0.000 E(CDIH)=4.862 E(NOE )=9.400 E(SANI)=104.836 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-24978.139 grad(E)=8.304 E(BOND)=721.377 E(ANGL)=561.292 | | E(DIHE)=2659.022 E(IMPR)=170.798 E(VDW )=-9252.740 E(ELEC)=-19956.963 | | E(HARM)=0.000 E(CDIH)=4.849 E(NOE )=9.397 E(SANI)=104.829 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-24996.769 grad(E)=8.858 E(BOND)=724.402 E(ANGL)=556.896 | | E(DIHE)=2659.396 E(IMPR)=173.721 E(VDW )=-9291.117 E(ELEC)=-19939.175 | | E(HARM)=0.000 E(CDIH)=5.009 E(NOE )=9.407 E(SANI)=104.691 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25000.078 grad(E)=6.078 E(BOND)=722.808 E(ANGL)=557.035 | | E(DIHE)=2659.279 E(IMPR)=166.478 E(VDW )=-9280.610 E(ELEC)=-19944.155 | | E(HARM)=0.000 E(CDIH)=4.962 E(NOE )=9.403 E(SANI)=104.722 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-25021.718 grad(E)=4.717 E(BOND)=720.264 E(ANGL)=551.791 | | E(DIHE)=2659.393 E(IMPR)=162.514 E(VDW )=-9301.835 E(ELEC)=-19932.820 | | E(HARM)=0.000 E(CDIH)=4.862 E(NOE )=9.427 E(SANI)=104.685 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25045.446 grad(E)=6.680 E(BOND)=719.631 E(ANGL)=547.254 | | E(DIHE)=2659.767 E(IMPR)=167.745 E(VDW )=-9355.436 E(ELEC)=-19903.183 | | E(HARM)=0.000 E(CDIH)=4.623 E(NOE )=9.501 E(SANI)=104.653 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-25037.402 grad(E)=20.422 E(BOND)=708.210 E(ANGL)=553.013 | | E(DIHE)=2659.231 E(IMPR)=213.656 E(VDW )=-9407.898 E(ELEC)=-19881.993 | | E(HARM)=0.000 E(CDIH)=4.308 E(NOE )=9.586 E(SANI)=104.485 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-25066.294 grad(E)=8.813 E(BOND)=712.280 E(ANGL)=547.378 | | E(DIHE)=2659.496 E(IMPR)=169.601 E(VDW )=-9380.141 E(ELEC)=-19893.473 | | E(HARM)=0.000 E(CDIH)=4.471 E(NOE )=9.536 E(SANI)=104.558 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-25094.345 grad(E)=4.989 E(BOND)=702.990 E(ANGL)=549.473 | | E(DIHE)=2659.035 E(IMPR)=162.269 E(VDW )=-9394.350 E(ELEC)=-19892.100 | | E(HARM)=0.000 E(CDIH)=4.372 E(NOE )=9.554 E(SANI)=104.410 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25098.167 grad(E)=5.711 E(BOND)=700.001 E(ANGL)=552.726 | | E(DIHE)=2658.809 E(IMPR)=164.860 E(VDW )=-9401.444 E(ELEC)=-19891.354 | | E(HARM)=0.000 E(CDIH)=4.327 E(NOE )=9.567 E(SANI)=104.342 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-25120.605 grad(E)=4.103 E(BOND)=694.414 E(ANGL)=548.456 | | E(DIHE)=2658.996 E(IMPR)=160.743 E(VDW )=-9414.167 E(ELEC)=-19887.311 | | E(HARM)=0.000 E(CDIH)=4.289 E(NOE )=9.591 E(SANI)=104.384 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25132.388 grad(E)=5.831 E(BOND)=690.129 E(ANGL)=547.017 | | E(DIHE)=2659.308 E(IMPR)=165.865 E(VDW )=-9431.473 E(ELEC)=-19881.562 | | E(HARM)=0.000 E(CDIH)=4.245 E(NOE )=9.630 E(SANI)=104.454 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-25133.804 grad(E)=15.644 E(BOND)=684.129 E(ANGL)=539.247 | | E(DIHE)=2659.787 E(IMPR)=194.147 E(VDW )=-9467.563 E(ELEC)=-19862.211 | | E(HARM)=0.000 E(CDIH)=4.249 E(NOE )=9.720 E(SANI)=104.690 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25149.822 grad(E)=7.445 E(BOND)=685.495 E(ANGL)=541.152 | | E(DIHE)=2659.533 E(IMPR)=167.423 E(VDW )=-9450.201 E(ELEC)=-19871.707 | | E(HARM)=0.000 E(CDIH)=4.241 E(NOE )=9.674 E(SANI)=104.567 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-25169.635 grad(E)=5.021 E(BOND)=679.128 E(ANGL)=535.065 | | E(DIHE)=2659.519 E(IMPR)=165.572 E(VDW )=-9460.973 E(ELEC)=-19866.525 | | E(HARM)=0.000 E(CDIH)=4.296 E(NOE )=9.700 E(SANI)=104.584 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25170.009 grad(E)=5.630 E(BOND)=678.443 E(ANGL)=534.451 | | E(DIHE)=2659.520 E(IMPR)=167.288 E(VDW )=-9462.605 E(ELEC)=-19865.705 | | E(HARM)=0.000 E(CDIH)=4.306 E(NOE )=9.705 E(SANI)=104.588 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-25188.031 grad(E)=4.125 E(BOND)=669.775 E(ANGL)=530.211 | | E(DIHE)=2659.094 E(IMPR)=163.865 E(VDW )=-9464.871 E(ELEC)=-19864.640 | | E(HARM)=0.000 E(CDIH)=4.327 E(NOE )=9.707 E(SANI)=104.502 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-25196.368 grad(E)=5.759 E(BOND)=661.118 E(ANGL)=527.813 | | E(DIHE)=2658.579 E(IMPR)=168.178 E(VDW )=-9467.280 E(ELEC)=-19863.252 | | E(HARM)=0.000 E(CDIH)=4.360 E(NOE )=9.713 E(SANI)=104.402 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-25199.459 grad(E)=13.853 E(BOND)=643.202 E(ANGL)=526.997 | | E(DIHE)=2658.548 E(IMPR)=192.040 E(VDW )=-9498.758 E(ELEC)=-19839.887 | | E(HARM)=0.000 E(CDIH)=4.123 E(NOE )=9.773 E(SANI)=104.503 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25210.361 grad(E)=6.700 E(BOND)=650.806 E(ANGL)=526.282 | | E(DIHE)=2658.555 E(IMPR)=170.625 E(VDW )=-9484.200 E(ELEC)=-19850.854 | | E(HARM)=0.000 E(CDIH)=4.230 E(NOE )=9.744 E(SANI)=104.451 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-25231.711 grad(E)=4.532 E(BOND)=637.049 E(ANGL)=525.964 | | E(DIHE)=2658.400 E(IMPR)=166.613 E(VDW )=-9494.179 E(ELEC)=-19843.777 | | E(HARM)=0.000 E(CDIH)=4.061 E(NOE )=9.750 E(SANI)=104.407 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25239.889 grad(E)=5.465 E(BOND)=624.638 E(ANGL)=529.546 | | E(DIHE)=2658.261 E(IMPR)=170.140 E(VDW )=-9504.595 E(ELEC)=-19835.900 | | E(HARM)=0.000 E(CDIH)=3.884 E(NOE )=9.761 E(SANI)=104.375 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-25246.991 grad(E)=11.045 E(BOND)=611.825 E(ANGL)=528.114 | | E(DIHE)=2658.159 E(IMPR)=181.422 E(VDW )=-9515.178 E(ELEC)=-19829.143 | | E(HARM)=0.000 E(CDIH)=3.752 E(NOE )=9.748 E(SANI)=104.309 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25252.204 grad(E)=6.395 E(BOND)=616.358 E(ANGL)=528.069 | | E(DIHE)=2658.193 E(IMPR)=170.234 E(VDW )=-9511.132 E(ELEC)=-19831.813 | | E(HARM)=0.000 E(CDIH)=3.803 E(NOE )=9.753 E(SANI)=104.332 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-25269.474 grad(E)=3.937 E(BOND)=611.129 E(ANGL)=524.931 | | E(DIHE)=2658.591 E(IMPR)=166.879 E(VDW )=-9526.621 E(ELEC)=-19822.257 | | E(HARM)=0.000 E(CDIH)=3.750 E(NOE )=9.754 E(SANI)=104.370 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25272.806 grad(E)=5.279 E(BOND)=608.729 E(ANGL)=524.187 | | E(DIHE)=2658.871 E(IMPR)=170.183 E(VDW )=-9536.823 E(ELEC)=-19815.827 | | E(HARM)=0.000 E(CDIH)=3.717 E(NOE )=9.756 E(SANI)=104.401 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-25290.855 grad(E)=3.601 E(BOND)=607.040 E(ANGL)=521.579 | | E(DIHE)=2658.986 E(IMPR)=165.233 E(VDW )=-9548.462 E(ELEC)=-19813.016 | | E(HARM)=0.000 E(CDIH)=3.768 E(NOE )=9.722 E(SANI)=104.294 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25295.589 grad(E)=4.528 E(BOND)=607.631 E(ANGL)=521.767 | | E(DIHE)=2659.103 E(IMPR)=166.654 E(VDW )=-9557.827 E(ELEC)=-19810.643 | | E(HARM)=0.000 E(CDIH)=3.816 E(NOE )=9.696 E(SANI)=104.214 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-25310.405 grad(E)=8.823 E(BOND)=610.067 E(ANGL)=521.569 | | E(DIHE)=2658.598 E(IMPR)=173.172 E(VDW )=-9581.098 E(ELEC)=-19810.166 | | E(HARM)=0.000 E(CDIH)=3.830 E(NOE )=9.629 E(SANI)=103.993 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25310.867 grad(E)=7.489 E(BOND)=609.408 E(ANGL)=521.186 | | E(DIHE)=2658.669 E(IMPR)=170.331 E(VDW )=-9577.711 E(ELEC)=-19810.240 | | E(HARM)=0.000 E(CDIH)=3.828 E(NOE )=9.638 E(SANI)=104.024 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-25329.712 grad(E)=3.666 E(BOND)=614.678 E(ANGL)=524.608 | | E(DIHE)=2658.552 E(IMPR)=165.595 E(VDW )=-9603.020 E(ELEC)=-19807.418 | | E(HARM)=0.000 E(CDIH)=3.808 E(NOE )=9.588 E(SANI)=103.897 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25330.800 grad(E)=4.291 E(BOND)=617.005 E(ANGL)=526.628 | | E(DIHE)=2658.525 E(IMPR)=166.957 E(VDW )=-9610.601 E(ELEC)=-19806.552 | | E(HARM)=0.000 E(CDIH)=3.802 E(NOE )=9.573 E(SANI)=103.862 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-25342.147 grad(E)=3.615 E(BOND)=619.657 E(ANGL)=526.560 | | E(DIHE)=2658.701 E(IMPR)=164.999 E(VDW )=-9624.368 E(ELEC)=-19804.884 | | E(HARM)=0.000 E(CDIH)=3.777 E(NOE )=9.554 E(SANI)=103.858 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-25361.840 grad(E)=5.588 E(BOND)=635.610 E(ANGL)=533.281 | | E(DIHE)=2659.481 E(IMPR)=167.908 E(VDW )=-9676.866 E(ELEC)=-19798.307 | | E(HARM)=0.000 E(CDIH)=3.690 E(NOE )=9.486 E(SANI)=103.877 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-25341.072 grad(E)=17.865 E(BOND)=660.354 E(ANGL)=541.307 | | E(DIHE)=2659.861 E(IMPR)=207.412 E(VDW )=-9710.659 E(ELEC)=-19816.132 | | E(HARM)=0.000 E(CDIH)=3.868 E(NOE )=9.352 E(SANI)=103.566 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25373.454 grad(E)=6.106 E(BOND)=643.149 E(ANGL)=533.892 | | E(DIHE)=2659.600 E(IMPR)=167.963 E(VDW )=-9689.986 E(ELEC)=-19805.003 | | E(HARM)=0.000 E(CDIH)=3.751 E(NOE )=9.432 E(SANI)=103.750 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-25389.387 grad(E)=3.808 E(BOND)=650.864 E(ANGL)=531.972 | | E(DIHE)=2659.782 E(IMPR)=164.202 E(VDW )=-9707.631 E(ELEC)=-19805.480 | | E(HARM)=0.000 E(CDIH)=3.794 E(NOE )=9.404 E(SANI)=103.706 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25391.948 grad(E)=4.993 E(BOND)=656.287 E(ANGL)=531.988 | | E(DIHE)=2659.903 E(IMPR)=166.622 E(VDW )=-9717.889 E(ELEC)=-19805.754 | | E(HARM)=0.000 E(CDIH)=3.822 E(NOE )=9.389 E(SANI)=103.684 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-25407.543 grad(E)=4.229 E(BOND)=666.378 E(ANGL)=530.193 | | E(DIHE)=2659.794 E(IMPR)=164.438 E(VDW )=-9741.492 E(ELEC)=-19803.652 | | E(HARM)=0.000 E(CDIH)=3.795 E(NOE )=9.369 E(SANI)=103.635 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25409.140 grad(E)=5.664 E(BOND)=671.622 E(ANGL)=530.465 | | E(DIHE)=2659.757 E(IMPR)=166.654 E(VDW )=-9751.679 E(ELEC)=-19802.722 | | E(HARM)=0.000 E(CDIH)=3.785 E(NOE )=9.361 E(SANI)=103.616 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-25414.348 grad(E)=9.199 E(BOND)=688.895 E(ANGL)=534.122 | | E(DIHE)=2659.380 E(IMPR)=175.343 E(VDW )=-9790.025 E(ELEC)=-19798.579 | | E(HARM)=0.000 E(CDIH)=3.679 E(NOE )=9.335 E(SANI)=103.502 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25419.265 grad(E)=4.926 E(BOND)=681.193 E(ANGL)=531.932 | | E(DIHE)=2659.528 E(IMPR)=166.167 E(VDW )=-9774.410 E(ELEC)=-19800.287 | | E(HARM)=0.000 E(CDIH)=3.720 E(NOE )=9.345 E(SANI)=103.546 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-25432.365 grad(E)=3.338 E(BOND)=687.427 E(ANGL)=533.853 | | E(DIHE)=2659.476 E(IMPR)=164.659 E(VDW )=-9800.321 E(ELEC)=-19793.956 | | E(HARM)=0.000 E(CDIH)=3.634 E(NOE )=9.343 E(SANI)=103.521 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-25439.719 grad(E)=4.410 E(BOND)=699.135 E(ANGL)=539.768 | | E(DIHE)=2659.424 E(IMPR)=168.601 E(VDW )=-9838.533 E(ELEC)=-19784.470 | | E(HARM)=0.000 E(CDIH)=3.518 E(NOE )=9.344 E(SANI)=103.495 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-25452.897 grad(E)=5.067 E(BOND)=707.873 E(ANGL)=550.116 | | E(DIHE)=2659.137 E(IMPR)=170.588 E(VDW )=-9865.118 E(ELEC)=-19791.481 | | E(HARM)=0.000 E(CDIH)=3.573 E(NOE )=9.311 E(SANI)=103.104 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25452.904 grad(E)=5.170 E(BOND)=708.144 E(ANGL)=550.436 | | E(DIHE)=2659.131 E(IMPR)=170.779 E(VDW )=-9865.730 E(ELEC)=-19791.645 | | E(HARM)=0.000 E(CDIH)=3.575 E(NOE )=9.310 E(SANI)=103.095 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-25459.240 grad(E)=6.905 E(BOND)=715.816 E(ANGL)=558.307 | | E(DIHE)=2659.137 E(IMPR)=175.819 E(VDW )=-9890.820 E(ELEC)=-19793.295 | | E(HARM)=0.000 E(CDIH)=3.627 E(NOE )=9.317 E(SANI)=102.852 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25461.578 grad(E)=4.119 E(BOND)=712.824 E(ANGL)=555.177 | | E(DIHE)=2659.130 E(IMPR)=170.497 E(VDW )=-9882.327 E(ELEC)=-19792.735 | | E(HARM)=0.000 E(CDIH)=3.608 E(NOE )=9.314 E(SANI)=102.933 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-25469.605 grad(E)=3.166 E(BOND)=713.802 E(ANGL)=554.809 | | E(DIHE)=2659.192 E(IMPR)=169.935 E(VDW )=-9888.305 E(ELEC)=-19794.821 | | E(HARM)=0.000 E(CDIH)=3.618 E(NOE )=9.328 E(SANI)=102.838 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-25473.917 grad(E)=4.657 E(BOND)=716.705 E(ANGL)=556.171 | | E(DIHE)=2659.302 E(IMPR)=172.740 E(VDW )=-9896.701 E(ELEC)=-19797.826 | | E(HARM)=0.000 E(CDIH)=3.634 E(NOE )=9.350 E(SANI)=102.709 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-25483.735 grad(E)=6.163 E(BOND)=719.216 E(ANGL)=556.019 | | E(DIHE)=2659.348 E(IMPR)=174.642 E(VDW )=-9911.634 E(ELEC)=-19796.999 | | E(HARM)=0.000 E(CDIH)=3.594 E(NOE )=9.425 E(SANI)=102.653 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25484.162 grad(E)=5.031 E(BOND)=718.507 E(ANGL)=555.708 | | E(DIHE)=2659.337 E(IMPR)=172.904 E(VDW )=-9909.150 E(ELEC)=-19797.142 | | E(HARM)=0.000 E(CDIH)=3.600 E(NOE )=9.412 E(SANI)=102.661 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-25496.495 grad(E)=3.670 E(BOND)=717.916 E(ANGL)=555.314 | | E(DIHE)=2659.541 E(IMPR)=172.039 E(VDW )=-9927.929 E(ELEC)=-19789.168 | | E(HARM)=0.000 E(CDIH)=3.547 E(NOE )=9.503 E(SANI)=102.742 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25497.029 grad(E)=4.527 E(BOND)=718.190 E(ANGL)=555.691 | | E(DIHE)=2659.597 E(IMPR)=173.448 E(VDW )=-9932.654 E(ELEC)=-19787.126 | | E(HARM)=0.000 E(CDIH)=3.534 E(NOE )=9.527 E(SANI)=102.765 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-25509.363 grad(E)=3.582 E(BOND)=711.439 E(ANGL)=557.523 | | E(DIHE)=2659.137 E(IMPR)=172.996 E(VDW )=-9941.638 E(ELEC)=-19784.764 | | E(HARM)=0.000 E(CDIH)=3.579 E(NOE )=9.612 E(SANI)=102.752 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25512.204 grad(E)=4.964 E(BOND)=707.873 E(ANGL)=560.762 | | E(DIHE)=2658.810 E(IMPR)=175.426 E(VDW )=-9948.178 E(ELEC)=-19782.946 | | E(HARM)=0.000 E(CDIH)=3.616 E(NOE )=9.680 E(SANI)=102.753 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-25519.366 grad(E)=7.465 E(BOND)=697.331 E(ANGL)=569.383 | | E(DIHE)=2658.433 E(IMPR)=179.584 E(VDW )=-9968.281 E(ELEC)=-19772.177 | | E(HARM)=0.000 E(CDIH)=3.737 E(NOE )=9.822 E(SANI)=102.803 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25522.135 grad(E)=4.540 E(BOND)=700.379 E(ANGL)=565.697 | | E(DIHE)=2658.556 E(IMPR)=174.350 E(VDW )=-9961.461 E(ELEC)=-19775.902 | | E(HARM)=0.000 E(CDIH)=3.693 E(NOE )=9.772 E(SANI)=102.782 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-25531.248 grad(E)=3.455 E(BOND)=692.140 E(ANGL)=568.659 | | E(DIHE)=2658.198 E(IMPR)=173.145 E(VDW )=-9966.645 E(ELEC)=-19773.066 | | E(HARM)=0.000 E(CDIH)=3.769 E(NOE )=9.820 E(SANI)=102.731 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25531.759 grad(E)=4.149 E(BOND)=690.038 E(ANGL)=570.059 | | E(DIHE)=2658.096 E(IMPR)=174.043 E(VDW )=-9968.128 E(ELEC)=-19772.214 | | E(HARM)=0.000 E(CDIH)=3.794 E(NOE )=9.835 E(SANI)=102.718 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-25544.415 grad(E)=3.826 E(BOND)=684.157 E(ANGL)=568.514 | | E(DIHE)=2658.361 E(IMPR)=172.350 E(VDW )=-9985.038 E(ELEC)=-19759.157 | | E(HARM)=0.000 E(CDIH)=3.717 E(NOE )=9.881 E(SANI)=102.800 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25545.813 grad(E)=5.385 E(BOND)=682.310 E(ANGL)=568.903 | | E(DIHE)=2658.493 E(IMPR)=173.888 E(VDW )=-9992.691 E(ELEC)=-19753.144 | | E(HARM)=0.000 E(CDIH)=3.683 E(NOE )=9.903 E(SANI)=102.842 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-25553.648 grad(E)=6.799 E(BOND)=680.620 E(ANGL)=567.692 | | E(DIHE)=2658.769 E(IMPR)=174.054 E(VDW )=-10021.663 E(ELEC)=-19729.629 | | E(HARM)=0.000 E(CDIH)=3.466 E(NOE )=9.968 E(SANI)=103.075 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25555.557 grad(E)=4.378 E(BOND)=680.593 E(ANGL)=567.387 | | E(DIHE)=2658.679 E(IMPR)=171.026 E(VDW )=-10012.881 E(ELEC)=-19736.839 | | E(HARM)=0.000 E(CDIH)=3.531 E(NOE )=9.947 E(SANI)=103.001 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-25564.986 grad(E)=3.314 E(BOND)=679.779 E(ANGL)=563.878 | | E(DIHE)=2658.616 E(IMPR)=168.828 E(VDW )=-10023.795 E(ELEC)=-19728.784 | | E(HARM)=0.000 E(CDIH)=3.419 E(NOE )=9.962 E(SANI)=103.112 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-25569.712 grad(E)=4.762 E(BOND)=680.063 E(ANGL)=560.704 | | E(DIHE)=2658.552 E(IMPR)=170.608 E(VDW )=-10038.410 E(ELEC)=-19717.763 | | E(HARM)=0.000 E(CDIH)=3.274 E(NOE )=9.986 E(SANI)=103.273 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-25583.691 grad(E)=5.872 E(BOND)=680.633 E(ANGL)=556.366 | | E(DIHE)=2658.055 E(IMPR)=170.246 E(VDW )=-10061.588 E(ELEC)=-19704.155 | | E(HARM)=0.000 E(CDIH)=3.138 E(NOE )=10.020 E(SANI)=103.594 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25583.693 grad(E)=5.804 E(BOND)=680.598 E(ANGL)=556.384 | | E(DIHE)=2658.060 E(IMPR)=170.151 E(VDW )=-10061.321 E(ELEC)=-19704.316 | | E(HARM)=0.000 E(CDIH)=3.140 E(NOE )=10.020 E(SANI)=103.591 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-25592.340 grad(E)=5.548 E(BOND)=681.699 E(ANGL)=557.931 | | E(DIHE)=2657.120 E(IMPR)=169.922 E(VDW )=-10069.545 E(ELEC)=-19706.413 | | E(HARM)=0.000 E(CDIH)=3.116 E(NOE )=10.029 E(SANI)=103.801 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-25593.814 grad(E)=3.978 E(BOND)=680.752 E(ANGL)=556.762 | | E(DIHE)=2657.372 E(IMPR)=167.653 E(VDW )=-10067.400 E(ELEC)=-19705.842 | | E(HARM)=0.000 E(CDIH)=3.122 E(NOE )=10.025 E(SANI)=103.741 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-25602.613 grad(E)=3.051 E(BOND)=679.308 E(ANGL)=556.445 | | E(DIHE)=2657.197 E(IMPR)=166.756 E(VDW )=-10070.419 E(ELEC)=-19708.886 | | E(HARM)=0.000 E(CDIH)=3.140 E(NOE )=10.028 E(SANI)=103.817 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25609.490 grad(E)=4.430 E(BOND)=678.793 E(ANGL)=558.808 | | E(DIHE)=2656.899 E(IMPR)=169.666 E(VDW )=-10076.016 E(ELEC)=-19714.836 | | E(HARM)=0.000 E(CDIH)=3.186 E(NOE )=10.036 E(SANI)=103.973 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-25610.758 grad(E)=9.356 E(BOND)=681.195 E(ANGL)=561.004 | | E(DIHE)=2657.092 E(IMPR)=179.918 E(VDW )=-10081.740 E(ELEC)=-19725.572 | | E(HARM)=0.000 E(CDIH)=3.184 E(NOE )=10.047 E(SANI)=104.115 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25617.661 grad(E)=4.418 E(BOND)=679.023 E(ANGL)=558.621 | | E(DIHE)=2656.990 E(IMPR)=169.944 E(VDW )=-10079.073 E(ELEC)=-19720.434 | | E(HARM)=0.000 E(CDIH)=3.183 E(NOE )=10.041 E(SANI)=104.044 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-25625.936 grad(E)=4.227 E(BOND)=681.928 E(ANGL)=557.416 | | E(DIHE)=2656.835 E(IMPR)=169.965 E(VDW )=-10083.060 E(ELEC)=-19726.355 | | E(HARM)=0.000 E(CDIH)=3.148 E(NOE )=10.052 E(SANI)=104.133 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25625.939 grad(E)=4.305 E(BOND)=682.001 E(ANGL)=557.413 | | E(DIHE)=2656.833 E(IMPR)=170.077 E(VDW )=-10083.132 E(ELEC)=-19726.466 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=10.053 E(SANI)=104.135 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-25635.076 grad(E)=3.445 E(BOND)=687.131 E(ANGL)=554.517 | | E(DIHE)=2656.557 E(IMPR)=170.163 E(VDW )=-10089.180 E(ELEC)=-19731.711 | | E(HARM)=0.000 E(CDIH)=3.112 E(NOE )=10.073 E(SANI)=104.263 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-25635.330 grad(E)=4.020 E(BOND)=688.399 E(ANGL)=554.188 | | E(DIHE)=2656.508 E(IMPR)=171.146 E(VDW )=-10090.303 E(ELEC)=-19732.740 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=10.078 E(SANI)=104.290 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-25645.084 grad(E)=2.811 E(BOND)=692.312 E(ANGL)=549.269 | | E(DIHE)=2656.350 E(IMPR)=170.219 E(VDW )=-10095.550 E(ELEC)=-19735.198 | | E(HARM)=0.000 E(CDIH)=3.096 E(NOE )=10.092 E(SANI)=104.327 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25645.460 grad(E)=3.327 E(BOND)=693.534 E(ANGL)=548.464 | | E(DIHE)=2656.317 E(IMPR)=171.230 E(VDW )=-10096.749 E(ELEC)=-19735.783 | | E(HARM)=0.000 E(CDIH)=3.094 E(NOE )=10.095 E(SANI)=104.337 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-25655.853 grad(E)=2.550 E(BOND)=693.605 E(ANGL)=544.504 | | E(DIHE)=2655.991 E(IMPR)=170.242 E(VDW )=-10103.190 E(ELEC)=-19734.595 | | E(HARM)=0.000 E(CDIH)=3.122 E(NOE )=10.102 E(SANI)=104.367 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-25659.595 grad(E)=3.802 E(BOND)=695.280 E(ANGL)=542.283 | | E(DIHE)=2655.676 E(IMPR)=172.470 E(VDW )=-10109.650 E(ELEC)=-19733.324 | | E(HARM)=0.000 E(CDIH)=3.153 E(NOE )=10.112 E(SANI)=104.405 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-25651.884 grad(E)=12.517 E(BOND)=692.977 E(ANGL)=540.509 | | E(DIHE)=2655.195 E(IMPR)=190.570 E(VDW )=-10121.876 E(ELEC)=-19726.920 | | E(HARM)=0.000 E(CDIH)=3.050 E(NOE )=10.121 E(SANI)=104.489 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25665.145 grad(E)=4.391 E(BOND)=693.672 E(ANGL)=540.849 | | E(DIHE)=2655.479 E(IMPR)=172.608 E(VDW )=-10114.597 E(ELEC)=-19730.816 | | E(HARM)=0.000 E(CDIH)=3.112 E(NOE )=10.114 E(SANI)=104.435 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> igroup interaction SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5539 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5539 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_08.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_08_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_08.vio" (string) CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_08.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7060 exclusions and 5857 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-5243.349 grad(E)=7.562 E(BOND)=408.924 E(ANGL)=513.573 | | E(DIHE)=663.870 E(IMPR)=172.608 E(VDW )=-1108.490 E(ELEC)=-6011.494 | | E(HARM)=0.000 E(CDIH)=3.112 E(NOE )=10.114 E(SANI)=104.435 | ------------------------------------------------------------------------------- CNSsolve> CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file 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>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =-5243.349 grad(E)=7.562 E(BOND)=408.924 E(ANGL)=513.573 | | E(DIHE)=663.870 E(IMPR)=172.608 E(VDW )=-1108.490 E(ELEC)=-6011.494 | | E(HARM)=0.000 E(CDIH)=3.112 E(NOE )=10.114 E(SANI)=104.435 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.716616E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 1.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.510 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.510465 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 1 RMS deviation= 0.013 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.133339E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.897 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.897081 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 42 RMS deviation= 1.918 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.91831 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1202 RMS deviation= 40.906 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 40.9060 (real) CNSsolve> CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> sani print threshold=2.0 class rdc1 end CNSsolve> evaluate ($rms_sani=$result) EVALUATE: symbol $RMS_SANI set to 1.80682 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 21.0000 (real) CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> sani print threshold=2.0 class rdc2 end CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>! remarks initial random number seed: $seed CNSsolve>remarks =============================================================== CNSsolve>remarks overall bonds angles improper dihe CNSsolve>remarks energies: $ener, $bond, $angl, $impr, $dihe CNSsolve>remarks vdw: $vdw elec: $elec CNSsolve>remarks noe: $noe cdih: $cdih sani: $sani CNSsolve>remarks =============================================================== 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 violations.: CNSsolve>remarks noe(>0.2): $vio_noe, cdih(>5): $vio_cdih, sani (>2Hz): $vio_sani CNSsolve>remarks =============================================================== CNSsolve> CNSsolve> CNSsolve> display overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,sani CNSsolve> display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $sani CNSsolve> do (q=1) (all) SELRPN: 5539 atoms have been selected out of 5539 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5539 ASSFIL: file resa_08.pdb opened. CWRITE: using atom subset. CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes " ) then NEXTCD: condition evaluated as true CNSsolve> write coordinates output = $waternam end ASSFIL: file resa_08_waterEnd.pdb opened. CNSsolve> end if CNSsolve> CNSsolve> !! delete sele = (resn TIP3) end CNSsolve> CNSsolve>stop VCLOSE: Display file reset to OUTPUT. VCLOSE: Print file reset to OUTPUT. ============================================================ Maximum dynamic memory allocation: 23000096 bytes Maximum dynamic memory overhead: 3856 bytes Program started at: 14:40:22 on 29-Apr-2011 Program stopped at: 14:47:02 on 29-Apr-2011 CPU time used: 399.8372 seconds ============================================================