============================================================ | | | 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: 14:40:20 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 = 139411524 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.139412E+09 (real) CNSsolve>evaluate ($count = 20 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 20.0000 (real) CNSsolve>evaluate ($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_20.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_20.pdb" (string) CNSsolve> evaluate ($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 = 6.359 ) EVALUATE: symbol $DA1 set to 6.35900 (real) CNSsolve> evaluate ($rhomb1 = 0.586 ) EVALUATE: symbol $RHOMB1 set to 0.586000 (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_20.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_20.pdb" (string) CNSsolve> evaluate ($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 = -6.655 ) EVALUATE: symbol $DA2 set to -6.65500 (real) CNSsolve> evaluate ($rhomb2 = 0.325 ) EVALUATE: symbol $RHOMB2 set to 0.325000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_20.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_20.pdb opened. COOR>REMARK FILENAME="sa_cns_20.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 14:40:20 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 3.163 -0.130 -1.863 1.00 34.40 A COOR>ATOM 2 CB MET A 1 4.711 -0.557 -0.449 1.00 64.11 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_20.pdb opened. COOR>ATOM 9900 X ANI 900 25.633 -15.415 -12.437 1.00 0.00 COOR>ATOM 9901 Y ANI 900 25.811 -14.114 -12.960 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_20.pdb opened. COOR>ATOM 9904 X ANI 901 46.566 -28.165 -12.964 1.00 0.00 COOR>ATOM 9905 Y ANI 901 47.245 -27.486 -14.003 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 = 19.014000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 19.0140 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.711000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.7110 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to 0.348500 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 15.500000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 15.5000 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -26.414000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -26.4140 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 5.45700 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 8.172000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 8.17200 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -36.502000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -36.5020 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 14.1650 (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 =( 0.348500 5.457000 14.165000 ) 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 = 19.362500 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 19.3625 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.362500 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.3625 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 20.957000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 20.9570 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.957000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -20.9570 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 22.337000 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 22.3370 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -22.337000 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -22.3370 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($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 $XMTRAN set to 20.3345 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 21.9290 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 23.3090 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -39.1905 (real) CNSsolve>while ($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 $XTRANS set to -20.3345 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.7850 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.9290 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -20.334500 -21.929000 -23.309000 ) COOR: selected 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 $thickness) SELRPN: 212 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2302(MAXA= 1000000) NBOND= 2308(MAXB= 1000000) -> NTHETA= 4194(MAXT= 2000000) NGRP= 142(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 2302 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2950(MAXA= 1000000) NBOND= 2740(MAXB= 1000000) -> NTHETA= 4410(MAXT= 2000000) NGRP= 358(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2950 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2950 COOR: using atom subset. COOR: translation vector =( -20.334500 -21.929000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2950 CNSsolve> ! all new water 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 2950 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2950 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 178 atoms have been selected out of 2950 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 2950 Status of internal molecular topology database: -> NATOM= 2380(MAXA= 1000000) NBOND= 2360(MAXB= 1000000) -> NTHETA= 4220(MAXT= 2000000) NGRP= 168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 2380 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3028(MAXA= 1000000) NBOND= 2792(MAXB= 1000000) -> NTHETA= 4436(MAXT= 2000000) NGRP= 384(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3028 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3028 COOR: using atom subset. COOR: translation vector =( -20.334500 -21.929000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3028 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 15 atoms have been selected out of 3028 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3028 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 3028 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 528 atoms have been selected out of 3028 Status of internal molecular topology database: -> NATOM= 2500(MAXA= 1000000) NBOND= 2440(MAXB= 1000000) -> NTHETA= 4260(MAXT= 2000000) NGRP= 208(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 120 atoms have been selected out of 2500 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3148(MAXA= 1000000) NBOND= 2872(MAXB= 1000000) -> NTHETA= 4476(MAXT= 2000000) NGRP= 424(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3148 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3148 COOR: using atom subset. COOR: translation vector =( -20.334500 -21.929000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3148 CNSsolve> ! all new water 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 3148 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3148 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3148 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3148 Status of internal molecular topology database: -> NATOM= 2500(MAXA= 1000000) NBOND= 2440(MAXB= 1000000) -> NTHETA= 4260(MAXT= 2000000) NGRP= 208(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2500 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.07300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3148(MAXA= 1000000) NBOND= 2872(MAXB= 1000000) -> NTHETA= 4476(MAXT= 2000000) NGRP= 424(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3148 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3148 COOR: using atom subset. COOR: translation vector =( -20.334500 -3.073000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3148 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 3148 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3148 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 143 atoms have been selected out of 3148 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 3148 Status of internal molecular topology database: -> NATOM= 2638(MAXA= 1000000) NBOND= 2532(MAXB= 1000000) -> NTHETA= 4306(MAXT= 2000000) NGRP= 254(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 2638 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3286(MAXA= 1000000) NBOND= 2964(MAXB= 1000000) -> NTHETA= 4522(MAXT= 2000000) NGRP= 470(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3286 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3286 COOR: using atom subset. COOR: translation vector =( -20.334500 -3.073000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3286 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 89 atoms have been selected out of 3286 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3286 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 69 atoms have been selected out of 3286 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 3286 Status of internal molecular topology database: -> NATOM= 2812(MAXA= 1000000) NBOND= 2648(MAXB= 1000000) -> NTHETA= 4364(MAXT= 2000000) NGRP= 312(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 2812 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3460(MAXA= 1000000) NBOND= 3080(MAXB= 1000000) -> NTHETA= 4580(MAXT= 2000000) NGRP= 528(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3460 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3460 COOR: using atom subset. COOR: translation vector =( -20.334500 -3.073000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3460 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 49 atoms have been selected out of 3460 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3460 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 105 atoms have been selected out of 3460 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3460 Status of internal molecular topology database: -> NATOM= 2998(MAXA= 1000000) NBOND= 2772(MAXB= 1000000) -> NTHETA= 4426(MAXT= 2000000) NGRP= 374(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 2998 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3646(MAXA= 1000000) NBOND= 3204(MAXB= 1000000) -> NTHETA= 4642(MAXT= 2000000) NGRP= 590(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3646 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3646 COOR: using atom subset. COOR: translation vector =( -20.334500 -3.073000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3646 CNSsolve> ! all new water 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 3646 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3646 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 3646 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 3646 Status of internal molecular topology database: -> NATOM= 3016(MAXA= 1000000) NBOND= 2784(MAXB= 1000000) -> NTHETA= 4432(MAXT= 2000000) NGRP= 380(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 3016 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.7830 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3664(MAXA= 1000000) NBOND= 3216(MAXB= 1000000) -> NTHETA= 4648(MAXT= 2000000) NGRP= 596(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3664 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3664 COOR: using atom subset. COOR: translation vector =( -20.334500 15.783000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3664 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3664 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3664 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 190 atoms have been selected out of 3664 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 3664 Status of internal molecular topology database: -> NATOM= 3076(MAXA= 1000000) NBOND= 2824(MAXB= 1000000) -> NTHETA= 4452(MAXT= 2000000) NGRP= 400(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 3076 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3724(MAXA= 1000000) NBOND= 3256(MAXB= 1000000) -> NTHETA= 4668(MAXT= 2000000) NGRP= 616(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3724 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3724 COOR: using atom subset. COOR: translation vector =( -20.334500 15.783000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3724 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 19 atoms have been selected out of 3724 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3724 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 153 atoms have been selected out of 3724 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 3724 Status of internal molecular topology database: -> NATOM= 3208(MAXA= 1000000) NBOND= 2912(MAXB= 1000000) -> NTHETA= 4496(MAXT= 2000000) NGRP= 444(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 3208 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3856(MAXA= 1000000) NBOND= 3344(MAXB= 1000000) -> NTHETA= 4712(MAXT= 2000000) NGRP= 660(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3856 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3856 COOR: using atom subset. COOR: translation vector =( -20.334500 15.783000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3856 CNSsolve> ! all new water 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 3856 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3856 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 190 atoms have been selected out of 3856 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 585 atoms have been selected out of 3856 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 63 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -20.334500 15.783000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water 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 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.6390 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -20.334500 34.639000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water 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 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -20.334500 34.639000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water 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 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -20.334500 34.639000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water 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 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -20.334500 34.639000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water 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 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3271(MAXA= 1000000) NBOND= 2954(MAXB= 1000000) -> NTHETA= 4517(MAXT= 2000000) NGRP= 465(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3271 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -1.47850 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.7850 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.9290 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3919(MAXA= 1000000) NBOND= 3386(MAXB= 1000000) -> NTHETA= 4733(MAXT= 2000000) NGRP= 681(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3919 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3919 COOR: using atom subset. COOR: translation vector =( -1.478500 -21.929000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 13 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3919 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 3919 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 3919 Status of internal molecular topology database: -> NATOM= 3400(MAXA= 1000000) NBOND= 3040(MAXB= 1000000) -> NTHETA= 4560(MAXT= 2000000) NGRP= 508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 3400 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -1.478500 -21.929000 -4.453000 ) COOR: selected 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: 82 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 $thickness) SELRPN: 74 atoms have been selected out of 4048 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 4048 Status of internal molecular topology database: -> NATOM= 3580(MAXA= 1000000) NBOND= 3160(MAXB= 1000000) -> NTHETA= 4620(MAXT= 2000000) NGRP= 568(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 3580 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4228(MAXA= 1000000) NBOND= 3592(MAXB= 1000000) -> NTHETA= 4836(MAXT= 2000000) NGRP= 784(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4228 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4228 COOR: using atom subset. COOR: translation vector =( -1.478500 -21.929000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4228 CNSsolve> ! all new water 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 4228 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4228 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 131 atoms have been selected out of 4228 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 4228 Status of internal molecular topology database: -> NATOM= 3742(MAXA= 1000000) NBOND= 3268(MAXB= 1000000) -> NTHETA= 4674(MAXT= 2000000) NGRP= 622(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 3742 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4390(MAXA= 1000000) NBOND= 3700(MAXB= 1000000) -> NTHETA= 4890(MAXT= 2000000) NGRP= 838(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4390 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4390 COOR: using atom subset. COOR: translation vector =( -1.478500 -21.929000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4390 CNSsolve> ! all new water 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 4390 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4390 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 4390 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 4390 Status of internal molecular topology database: -> NATOM= 3748(MAXA= 1000000) NBOND= 3272(MAXB= 1000000) -> NTHETA= 4676(MAXT= 2000000) NGRP= 624(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3748 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.07300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4396(MAXA= 1000000) NBOND= 3704(MAXB= 1000000) -> NTHETA= 4892(MAXT= 2000000) NGRP= 840(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4396 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4396 COOR: using atom subset. COOR: translation vector =( -1.478500 -3.073000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4396 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 88 atoms have been selected out of 4396 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4396 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 67 atoms have been selected out of 4396 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 4396 Status of internal molecular topology database: -> NATOM= 3931(MAXA= 1000000) NBOND= 3394(MAXB= 1000000) -> NTHETA= 4737(MAXT= 2000000) NGRP= 685(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3931 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4579(MAXA= 1000000) NBOND= 3826(MAXB= 1000000) -> NTHETA= 4953(MAXT= 2000000) NGRP= 901(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4579 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4579 COOR: using atom subset. COOR: translation vector =( -1.478500 -3.073000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4579 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 214 atoms have been selected out of 4579 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4579 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4579 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 4579 Status of internal molecular topology database: -> NATOM= 3937(MAXA= 1000000) NBOND= 3398(MAXB= 1000000) -> NTHETA= 4739(MAXT= 2000000) NGRP= 687(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3937 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4585 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4585 COOR: using atom subset. COOR: translation vector =( -1.478500 -3.073000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4585 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 184 atoms have been selected out of 4585 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4585 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4585 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 4585 Status of internal molecular topology database: -> NATOM= 4033(MAXA= 1000000) NBOND= 3462(MAXB= 1000000) -> NTHETA= 4771(MAXT= 2000000) NGRP= 719(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 4033 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4681(MAXA= 1000000) NBOND= 3894(MAXB= 1000000) -> NTHETA= 4987(MAXT= 2000000) NGRP= 935(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4681 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4681 COOR: using atom subset. COOR: translation vector =( -1.478500 -3.073000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4681 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 4681 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4681 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 4681 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 4681 Status of internal molecular topology database: -> NATOM= 4159(MAXA= 1000000) NBOND= 3546(MAXB= 1000000) -> NTHETA= 4813(MAXT= 2000000) NGRP= 761(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 4159 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.7830 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4807 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4807 COOR: using atom subset. COOR: translation vector =( -1.478500 15.783000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4807 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 4807 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4807 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 175 atoms have been selected out of 4807 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 4807 Status of internal molecular topology database: -> NATOM= 4249(MAXA= 1000000) NBOND= 3606(MAXB= 1000000) -> NTHETA= 4843(MAXT= 2000000) NGRP= 791(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4249 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4897(MAXA= 1000000) NBOND= 4038(MAXB= 1000000) -> NTHETA= 5059(MAXT= 2000000) NGRP= 1007(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4897 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4897 COOR: using atom subset. COOR: translation vector =( -1.478500 15.783000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4897 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 60 atoms have been selected out of 4897 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4897 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 93 atoms have been selected out of 4897 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4897 Status of internal molecular topology database: -> NATOM= 4438(MAXA= 1000000) NBOND= 3732(MAXB= 1000000) -> NTHETA= 4906(MAXT= 2000000) NGRP= 854(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 4438 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5086(MAXA= 1000000) NBOND= 4164(MAXB= 1000000) -> NTHETA= 5122(MAXT= 2000000) NGRP= 1070(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5086 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5086 COOR: using atom subset. COOR: translation vector =( -1.478500 15.783000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5086 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 50 atoms have been selected out of 5086 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5086 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 88 atoms have been selected out of 5086 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 414 atoms have been selected out of 5086 Status of internal molecular topology database: -> NATOM= 4672(MAXA= 1000000) NBOND= 3888(MAXB= 1000000) -> NTHETA= 4984(MAXT= 2000000) NGRP= 932(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 234 atoms have been selected out of 4672 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5320(MAXA= 1000000) NBOND= 4320(MAXB= 1000000) -> NTHETA= 5200(MAXT= 2000000) NGRP= 1148(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5320 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5320 COOR: using atom subset. COOR: translation vector =( -1.478500 15.783000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5320 CNSsolve> ! all new water 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 5320 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5320 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 5320 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 5320 Status of internal molecular topology database: -> NATOM= 4687(MAXA= 1000000) NBOND= 3898(MAXB= 1000000) -> NTHETA= 4989(MAXT= 2000000) NGRP= 937(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 4687 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.6390 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5335(MAXA= 1000000) NBOND= 4330(MAXB= 1000000) -> NTHETA= 5205(MAXT= 2000000) NGRP= 1153(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5335 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5335 COOR: using atom subset. COOR: translation vector =( -1.478500 34.639000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5335 CNSsolve> ! all new water 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 5335 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5335 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5335 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5335 Status of internal molecular topology database: -> NATOM= 4687(MAXA= 1000000) NBOND= 3898(MAXB= 1000000) -> NTHETA= 4989(MAXT= 2000000) NGRP= 937(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4687 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5335(MAXA= 1000000) NBOND= 4330(MAXB= 1000000) -> NTHETA= 5205(MAXT= 2000000) NGRP= 1153(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5335 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5335 COOR: using atom subset. COOR: translation vector =( -1.478500 34.639000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5335 CNSsolve> ! all new water 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 5335 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5335 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5335 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5335 Status of internal molecular topology database: -> NATOM= 4687(MAXA= 1000000) NBOND= 3898(MAXB= 1000000) -> NTHETA= 4989(MAXT= 2000000) NGRP= 937(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4687 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5335(MAXA= 1000000) NBOND= 4330(MAXB= 1000000) -> NTHETA= 5205(MAXT= 2000000) NGRP= 1153(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5335 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5335 COOR: using atom subset. COOR: translation vector =( -1.478500 34.639000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5335 CNSsolve> ! all new water 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 5335 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5335 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5335 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5335 Status of internal molecular topology database: -> NATOM= 4693(MAXA= 1000000) NBOND= 3902(MAXB= 1000000) -> NTHETA= 4991(MAXT= 2000000) NGRP= 939(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 4693 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5341(MAXA= 1000000) NBOND= 4334(MAXB= 1000000) -> NTHETA= 5207(MAXT= 2000000) NGRP= 1155(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5341 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5341 COOR: using atom subset. COOR: translation vector =( -1.478500 34.639000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5341 CNSsolve> ! all new water 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 5341 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5341 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5341 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5341 Status of internal molecular topology database: -> NATOM= 4693(MAXA= 1000000) NBOND= 3902(MAXB= 1000000) -> NTHETA= 4991(MAXT= 2000000) NGRP= 939(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4693 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.3775 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.7850 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.9290 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5341(MAXA= 1000000) NBOND= 4334(MAXB= 1000000) -> NTHETA= 5207(MAXT= 2000000) NGRP= 1155(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5341 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5341 COOR: using atom subset. COOR: translation vector =( 17.377500 -21.929000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5341 CNSsolve> ! all new water 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 5341 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5341 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 5341 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 5341 Status of internal molecular topology database: -> NATOM= 4723(MAXA= 1000000) NBOND= 3922(MAXB= 1000000) -> NTHETA= 5001(MAXT= 2000000) NGRP= 949(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 4723 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5371(MAXA= 1000000) NBOND= 4354(MAXB= 1000000) -> NTHETA= 5217(MAXT= 2000000) NGRP= 1165(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5371 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5371 COOR: using atom subset. COOR: translation vector =( 17.377500 -21.929000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 143 atoms have been selected out of 5371 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 5371 Status of internal molecular topology database: -> NATOM= 4861(MAXA= 1000000) NBOND= 4014(MAXB= 1000000) -> NTHETA= 5047(MAXT= 2000000) NGRP= 995(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 4861 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5509(MAXA= 1000000) NBOND= 4446(MAXB= 1000000) -> NTHETA= 5263(MAXT= 2000000) NGRP= 1211(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5509 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5509 COOR: using atom subset. COOR: translation vector =( 17.377500 -21.929000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5509 CNSsolve> ! all new water 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 5509 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5509 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 5509 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 585 atoms have been selected out of 5509 Status of internal molecular topology database: -> NATOM= 4924(MAXA= 1000000) NBOND= 4056(MAXB= 1000000) -> NTHETA= 5068(MAXT= 2000000) NGRP= 1016(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 63 atoms have been selected out of 4924 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5572(MAXA= 1000000) NBOND= 4488(MAXB= 1000000) -> NTHETA= 5284(MAXT= 2000000) NGRP= 1232(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5572 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5572 COOR: using atom subset. COOR: translation vector =( 17.377500 -21.929000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5572 CNSsolve> ! all new water 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 5572 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5572 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5572 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5572 Status of internal molecular topology database: -> NATOM= 4924(MAXA= 1000000) NBOND= 4056(MAXB= 1000000) -> NTHETA= 5068(MAXT= 2000000) NGRP= 1016(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4924 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.07300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5572(MAXA= 1000000) NBOND= 4488(MAXB= 1000000) -> NTHETA= 5284(MAXT= 2000000) NGRP= 1232(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5572 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5572 COOR: using atom subset. COOR: translation vector =( 17.377500 -3.073000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5572 CNSsolve> ! all new water 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 5572 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5572 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 165 atoms have been selected out of 5572 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 5572 Status of internal molecular topology database: -> NATOM= 5035(MAXA= 1000000) NBOND= 4130(MAXB= 1000000) -> NTHETA= 5105(MAXT= 2000000) NGRP= 1053(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 5035 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5683(MAXA= 1000000) NBOND= 4562(MAXB= 1000000) -> NTHETA= 5321(MAXT= 2000000) NGRP= 1269(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5683 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5683 COOR: using atom subset. COOR: translation vector =( 17.377500 -3.073000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5683 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 93 atoms have been selected out of 5683 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5683 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 61 atoms have been selected out of 5683 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 5683 Status of internal molecular topology database: -> NATOM= 5221(MAXA= 1000000) NBOND= 4254(MAXB= 1000000) -> NTHETA= 5167(MAXT= 2000000) NGRP= 1115(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 5221 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5869(MAXA= 1000000) NBOND= 4686(MAXB= 1000000) -> NTHETA= 5383(MAXT= 2000000) NGRP= 1331(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5869 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5869 COOR: using atom subset. COOR: translation vector =( 17.377500 -3.073000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5869 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 45 atoms have been selected out of 5869 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5869 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 98 atoms have been selected out of 5869 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 429 atoms have been selected out of 5869 Status of internal molecular topology database: -> NATOM= 5440(MAXA= 1000000) NBOND= 4400(MAXB= 1000000) -> NTHETA= 5240(MAXT= 2000000) NGRP= 1188(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 219 atoms have been selected out of 5440 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6088(MAXA= 1000000) NBOND= 4832(MAXB= 1000000) -> NTHETA= 5456(MAXT= 2000000) NGRP= 1404(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6088 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6088 COOR: using atom subset. COOR: translation vector =( 17.377500 -3.073000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6088 CNSsolve> ! all new water 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 6088 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6088 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6088 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6088 Status of internal molecular topology database: -> NATOM= 5452(MAXA= 1000000) NBOND= 4408(MAXB= 1000000) -> NTHETA= 5244(MAXT= 2000000) NGRP= 1192(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5452 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.7830 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6100(MAXA= 1000000) NBOND= 4840(MAXB= 1000000) -> NTHETA= 5460(MAXT= 2000000) NGRP= 1408(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6100 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6100 COOR: using atom subset. COOR: translation vector =( 17.377500 15.783000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6100 CNSsolve> ! all new water 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 6100 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6100 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6100 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6100 Status of internal molecular topology database: -> NATOM= 5455(MAXA= 1000000) NBOND= 4410(MAXB= 1000000) -> NTHETA= 5245(MAXT= 2000000) NGRP= 1193(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5455 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6103(MAXA= 1000000) NBOND= 4842(MAXB= 1000000) -> NTHETA= 5461(MAXT= 2000000) NGRP= 1409(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6103 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6103 COOR: using atom subset. COOR: translation vector =( 17.377500 15.783000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6103 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 6103 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6103 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 6103 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 6103 Status of internal molecular topology database: -> NATOM= 5569(MAXA= 1000000) NBOND= 4486(MAXB= 1000000) -> NTHETA= 5283(MAXT= 2000000) NGRP= 1231(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 5569 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6217(MAXA= 1000000) NBOND= 4918(MAXB= 1000000) -> NTHETA= 5499(MAXT= 2000000) NGRP= 1447(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6217 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6217 COOR: using atom subset. COOR: translation vector =( 17.377500 15.783000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6217 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 55 atoms have been selected out of 6217 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6217 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 79 atoms have been selected out of 6217 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 402 atoms have been selected out of 6217 Status of internal molecular topology database: -> NATOM= 5815(MAXA= 1000000) NBOND= 4650(MAXB= 1000000) -> NTHETA= 5365(MAXT= 2000000) NGRP= 1313(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 246 atoms have been selected out of 5815 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6463(MAXA= 1000000) NBOND= 5082(MAXB= 1000000) -> NTHETA= 5581(MAXT= 2000000) NGRP= 1529(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6463 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6463 COOR: using atom subset. COOR: translation vector =( 17.377500 15.783000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6463 CNSsolve> ! all new water 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 6463 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6463 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6463 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6463 Status of internal molecular topology database: -> NATOM= 5821(MAXA= 1000000) NBOND= 4654(MAXB= 1000000) -> NTHETA= 5367(MAXT= 2000000) NGRP= 1315(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5821 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.6390 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6469(MAXA= 1000000) NBOND= 5086(MAXB= 1000000) -> NTHETA= 5583(MAXT= 2000000) NGRP= 1531(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6469 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6469 COOR: using atom subset. COOR: translation vector =( 17.377500 34.639000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6469 CNSsolve> ! all new water 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 6469 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6469 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6469 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6469 Status of internal molecular topology database: -> NATOM= 5821(MAXA= 1000000) NBOND= 4654(MAXB= 1000000) -> NTHETA= 5367(MAXT= 2000000) NGRP= 1315(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5821 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6469(MAXA= 1000000) NBOND= 5086(MAXB= 1000000) -> NTHETA= 5583(MAXT= 2000000) NGRP= 1531(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6469 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6469 COOR: using atom subset. COOR: translation vector =( 17.377500 34.639000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6469 CNSsolve> ! all new water 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 6469 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6469 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6469 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6469 Status of internal molecular topology database: -> NATOM= 5821(MAXA= 1000000) NBOND= 4654(MAXB= 1000000) -> NTHETA= 5367(MAXT= 2000000) NGRP= 1315(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5821 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6469(MAXA= 1000000) NBOND= 5086(MAXB= 1000000) -> NTHETA= 5583(MAXT= 2000000) NGRP= 1531(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6469 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6469 COOR: using atom subset. COOR: translation vector =( 17.377500 34.639000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6469 CNSsolve> ! all new water 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 6469 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6469 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6469 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6469 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 17.377500 34.639000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 36.2335 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.7850 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -21.9290 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -21.929000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -21.929000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -21.929000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -21.929000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.07300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -3.073000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -3.073000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -3.073000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 -3.073000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.7830 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 15.783000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 15.783000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 15.783000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 15.783000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.6390 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.1650 (real) CNSsolve> while ($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 $ZTRANS set to -23.3090 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 34.639000 -23.309000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.45300 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 34.639000 -4.453000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.4030 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 34.639000 14.403000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.2590 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6481(MAXA= 1000000) NBOND= 5094(MAXB= 1000000) -> NTHETA= 5587(MAXT= 2000000) NGRP= 1535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6481 COOR: using atom subset. COOR: translation vector =( 36.233500 34.639000 33.259000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> ! all new water 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 6481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6481 Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5833 atoms have been selected out of 5833 CNSsolve>show min (store1) (segid w*) SELRPN: 3543 atoms have been selected out of 5833 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3543 atoms have been selected out of 5833 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3543 atoms have been selected out of 5833 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3543 atoms have been selected out of 5833 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5833 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5833(MAXA= 1000000) NBOND= 4662(MAXB= 1000000) -> NTHETA= 5371(MAXT= 2000000) NGRP= 1319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5833 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 ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_20_waterIni.pdb" (string) CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_20_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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 3 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 2 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5833 SELRPN: 1 atoms have been selected out of 5833 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 5833 SELRPN: 1 atoms have been selected out of 5833 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.359 0.586 SANI> @@$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 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.655 0.325 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5833 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5833 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5833 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3543 atoms have been selected out of 5833 SELRPN: 3543 atoms have been selected out of 5833 SELRPN: 3543 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 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 5833 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10629 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10603 exclusions and 5857 interactions(1-4) NBONDS: found 596426 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10288.577 grad(E)=10.157 E(BOND)=2.424 E(ANGL)=5.595 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=956.242 E(ELEC)=-13399.475 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10378.159 grad(E)=8.602 E(BOND)=6.709 E(ANGL)=11.600 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=947.715 E(ELEC)=-13490.819 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10529.577 grad(E)=7.853 E(BOND)=103.225 E(ANGL)=144.906 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=916.719 E(ELEC)=-13841.063 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10715.260 grad(E)=6.147 E(BOND)=242.478 E(ANGL)=60.909 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=891.935 E(ELEC)=-14057.220 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10790.333 grad(E)=6.780 E(BOND)=488.856 E(ANGL)=14.001 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=866.299 E(ELEC)=-14306.125 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11059.206 grad(E)=6.129 E(BOND)=533.423 E(ANGL)=18.111 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=870.334 E(ELEC)=-14627.710 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11233.185 grad(E)=9.007 E(BOND)=889.168 E(ANGL)=49.277 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=896.274 E(ELEC)=-15214.540 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11618.487 grad(E)=12.580 E(BOND)=754.078 E(ANGL)=128.089 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=960.646 E(ELEC)=-15607.937 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11626.552 grad(E)=11.224 E(BOND)=750.134 E(ANGL)=87.796 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=948.317 E(ELEC)=-15559.436 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12060.039 grad(E)=9.165 E(BOND)=691.048 E(ANGL)=79.242 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1003.389 E(ELEC)=-15980.355 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12060.089 grad(E)=9.093 E(BOND)=690.117 E(ANGL)=76.739 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1002.463 E(ELEC)=-15976.045 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12253.262 grad(E)=7.295 E(BOND)=386.490 E(ANGL)=55.532 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=990.432 E(ELEC)=-15832.353 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12259.596 grad(E)=6.335 E(BOND)=418.146 E(ANGL)=38.129 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=991.799 E(ELEC)=-15854.306 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12350.633 grad(E)=5.265 E(BOND)=314.451 E(ANGL)=17.699 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=986.490 E(ELEC)=-15815.910 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12364.079 grad(E)=5.857 E(BOND)=273.772 E(ANGL)=25.967 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=983.986 E(ELEC)=-15794.440 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12431.780 grad(E)=6.307 E(BOND)=200.615 E(ANGL)=101.125 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=968.618 E(ELEC)=-15848.774 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12432.461 grad(E)=6.011 E(BOND)=205.941 E(ANGL)=88.965 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=969.841 E(ELEC)=-15843.845 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12542.998 grad(E)=5.677 E(BOND)=161.810 E(ANGL)=77.451 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=956.873 E(ELEC)=-15885.769 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- NBONDS: found 596563 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0008 ----------------------- | Etotal =-12614.338 grad(E)=7.023 E(BOND)=178.716 E(ANGL)=69.364 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=945.695 E(ELEC)=-15954.749 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12806.244 grad(E)=7.521 E(BOND)=339.643 E(ANGL)=48.946 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=902.935 E(ELEC)=-16244.406 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12806.974 grad(E)=7.763 E(BOND)=355.664 E(ANGL)=53.113 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=901.088 E(ELEC)=-16263.475 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12886.618 grad(E)=7.522 E(BOND)=666.367 E(ANGL)=59.005 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=856.090 E(ELEC)=-16614.716 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12929.280 grad(E)=5.342 E(BOND)=517.846 E(ANGL)=20.669 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=870.232 E(ELEC)=-16484.662 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12975.901 grad(E)=4.968 E(BOND)=457.799 E(ANGL)=20.255 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=865.935 E(ELEC)=-16466.527 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13016.862 grad(E)=5.555 E(BOND)=378.457 E(ANGL)=28.301 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=857.699 E(ELEC)=-16427.956 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-13069.117 grad(E)=7.578 E(BOND)=304.560 E(ANGL)=88.889 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=865.394 E(ELEC)=-16474.597 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13080.606 grad(E)=6.136 E(BOND)=318.944 E(ANGL)=52.796 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=862.000 E(ELEC)=-16460.982 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13168.017 grad(E)=5.622 E(BOND)=291.447 E(ANGL)=51.405 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=880.001 E(ELEC)=-16537.506 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13184.410 grad(E)=6.112 E(BOND)=301.077 E(ANGL)=60.887 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=897.227 E(ELEC)=-16590.237 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-13197.230 grad(E)=8.752 E(BOND)=269.197 E(ANGL)=78.086 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=905.081 E(ELEC)=-16596.230 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-13239.742 grad(E)=5.462 E(BOND)=276.152 E(ANGL)=29.900 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=900.919 E(ELEC)=-16593.349 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13301.026 grad(E)=4.954 E(BOND)=293.365 E(ANGL)=25.864 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=905.217 E(ELEC)=-16672.109 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-13366.981 grad(E)=6.395 E(BOND)=419.753 E(ANGL)=57.067 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=925.252 E(ELEC)=-16915.690 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-13371.018 grad(E)=5.702 E(BOND)=387.289 E(ANGL)=43.636 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=920.639 E(ELEC)=-16869.218 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- NBONDS: found 596994 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-13501.345 grad(E)=5.910 E(BOND)=466.841 E(ANGL)=39.873 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=959.310 E(ELEC)=-17114.006 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-13507.732 grad(E)=6.486 E(BOND)=510.390 E(ANGL)=49.718 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=975.808 E(ELEC)=-17190.283 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-13464.336 grad(E)=11.024 E(BOND)=494.274 E(ANGL)=154.913 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1059.154 E(ELEC)=-17319.315 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-13586.121 grad(E)=6.173 E(BOND)=465.711 E(ANGL)=42.348 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1013.290 E(ELEC)=-17254.106 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-13674.272 grad(E)=5.065 E(BOND)=372.737 E(ANGL)=25.530 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1034.348 E(ELEC)=-17253.524 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-13694.896 grad(E)=5.211 E(BOND)=331.995 E(ANGL)=27.617 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1052.111 E(ELEC)=-17253.256 | | E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- 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 5833 CNSsolve> do (refx=x) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17499 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10603 exclusions and 5857 interactions(1-4) NBONDS: found 597143 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13694.896 grad(E)=5.211 E(BOND)=331.995 E(ANGL)=27.617 | | E(DIHE)=976.812 E(IMPR)=1156.604 E(VDW )=1052.111 E(ELEC)=-17253.256 | | E(HARM)=0.000 E(CDIH)=0.434 E(NOE )=8.021 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13704.653 grad(E)=4.965 E(BOND)=331.465 E(ANGL)=27.374 | | E(DIHE)=976.375 E(IMPR)=1156.085 E(VDW )=1048.657 E(ELEC)=-17257.657 | | E(HARM)=0.001 E(CDIH)=0.429 E(NOE )=7.860 E(SANI)=4.758 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13770.639 grad(E)=3.757 E(BOND)=341.523 E(ANGL)=31.351 | | E(DIHE)=972.452 E(IMPR)=1151.490 E(VDW )=1018.046 E(ELEC)=-17297.225 | | E(HARM)=0.139 E(CDIH)=0.407 E(NOE )=6.493 E(SANI)=4.685 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13797.977 grad(E)=5.413 E(BOND)=387.737 E(ANGL)=50.277 | | E(DIHE)=967.844 E(IMPR)=1146.234 E(VDW )=983.010 E(ELEC)=-17343.788 | | E(HARM)=0.589 E(CDIH)=0.442 E(NOE )=5.072 E(SANI)=4.607 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13966.170 grad(E)=4.152 E(BOND)=361.525 E(ANGL)=64.607 | | E(DIHE)=960.666 E(IMPR)=1130.853 E(VDW )=905.811 E(ELEC)=-17400.323 | | E(HARM)=2.500 E(CDIH)=0.819 E(NOE )=2.878 E(SANI)=4.495 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-14078.976 grad(E)=6.381 E(BOND)=426.058 E(ANGL)=126.898 | | E(DIHE)=948.748 E(IMPR)=1108.934 E(VDW )=787.834 E(ELEC)=-17495.888 | | E(HARM)=10.205 E(CDIH)=3.213 E(NOE )=0.598 E(SANI)=4.424 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-14246.210 grad(E)=9.454 E(BOND)=404.034 E(ANGL)=293.484 | | E(DIHE)=933.174 E(IMPR)=1083.452 E(VDW )=652.086 E(ELEC)=-17657.972 | | E(HARM)=35.764 E(CDIH)=4.843 E(NOE )=0.092 E(SANI)=4.833 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-14279.162 grad(E)=6.458 E(BOND)=358.010 E(ANGL)=227.053 | | E(DIHE)=937.203 E(IMPR)=1089.225 E(VDW )=686.386 E(ELEC)=-17611.996 | | E(HARM)=26.468 E(CDIH)=3.864 E(NOE )=0.104 E(SANI)=4.521 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-14407.156 grad(E)=6.702 E(BOND)=319.878 E(ANGL)=399.403 | | E(DIHE)=921.766 E(IMPR)=1074.803 E(VDW )=610.691 E(ELEC)=-17796.909 | | E(HARM)=54.557 E(CDIH)=3.215 E(NOE )=0.112 E(SANI)=5.328 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14426.602 grad(E)=4.642 E(BOND)=296.639 E(ANGL)=339.137 | | E(DIHE)=925.525 E(IMPR)=1077.964 E(VDW )=628.237 E(ELEC)=-17748.125 | | E(HARM)=45.870 E(CDIH)=3.132 E(NOE )=0.101 E(SANI)=4.918 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-14494.202 grad(E)=5.086 E(BOND)=314.993 E(ANGL)=383.229 | | E(DIHE)=920.107 E(IMPR)=1074.005 E(VDW )=596.020 E(ELEC)=-17848.558 | | E(HARM)=58.922 E(CDIH)=1.557 E(NOE )=0.105 E(SANI)=5.417 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14494.931 grad(E)=4.597 E(BOND)=309.528 E(ANGL)=376.320 | | E(DIHE)=920.600 E(IMPR)=1074.334 E(VDW )=598.866 E(ELEC)=-17839.189 | | E(HARM)=57.600 E(CDIH)=1.659 E(NOE )=0.105 E(SANI)=5.247 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-14575.371 grad(E)=3.580 E(BOND)=354.177 E(ANGL)=381.699 | | E(DIHE)=917.693 E(IMPR)=1073.338 E(VDW )=565.576 E(ELEC)=-17944.625 | | E(HARM)=71.118 E(CDIH)=0.440 E(NOE )=0.108 E(SANI)=5.106 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14578.983 grad(E)=4.340 E(BOND)=375.682 E(ANGL)=389.071 | | E(DIHE)=916.960 E(IMPR)=1073.320 E(VDW )=557.443 E(ELEC)=-17972.105 | | E(HARM)=75.022 E(CDIH)=0.302 E(NOE )=0.109 E(SANI)=5.214 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14662.530 grad(E)=3.441 E(BOND)=434.243 E(ANGL)=385.997 | | E(DIHE)=914.443 E(IMPR)=1077.724 E(VDW )=520.935 E(ELEC)=-18096.130 | | E(HARM)=94.407 E(CDIH)=0.141 E(NOE )=0.205 E(SANI)=5.505 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14663.749 grad(E)=3.848 E(BOND)=449.388 E(ANGL)=387.614 | | E(DIHE)=914.118 E(IMPR)=1078.532 E(VDW )=516.339 E(ELEC)=-18113.024 | | E(HARM)=97.339 E(CDIH)=0.143 E(NOE )=0.230 E(SANI)=5.573 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-14737.843 grad(E)=3.775 E(BOND)=452.589 E(ANGL)=388.311 | | E(DIHE)=910.423 E(IMPR)=1087.812 E(VDW )=487.871 E(ELEC)=-18190.738 | | E(HARM)=119.453 E(CDIH)=0.137 E(NOE )=0.402 E(SANI)=5.898 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14739.472 grad(E)=4.325 E(BOND)=461.100 E(ANGL)=390.490 | | E(DIHE)=909.810 E(IMPR)=1089.546 E(VDW )=483.435 E(ELEC)=-18204.051 | | E(HARM)=123.628 E(CDIH)=0.159 E(NOE )=0.440 E(SANI)=5.971 | ------------------------------------------------------------------------------- NBONDS: found 597284 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-14830.874 grad(E)=3.470 E(BOND)=395.805 E(ANGL)=389.520 | | E(DIHE)=906.871 E(IMPR)=1104.681 E(VDW )=455.132 E(ELEC)=-18246.676 | | E(HARM)=156.206 E(CDIH)=0.628 E(NOE )=0.426 E(SANI)=6.534 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14834.924 grad(E)=4.086 E(BOND)=391.657 E(ANGL)=393.457 | | E(DIHE)=906.151 E(IMPR)=1108.837 E(VDW )=448.893 E(ELEC)=-18257.577 | | E(HARM)=165.615 E(CDIH)=0.879 E(NOE )=0.428 E(SANI)=6.737 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-14857.058 grad(E)=6.104 E(BOND)=358.104 E(ANGL)=422.628 | | E(DIHE)=902.408 E(IMPR)=1123.584 E(VDW )=426.826 E(ELEC)=-18308.797 | | E(HARM)=209.368 E(CDIH)=0.791 E(NOE )=0.300 E(SANI)=7.729 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-14879.867 grad(E)=3.544 E(BOND)=352.282 E(ANGL)=400.907 | | E(DIHE)=903.943 E(IMPR)=1117.229 E(VDW )=435.025 E(ELEC)=-18287.665 | | E(HARM)=190.222 E(CDIH)=0.738 E(NOE )=0.333 E(SANI)=7.118 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14922.049 grad(E)=3.264 E(BOND)=325.323 E(ANGL)=376.100 | | E(DIHE)=903.133 E(IMPR)=1122.291 E(VDW )=434.736 E(ELEC)=-18296.822 | | E(HARM)=205.022 E(CDIH)=0.419 E(NOE )=0.312 E(SANI)=7.438 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14922.176 grad(E)=3.448 E(BOND)=325.200 E(ANGL)=375.402 | | E(DIHE)=903.088 E(IMPR)=1122.604 E(VDW )=434.757 E(ELEC)=-18297.347 | | E(HARM)=205.920 E(CDIH)=0.412 E(NOE )=0.311 E(SANI)=7.478 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14977.786 grad(E)=2.778 E(BOND)=318.485 E(ANGL)=357.969 | | E(DIHE)=900.721 E(IMPR)=1128.577 E(VDW )=433.679 E(ELEC)=-18346.215 | | E(HARM)=220.913 E(CDIH)=0.270 E(NOE )=0.252 E(SANI)=7.563 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14987.531 grad(E)=3.984 E(BOND)=329.745 E(ANGL)=354.084 | | E(DIHE)=899.268 E(IMPR)=1132.973 E(VDW )=433.867 E(ELEC)=-18376.943 | | E(HARM)=231.140 E(CDIH)=0.369 E(NOE )=0.226 E(SANI)=7.742 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15054.228 grad(E)=3.547 E(BOND)=362.847 E(ANGL)=348.679 | | E(DIHE)=894.252 E(IMPR)=1146.005 E(VDW )=431.775 E(ELEC)=-18508.070 | | E(HARM)=261.484 E(CDIH)=0.375 E(NOE )=0.171 E(SANI)=8.255 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15054.245 grad(E)=3.603 E(BOND)=363.998 E(ANGL)=348.929 | | E(DIHE)=894.172 E(IMPR)=1146.241 E(VDW )=431.788 E(ELEC)=-18510.206 | | E(HARM)=262.018 E(CDIH)=0.377 E(NOE )=0.170 E(SANI)=8.268 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15111.416 grad(E)=2.873 E(BOND)=392.465 E(ANGL)=315.762 | | E(DIHE)=891.374 E(IMPR)=1150.852 E(VDW )=433.940 E(ELEC)=-18582.602 | | E(HARM)=277.901 E(CDIH)=0.210 E(NOE )=0.223 E(SANI)=8.457 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.597 grad(E)=3.034 E(BOND)=396.381 E(ANGL)=314.564 | | E(DIHE)=891.213 E(IMPR)=1151.161 E(VDW )=434.170 E(ELEC)=-18586.924 | | E(HARM)=278.932 E(CDIH)=0.206 E(NOE )=0.227 E(SANI)=8.474 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15159.467 grad(E)=2.622 E(BOND)=406.994 E(ANGL)=302.021 | | E(DIHE)=888.079 E(IMPR)=1149.929 E(VDW )=434.493 E(ELEC)=-18639.218 | | E(HARM)=288.969 E(CDIH)=0.266 E(NOE )=0.297 E(SANI)=8.702 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15160.999 grad(E)=3.115 E(BOND)=415.748 E(ANGL)=300.798 | | E(DIHE)=887.426 E(IMPR)=1149.801 E(VDW )=434.851 E(ELEC)=-18650.405 | | E(HARM)=291.341 E(CDIH)=0.370 E(NOE )=0.314 E(SANI)=8.758 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15210.539 grad(E)=3.361 E(BOND)=411.578 E(ANGL)=289.581 | | E(DIHE)=883.333 E(IMPR)=1143.812 E(VDW )=445.715 E(ELEC)=-18693.529 | | E(HARM)=299.079 E(CDIH)=0.395 E(NOE )=0.360 E(SANI)=9.136 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15210.539 grad(E)=3.369 E(BOND)=411.646 E(ANGL)=289.586 | | E(DIHE)=883.323 E(IMPR)=1143.801 E(VDW )=445.747 E(ELEC)=-18693.638 | | E(HARM)=299.101 E(CDIH)=0.395 E(NOE )=0.360 E(SANI)=9.137 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15258.401 grad(E)=3.503 E(BOND)=376.588 E(ANGL)=273.160 | | E(DIHE)=880.331 E(IMPR)=1135.647 E(VDW )=463.774 E(ELEC)=-18697.055 | | E(HARM)=298.888 E(CDIH)=0.444 E(NOE )=0.384 E(SANI)=9.439 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15258.451 grad(E)=3.393 E(BOND)=376.878 E(ANGL)=273.114 | | E(DIHE)=880.421 E(IMPR)=1135.855 E(VDW )=463.142 E(ELEC)=-18696.953 | | E(HARM)=298.851 E(CDIH)=0.440 E(NOE )=0.382 E(SANI)=9.418 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-15290.275 grad(E)=4.014 E(BOND)=345.667 E(ANGL)=267.466 | | E(DIHE)=877.448 E(IMPR)=1129.023 E(VDW )=481.717 E(ELEC)=-18702.538 | | E(HARM)=300.444 E(CDIH)=0.329 E(NOE )=0.421 E(SANI)=9.748 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15294.330 grad(E)=2.879 E(BOND)=346.990 E(ANGL)=264.313 | | E(DIHE)=878.176 E(IMPR)=1130.582 E(VDW )=476.653 E(ELEC)=-18701.146 | | E(HARM)=299.768 E(CDIH)=0.349 E(NOE )=0.407 E(SANI)=9.579 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15324.926 grad(E)=2.030 E(BOND)=337.002 E(ANGL)=262.610 | | E(DIHE)=876.050 E(IMPR)=1125.838 E(VDW )=485.461 E(ELEC)=-18722.294 | | E(HARM)=300.097 E(CDIH)=0.141 E(NOE )=0.437 E(SANI)=9.732 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15326.019 grad(E)=2.401 E(BOND)=338.704 E(ANGL)=263.693 | | E(DIHE)=875.575 E(IMPR)=1124.788 E(VDW )=487.659 E(ELEC)=-18727.125 | | E(HARM)=300.303 E(CDIH)=0.146 E(NOE )=0.446 E(SANI)=9.791 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17499 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15626.322 grad(E)=2.507 E(BOND)=338.704 E(ANGL)=263.693 | | E(DIHE)=875.575 E(IMPR)=1124.788 E(VDW )=487.659 E(ELEC)=-18727.125 | | E(HARM)=0.000 E(CDIH)=0.146 E(NOE )=0.446 E(SANI)=9.791 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15634.936 grad(E)=1.917 E(BOND)=337.015 E(ANGL)=261.979 | | E(DIHE)=875.432 E(IMPR)=1124.780 E(VDW )=486.588 E(ELEC)=-18731.104 | | E(HARM)=0.006 E(CDIH)=0.143 E(NOE )=0.441 E(SANI)=9.784 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15644.363 grad(E)=2.264 E(BOND)=342.043 E(ANGL)=260.768 | | E(DIHE)=875.068 E(IMPR)=1124.860 E(VDW )=483.864 E(ELEC)=-18741.477 | | E(HARM)=0.083 E(CDIH)=0.149 E(NOE )=0.429 E(SANI)=9.852 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15665.124 grad(E)=1.901 E(BOND)=355.354 E(ANGL)=257.808 | | E(DIHE)=874.209 E(IMPR)=1125.711 E(VDW )=478.184 E(ELEC)=-18767.068 | | E(HARM)=0.292 E(CDIH)=0.148 E(NOE )=0.409 E(SANI)=9.830 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15669.304 grad(E)=2.811 E(BOND)=370.289 E(ANGL)=259.402 | | E(DIHE)=873.629 E(IMPR)=1126.686 E(VDW )=474.432 E(ELEC)=-18784.791 | | E(HARM)=0.560 E(CDIH)=0.168 E(NOE )=0.397 E(SANI)=9.924 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15700.534 grad(E)=2.248 E(BOND)=393.070 E(ANGL)=262.233 | | E(DIHE)=871.902 E(IMPR)=1130.951 E(VDW )=465.297 E(ELEC)=-18836.180 | | E(HARM)=1.681 E(CDIH)=0.214 E(NOE )=0.366 E(SANI)=9.930 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15702.647 grad(E)=2.848 E(BOND)=405.180 E(ANGL)=266.124 | | E(DIHE)=871.343 E(IMPR)=1132.853 E(VDW )=462.492 E(ELEC)=-18853.462 | | E(HARM)=2.232 E(CDIH)=0.240 E(NOE )=0.359 E(SANI)=9.991 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-15737.263 grad(E)=2.501 E(BOND)=410.422 E(ANGL)=283.741 | | E(DIHE)=868.725 E(IMPR)=1140.671 E(VDW )=455.145 E(ELEC)=-18912.092 | | E(HARM)=5.326 E(CDIH)=0.350 E(NOE )=0.317 E(SANI)=10.130 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15737.313 grad(E)=2.596 E(BOND)=411.460 E(ANGL)=284.764 | | E(DIHE)=868.626 E(IMPR)=1141.023 E(VDW )=454.906 E(ELEC)=-18914.386 | | E(HARM)=5.481 E(CDIH)=0.357 E(NOE )=0.317 E(SANI)=10.140 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15771.275 grad(E)=2.005 E(BOND)=386.102 E(ANGL)=308.277 | | E(DIHE)=865.828 E(IMPR)=1145.074 E(VDW )=453.751 E(ELEC)=-18950.635 | | E(HARM)=9.520 E(CDIH)=0.222 E(NOE )=0.270 E(SANI)=10.316 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15772.409 grad(E)=2.377 E(BOND)=384.983 E(ANGL)=314.721 | | E(DIHE)=865.231 E(IMPR)=1146.040 E(VDW )=453.746 E(ELEC)=-18958.564 | | E(HARM)=10.599 E(CDIH)=0.215 E(NOE )=0.263 E(SANI)=10.357 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15796.745 grad(E)=2.770 E(BOND)=369.733 E(ANGL)=348.264 | | E(DIHE)=861.944 E(IMPR)=1145.043 E(VDW )=454.489 E(ELEC)=-19003.551 | | E(HARM)=16.420 E(CDIH)=0.129 E(NOE )=0.258 E(SANI)=10.527 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-15797.497 grad(E)=2.335 E(BOND)=368.931 E(ANGL)=342.374 | | E(DIHE)=862.423 E(IMPR)=1145.085 E(VDW )=454.268 E(ELEC)=-18996.915 | | E(HARM)=15.450 E(CDIH)=0.132 E(NOE )=0.257 E(SANI)=10.498 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15826.774 grad(E)=2.097 E(BOND)=352.444 E(ANGL)=356.445 | | E(DIHE)=859.412 E(IMPR)=1142.334 E(VDW )=455.692 E(ELEC)=-19025.409 | | E(HARM)=21.240 E(CDIH)=0.070 E(NOE )=0.351 E(SANI)=10.646 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15828.131 grad(E)=2.583 E(BOND)=352.156 E(ANGL)=361.584 | | E(DIHE)=858.626 E(IMPR)=1142.106 E(VDW )=456.243 E(ELEC)=-19033.018 | | E(HARM)=23.022 E(CDIH)=0.064 E(NOE )=0.383 E(SANI)=10.703 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15852.726 grad(E)=3.428 E(BOND)=351.200 E(ANGL)=378.932 | | E(DIHE)=854.532 E(IMPR)=1142.505 E(VDW )=459.509 E(ELEC)=-19083.564 | | E(HARM)=32.702 E(CDIH)=0.052 E(NOE )=0.508 E(SANI)=10.897 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-15853.719 grad(E)=2.832 E(BOND)=348.943 E(ANGL)=374.057 | | E(DIHE)=855.191 E(IMPR)=1142.145 E(VDW )=458.874 E(ELEC)=-19075.224 | | E(HARM)=30.938 E(CDIH)=0.053 E(NOE )=0.484 E(SANI)=10.822 | ------------------------------------------------------------------------------- NBONDS: found 597999 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-15883.836 grad(E)=2.348 E(BOND)=359.002 E(ANGL)=381.537 | | E(DIHE)=851.759 E(IMPR)=1143.280 E(VDW )=464.018 E(ELEC)=-19135.157 | | E(HARM)=40.246 E(CDIH)=0.083 E(NOE )=0.537 E(SANI)=10.859 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15884.776 grad(E)=2.778 E(BOND)=364.286 E(ANGL)=384.812 | | E(DIHE)=851.055 E(IMPR)=1143.724 E(VDW )=465.217 E(ELEC)=-19147.846 | | E(HARM)=42.435 E(CDIH)=0.093 E(NOE )=0.549 E(SANI)=10.900 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-15927.379 grad(E)=2.334 E(BOND)=378.270 E(ANGL)=382.906 | | E(DIHE)=847.606 E(IMPR)=1143.121 E(VDW )=476.357 E(ELEC)=-19222.649 | | E(HARM)=55.181 E(CDIH)=0.201 E(NOE )=0.635 E(SANI)=10.993 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15936.649 grad(E)=3.465 E(BOND)=404.519 E(ANGL)=385.589 | | E(DIHE)=845.170 E(IMPR)=1142.923 E(VDW )=485.255 E(ELEC)=-19278.359 | | E(HARM)=66.087 E(CDIH)=0.370 E(NOE )=0.711 E(SANI)=11.086 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15996.977 grad(E)=2.934 E(BOND)=428.655 E(ANGL)=375.601 | | E(DIHE)=840.124 E(IMPR)=1138.557 E(VDW )=506.466 E(ELEC)=-19394.358 | | E(HARM)=95.463 E(CDIH)=0.379 E(NOE )=0.829 E(SANI)=11.308 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15998.546 grad(E)=3.402 E(BOND)=440.123 E(ANGL)=375.525 | | E(DIHE)=839.214 E(IMPR)=1137.876 E(VDW )=510.907 E(ELEC)=-19416.657 | | E(HARM)=101.840 E(CDIH)=0.414 E(NOE )=0.858 E(SANI)=11.354 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16056.098 grad(E)=3.417 E(BOND)=465.515 E(ANGL)=375.321 | | E(DIHE)=833.352 E(IMPR)=1134.350 E(VDW )=532.635 E(ELEC)=-19551.918 | | E(HARM)=142.116 E(CDIH)=0.295 E(NOE )=0.530 E(SANI)=11.704 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16056.172 grad(E)=3.298 E(BOND)=463.136 E(ANGL)=375.069 | | E(DIHE)=833.546 E(IMPR)=1134.379 E(VDW )=531.800 E(ELEC)=-19547.208 | | E(HARM)=140.580 E(CDIH)=0.296 E(NOE )=0.540 E(SANI)=11.690 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16112.562 grad(E)=3.170 E(BOND)=439.783 E(ANGL)=364.445 | | E(DIHE)=829.119 E(IMPR)=1137.237 E(VDW )=553.669 E(ELEC)=-19631.579 | | E(HARM)=182.283 E(CDIH)=0.119 E(NOE )=0.308 E(SANI)=12.054 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16112.676 grad(E)=3.316 E(BOND)=440.307 E(ANGL)=364.455 | | E(DIHE)=828.921 E(IMPR)=1137.517 E(VDW )=554.789 E(ELEC)=-19635.578 | | E(HARM)=184.417 E(CDIH)=0.120 E(NOE )=0.299 E(SANI)=12.078 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16138.991 grad(E)=4.708 E(BOND)=398.033 E(ANGL)=367.172 | | E(DIHE)=824.387 E(IMPR)=1146.130 E(VDW )=573.866 E(ELEC)=-19695.493 | | E(HARM)=233.690 E(CDIH)=0.123 E(NOE )=0.255 E(SANI)=12.846 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-16149.483 grad(E)=2.833 E(BOND)=401.813 E(ANGL)=359.391 | | E(DIHE)=825.916 E(IMPR)=1142.698 E(VDW )=566.755 E(ELEC)=-19674.480 | | E(HARM)=215.624 E(CDIH)=0.111 E(NOE )=0.265 E(SANI)=12.423 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-16172.871 grad(E)=2.691 E(BOND)=379.736 E(ANGL)=356.245 | | E(DIHE)=823.469 E(IMPR)=1146.403 E(VDW )=572.440 E(ELEC)=-19703.511 | | E(HARM)=239.300 E(CDIH)=0.140 E(NOE )=0.290 E(SANI)=12.617 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16173.196 grad(E)=2.395 E(BOND)=380.440 E(ANGL)=355.580 | | E(DIHE)=823.720 E(IMPR)=1146.000 E(VDW )=571.793 E(ELEC)=-19700.459 | | E(HARM)=236.734 E(CDIH)=0.136 E(NOE )=0.287 E(SANI)=12.573 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-16196.574 grad(E)=1.764 E(BOND)=369.195 E(ANGL)=349.393 | | E(DIHE)=822.077 E(IMPR)=1146.820 E(VDW )=573.484 E(ELEC)=-19721.735 | | E(HARM)=250.979 E(CDIH)=0.131 E(NOE )=0.321 E(SANI)=12.762 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16200.480 grad(E)=2.415 E(BOND)=369.059 E(ANGL)=348.388 | | E(DIHE)=821.111 E(IMPR)=1147.468 E(VDW )=574.817 E(ELEC)=-19734.731 | | E(HARM)=260.006 E(CDIH)=0.151 E(NOE )=0.347 E(SANI)=12.904 | ------------------------------------------------------------------------------- NBONDS: found 598704 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16226.151 grad(E)=2.535 E(BOND)=371.789 E(ANGL)=337.014 | | E(DIHE)=818.338 E(IMPR)=1149.120 E(VDW )=573.489 E(ELEC)=-19773.357 | | E(HARM)=283.544 E(CDIH)=0.168 E(NOE )=0.433 E(SANI)=13.311 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16226.244 grad(E)=2.390 E(BOND)=370.632 E(ANGL)=337.300 | | E(DIHE)=818.490 E(IMPR)=1148.953 E(VDW )=573.516 E(ELEC)=-19771.163 | | E(HARM)=282.156 E(CDIH)=0.160 E(NOE )=0.427 E(SANI)=13.284 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16251.401 grad(E)=2.353 E(BOND)=382.932 E(ANGL)=329.539 | | E(DIHE)=815.964 E(IMPR)=1153.283 E(VDW )=571.837 E(ELEC)=-19824.407 | | E(HARM)=304.909 E(CDIH)=0.322 E(NOE )=0.542 E(SANI)=13.679 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16251.410 grad(E)=2.395 E(BOND)=383.421 E(ANGL)=329.537 | | E(DIHE)=815.918 E(IMPR)=1153.388 E(VDW )=571.822 E(ELEC)=-19825.407 | | E(HARM)=305.353 E(CDIH)=0.326 E(NOE )=0.545 E(SANI)=13.688 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16265.601 grad(E)=2.779 E(BOND)=407.945 E(ANGL)=327.338 | | E(DIHE)=813.462 E(IMPR)=1158.991 E(VDW )=571.655 E(ELEC)=-19886.599 | | E(HARM)=326.438 E(CDIH)=0.288 E(NOE )=0.705 E(SANI)=14.175 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-16268.933 grad(E)=1.803 E(BOND)=395.812 E(ANGL)=325.641 | | E(DIHE)=814.193 E(IMPR)=1157.135 E(VDW )=571.518 E(ELEC)=-19868.002 | | E(HARM)=319.854 E(CDIH)=0.288 E(NOE )=0.650 E(SANI)=13.978 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-16281.514 grad(E)=1.478 E(BOND)=403.446 E(ANGL)=324.529 | | E(DIHE)=812.747 E(IMPR)=1158.537 E(VDW )=568.778 E(ELEC)=-19891.998 | | E(HARM)=327.432 E(CDIH)=0.225 E(NOE )=0.656 E(SANI)=14.133 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (fbeta = 0) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5833 atoms have been selected out of 5833 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 = $kharm) (not name h* ) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48803 -2.10259 0.77139 velocity [A/ps] : -0.02185 -0.00426 -0.00199 ang. mom. [amu A/ps] : -7319.62872-159141.21079 -22627.75172 kin. ener. [Kcal/mol] : 0.34833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48803 -2.10259 0.77139 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)=-14883.678 E(kin)=1725.269 temperature=99.228 | | Etotal =-16608.947 grad(E)=1.528 E(BOND)=403.446 E(ANGL)=324.529 | | E(DIHE)=812.747 E(IMPR)=1158.537 E(VDW )=568.778 E(ELEC)=-19891.998 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=0.656 E(SANI)=14.133 | ------------------------------------------------------------------------------- NBONDS: found 599570 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13513.190 E(kin)=1620.501 temperature=93.202 | | Etotal =-15133.691 grad(E)=15.104 E(BOND)=742.974 E(ANGL)=686.957 | | E(DIHE)=801.073 E(IMPR)=1178.646 E(VDW )=510.402 E(ELEC)=-19606.830 | | E(HARM)=536.971 E(CDIH)=0.473 E(NOE )=0.752 E(SANI)=14.891 | ------------------------------------------------------------------------------- NBONDS: found 600102 intra-atom interactions NBONDS: found 600199 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13573.008 E(kin)=1802.739 temperature=103.684 | | Etotal =-15375.747 grad(E)=14.815 E(BOND)=756.644 E(ANGL)=698.031 | | E(DIHE)=776.612 E(IMPR)=1160.421 E(VDW )=606.495 E(ELEC)=-19871.893 | | E(HARM)=480.415 E(CDIH)=0.227 E(NOE )=2.179 E(SANI)=15.121 | ------------------------------------------------------------------------------- NBONDS: found 600031 intra-atom interactions NBONDS: found 599683 intra-atom interactions NBONDS: found 599421 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13656.127 E(kin)=1879.941 temperature=108.124 | | Etotal =-15536.068 grad(E)=12.184 E(BOND)=646.293 E(ANGL)=607.081 | | E(DIHE)=789.028 E(IMPR)=1152.321 E(VDW )=549.144 E(ELEC)=-19807.735 | | E(HARM)=508.466 E(CDIH)=0.209 E(NOE )=1.640 E(SANI)=17.486 | ------------------------------------------------------------------------------- NBONDS: found 599401 intra-atom interactions NBONDS: found 599721 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13631.313 E(kin)=1752.921 temperature=100.818 | | Etotal =-15384.234 grad(E)=14.102 E(BOND)=744.219 E(ANGL)=650.492 | | E(DIHE)=794.377 E(IMPR)=1172.442 E(VDW )=600.654 E(ELEC)=-19866.047 | | E(HARM)=503.359 E(CDIH)=0.261 E(NOE )=1.258 E(SANI)=14.752 | ------------------------------------------------------------------------------- NBONDS: found 599921 intra-atom interactions NBONDS: found 599637 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13682.056 E(kin)=1739.166 temperature=100.027 | | Etotal =-15421.222 grad(E)=13.982 E(BOND)=748.838 E(ANGL)=669.404 | | E(DIHE)=788.884 E(IMPR)=1173.201 E(VDW )=562.406 E(ELEC)=-19887.583 | | E(HARM)=507.813 E(CDIH)=0.310 E(NOE )=1.601 E(SANI)=13.904 | ------------------------------------------------------------------------------- NBONDS: found 599553 intra-atom interactions NBONDS: found 599491 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13711.950 E(kin)=1808.473 temperature=104.013 | | Etotal =-15520.423 grad(E)=13.672 E(BOND)=687.518 E(ANGL)=637.138 | | E(DIHE)=785.427 E(IMPR)=1171.214 E(VDW )=553.410 E(ELEC)=-19891.063 | | E(HARM)=519.053 E(CDIH)=0.303 E(NOE )=1.554 E(SANI)=15.023 | ------------------------------------------------------------------------------- NBONDS: found 599438 intra-atom interactions NBONDS: found 599900 intra-atom interactions NBONDS: found 600076 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13716.660 E(kin)=1754.119 temperature=100.887 | | Etotal =-15470.779 grad(E)=13.315 E(BOND)=715.878 E(ANGL)=627.244 | | E(DIHE)=788.034 E(IMPR)=1168.231 E(VDW )=593.705 E(ELEC)=-19890.109 | | E(HARM)=509.160 E(CDIH)=0.253 E(NOE )=0.968 E(SANI)=15.858 | ------------------------------------------------------------------------------- NBONDS: found 600084 intra-atom interactions NBONDS: found 599735 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13707.530 E(kin)=1730.458 temperature=99.526 | | Etotal =-15437.987 grad(E)=13.833 E(BOND)=739.180 E(ANGL)=649.592 | | E(DIHE)=793.523 E(IMPR)=1172.395 E(VDW )=581.779 E(ELEC)=-19921.401 | | E(HARM)=528.411 E(CDIH)=0.486 E(NOE )=0.853 E(SANI)=17.195 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48873 -2.09793 0.76791 velocity [A/ps] : 0.02589 0.00441 -0.00011 ang. mom. [amu A/ps] : -56871.92347 184061.25352 71928.26473 kin. ener. [Kcal/mol] : 0.48089 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 $CRITICAL set to 0.995264 (real) CNSsolve> if ($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: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 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 = $kharm) (not name h* ) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48873 -2.09793 0.76791 velocity [A/ps] : 0.02852 -0.00325 -0.02263 ang. mom. [amu A/ps] : 81378.47345 122335.42948-188150.59742 kin. ener. [Kcal/mol] : 0.93126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48873 -2.09793 0.76791 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)=-12526.911 E(kin)=3439.487 temperature=197.820 | | Etotal =-15966.398 grad(E)=13.557 E(BOND)=739.180 E(ANGL)=649.592 | | E(DIHE)=793.523 E(IMPR)=1172.395 E(VDW )=581.779 E(ELEC)=-19921.401 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=0.853 E(SANI)=17.195 | ------------------------------------------------------------------------------- NBONDS: found 600290 intra-atom interactions NBONDS: found 600581 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10446.062 E(kin)=3261.745 temperature=187.598 | | Etotal =-13707.807 grad(E)=22.983 E(BOND)=1220.569 E(ANGL)=1131.782 | | E(DIHE)=784.607 E(IMPR)=1196.507 E(VDW )=556.961 E(ELEC)=-19658.852 | | E(HARM)=1039.544 E(CDIH)=0.204 E(NOE )=2.713 E(SANI)=18.158 | ------------------------------------------------------------------------------- NBONDS: found 600637 intra-atom interactions NBONDS: found 600497 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10306.928 E(kin)=3557.977 temperature=204.635 | | Etotal =-13864.905 grad(E)=22.016 E(BOND)=1281.731 E(ANGL)=1088.423 | | E(DIHE)=776.555 E(IMPR)=1191.880 E(VDW )=633.876 E(ELEC)=-19747.436 | | E(HARM)=890.786 E(CDIH)=0.294 E(NOE )=2.355 E(SANI)=16.630 | ------------------------------------------------------------------------------- NBONDS: found 600016 intra-atom interactions NBONDS: found 599709 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10358.271 E(kin)=3595.546 temperature=206.796 | | Etotal =-13953.817 grad(E)=21.291 E(BOND)=1206.496 E(ANGL)=1006.820 | | E(DIHE)=790.421 E(IMPR)=1188.773 E(VDW )=568.972 E(ELEC)=-19644.713 | | E(HARM)=911.457 E(CDIH)=1.352 E(NOE )=1.963 E(SANI)=14.642 | ------------------------------------------------------------------------------- NBONDS: found 599699 intra-atom interactions NBONDS: found 600020 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10306.639 E(kin)=3448.004 temperature=198.310 | | Etotal =-13754.642 grad(E)=22.520 E(BOND)=1315.359 E(ANGL)=1082.912 | | E(DIHE)=789.762 E(IMPR)=1185.640 E(VDW )=602.843 E(ELEC)=-19663.767 | | E(HARM)=912.742 E(CDIH)=2.325 E(NOE )=0.958 E(SANI)=16.583 | ------------------------------------------------------------------------------- NBONDS: found 600291 intra-atom interactions NBONDS: found 600235 intra-atom interactions NBONDS: found 600309 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10387.730 E(kin)=3491.110 temperature=200.789 | | Etotal =-13878.840 grad(E)=21.909 E(BOND)=1288.125 E(ANGL)=1034.418 | | E(DIHE)=785.460 E(IMPR)=1184.503 E(VDW )=629.182 E(ELEC)=-19723.266 | | E(HARM)=900.849 E(CDIH)=0.948 E(NOE )=0.997 E(SANI)=19.943 | ------------------------------------------------------------------------------- NBONDS: found 600254 intra-atom interactions NBONDS: found 600402 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10337.791 E(kin)=3578.771 temperature=205.831 | | Etotal =-13916.562 grad(E)=21.740 E(BOND)=1217.630 E(ANGL)=1060.221 | | E(DIHE)=783.198 E(IMPR)=1197.612 E(VDW )=621.816 E(ELEC)=-19742.509 | | E(HARM)=928.048 E(CDIH)=0.171 E(NOE )=1.114 E(SANI)=16.138 | ------------------------------------------------------------------------------- NBONDS: found 600304 intra-atom interactions NBONDS: found 600418 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10374.868 E(kin)=3482.081 temperature=200.270 | | Etotal =-13856.949 grad(E)=21.917 E(BOND)=1257.082 E(ANGL)=1040.782 | | E(DIHE)=785.862 E(IMPR)=1187.070 E(VDW )=610.367 E(ELEC)=-19725.903 | | E(HARM)=967.669 E(CDIH)=0.923 E(NOE )=1.869 E(SANI)=17.330 | ------------------------------------------------------------------------------- NBONDS: found 600591 intra-atom interactions NBONDS: found 600387 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10411.682 E(kin)=3567.339 temperature=205.174 | | Etotal =-13979.021 grad(E)=21.122 E(BOND)=1200.850 E(ANGL)=1022.100 | | E(DIHE)=795.826 E(IMPR)=1185.679 E(VDW )=655.112 E(ELEC)=-19740.699 | | E(HARM)=880.947 E(CDIH)=1.212 E(NOE )=2.412 E(SANI)=17.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.49376 -2.09755 0.76811 velocity [A/ps] : -0.01397 0.00089 -0.03725 ang. mom. [amu A/ps] :-146745.31788 -28861.33098 106363.80566 kin. ener. [Kcal/mol] : 1.10404 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 $CRITICAL set to 1.02587 (real) CNSsolve> if ($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: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 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 = $kharm) (not name h* ) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.49376 -2.09755 0.76811 velocity [A/ps] : -0.00866 0.05309 0.01607 ang. mom. [amu A/ps] :-129696.65344-144581.38794-467531.06090 kin. ener. [Kcal/mol] : 2.19681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.49376 -2.09755 0.76811 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)=-9692.853 E(kin)=5167.115 temperature=297.184 | | Etotal =-14859.968 grad(E)=20.709 E(BOND)=1200.850 E(ANGL)=1022.100 | | E(DIHE)=795.826 E(IMPR)=1185.679 E(VDW )=655.112 E(ELEC)=-19740.699 | | E(HARM)=0.000 E(CDIH)=1.212 E(NOE )=2.412 E(SANI)=17.540 | ------------------------------------------------------------------------------- NBONDS: found 600339 intra-atom interactions NBONDS: found 600565 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7071.840 E(kin)=5064.652 temperature=291.291 | | Etotal =-12136.491 grad(E)=28.868 E(BOND)=1718.658 E(ANGL)=1557.941 | | E(DIHE)=796.217 E(IMPR)=1197.874 E(VDW )=547.255 E(ELEC)=-19348.128 | | E(HARM)=1369.725 E(CDIH)=0.758 E(NOE )=3.742 E(SANI)=19.468 | ------------------------------------------------------------------------------- NBONDS: found 600906 intra-atom interactions NBONDS: found 601317 intra-atom interactions NBONDS: found 601123 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-6901.383 E(kin)=5386.928 temperature=309.826 | | Etotal =-12288.310 grad(E)=27.574 E(BOND)=1848.511 E(ANGL)=1477.168 | | E(DIHE)=777.108 E(IMPR)=1202.843 E(VDW )=724.234 E(ELEC)=-19585.310 | | E(HARM)=1246.234 E(CDIH)=0.759 E(NOE )=2.564 E(SANI)=17.580 | ------------------------------------------------------------------------------- NBONDS: found 600675 intra-atom interactions NBONDS: found 600362 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-6950.696 E(kin)=5336.790 temperature=306.943 | | Etotal =-12287.486 grad(E)=27.676 E(BOND)=1807.119 E(ANGL)=1452.942 | | E(DIHE)=781.356 E(IMPR)=1190.277 E(VDW )=658.451 E(ELEC)=-19432.605 | | E(HARM)=1229.261 E(CDIH)=1.448 E(NOE )=3.236 E(SANI)=21.029 | ------------------------------------------------------------------------------- NBONDS: found 600255 intra-atom interactions NBONDS: found 600474 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-6880.099 E(kin)=5227.970 temperature=300.684 | | Etotal =-12108.069 grad(E)=28.142 E(BOND)=1844.070 E(ANGL)=1481.707 | | E(DIHE)=802.896 E(IMPR)=1203.412 E(VDW )=612.014 E(ELEC)=-19340.728 | | E(HARM)=1263.585 E(CDIH)=2.073 E(NOE )=2.226 E(SANI)=20.676 | ------------------------------------------------------------------------------- NBONDS: found 600911 intra-atom interactions NBONDS: found 600961 intra-atom interactions NBONDS: found 601159 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-6913.705 E(kin)=5251.407 temperature=302.032 | | Etotal =-12165.111 grad(E)=28.352 E(BOND)=1879.625 E(ANGL)=1497.441 | | E(DIHE)=800.180 E(IMPR)=1193.746 E(VDW )=668.871 E(ELEC)=-19441.000 | | E(HARM)=1217.793 E(CDIH)=0.911 E(NOE )=2.649 E(SANI)=14.673 | ------------------------------------------------------------------------------- NBONDS: found 600865 intra-atom interactions NBONDS: found 600611 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-6966.838 E(kin)=5300.679 temperature=304.866 | | Etotal =-12267.517 grad(E)=27.893 E(BOND)=1794.643 E(ANGL)=1460.999 | | E(DIHE)=796.401 E(IMPR)=1195.241 E(VDW )=617.844 E(ELEC)=-19415.462 | | E(HARM)=1261.819 E(CDIH)=2.668 E(NOE )=3.285 E(SANI)=15.045 | ------------------------------------------------------------------------------- NBONDS: found 600756 intra-atom interactions NBONDS: found 601081 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-6941.135 E(kin)=5280.800 temperature=303.722 | | Etotal =-12221.935 grad(E)=28.357 E(BOND)=1795.305 E(ANGL)=1499.440 | | E(DIHE)=787.022 E(IMPR)=1198.481 E(VDW )=669.844 E(ELEC)=-19461.745 | | E(HARM)=1264.559 E(CDIH)=1.390 E(NOE )=2.444 E(SANI)=21.323 | ------------------------------------------------------------------------------- NBONDS: found 601138 intra-atom interactions NBONDS: found 601288 intra-atom interactions NBONDS: found 601104 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-6965.447 E(kin)=5399.542 temperature=310.552 | | Etotal =-12364.989 grad(E)=27.304 E(BOND)=1788.946 E(ANGL)=1419.479 | | E(DIHE)=807.842 E(IMPR)=1201.264 E(VDW )=684.505 E(ELEC)=-19503.131 | | E(HARM)=1208.822 E(CDIH)=2.581 E(NOE )=4.025 E(SANI)=20.677 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48992 -2.09788 0.77230 velocity [A/ps] : 0.00381 0.01175 -0.04913 ang. mom. [amu A/ps] : 111799.86792 310912.74257 -68806.72494 kin. ener. [Kcal/mol] : 1.78885 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 $CRITICAL set to 1.03517 (real) CNSsolve> if ($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: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 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 = $kharm) (not name h* ) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48992 -2.09788 0.77230 velocity [A/ps] : 0.03298 0.00928 -0.01589 ang. mom. [amu A/ps] :-347855.05148 251426.14039 90400.19783 kin. ener. [Kcal/mol] : 0.99426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48992 -2.09788 0.77230 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)=-6640.479 E(kin)=6933.332 temperature=398.767 | | Etotal =-13573.811 grad(E)=26.897 E(BOND)=1788.946 E(ANGL)=1419.479 | | E(DIHE)=807.842 E(IMPR)=1201.264 E(VDW )=684.505 E(ELEC)=-19503.131 | | E(HARM)=0.000 E(CDIH)=2.581 E(NOE )=4.025 E(SANI)=20.677 | ------------------------------------------------------------------------------- NBONDS: found 600622 intra-atom interactions NBONDS: found 601032 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3653.836 E(kin)=6732.162 temperature=387.197 | | Etotal =-10385.998 grad(E)=34.225 E(BOND)=2308.762 E(ANGL)=1939.648 | | E(DIHE)=806.732 E(IMPR)=1219.821 E(VDW )=609.182 E(ELEC)=-19079.709 | | E(HARM)=1783.176 E(CDIH)=2.461 E(NOE )=3.248 E(SANI)=20.680 | ------------------------------------------------------------------------------- NBONDS: found 601504 intra-atom interactions NBONDS: found 601640 intra-atom interactions NBONDS: found 601207 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3427.152 E(kin)=7089.808 temperature=407.767 | | Etotal =-10516.960 grad(E)=32.902 E(BOND)=2455.990 E(ANGL)=1933.157 | | E(DIHE)=795.810 E(IMPR)=1220.751 E(VDW )=683.130 E(ELEC)=-19187.220 | | E(HARM)=1558.153 E(CDIH)=3.920 E(NOE )=3.412 E(SANI)=15.937 | ------------------------------------------------------------------------------- NBONDS: found 600998 intra-atom interactions NBONDS: found 601045 intra-atom interactions NBONDS: found 601076 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3565.856 E(kin)=7070.073 temperature=406.632 | | Etotal =-10635.929 grad(E)=32.890 E(BOND)=2412.334 E(ANGL)=1836.450 | | E(DIHE)=809.264 E(IMPR)=1218.473 E(VDW )=667.001 E(ELEC)=-19146.902 | | E(HARM)=1541.586 E(CDIH)=3.426 E(NOE )=1.815 E(SANI)=20.623 | ------------------------------------------------------------------------------- NBONDS: found 600982 intra-atom interactions NBONDS: found 601189 intra-atom interactions NBONDS: found 601479 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3494.197 E(kin)=6969.120 temperature=400.825 | | Etotal =-10463.318 grad(E)=33.653 E(BOND)=2398.613 E(ANGL)=1896.735 | | E(DIHE)=804.869 E(IMPR)=1236.773 E(VDW )=664.150 E(ELEC)=-19119.242 | | E(HARM)=1632.029 E(CDIH)=1.797 E(NOE )=2.156 E(SANI)=18.802 | ------------------------------------------------------------------------------- NBONDS: found 601910 intra-atom interactions NBONDS: found 601829 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3414.177 E(kin)=7057.813 temperature=405.926 | | Etotal =-10471.990 grad(E)=33.484 E(BOND)=2470.427 E(ANGL)=1908.078 | | E(DIHE)=807.106 E(IMPR)=1226.614 E(VDW )=683.255 E(ELEC)=-19200.489 | | E(HARM)=1611.946 E(CDIH)=1.275 E(NOE )=2.468 E(SANI)=17.328 | ------------------------------------------------------------------------------- NBONDS: found 601739 intra-atom interactions NBONDS: found 601507 intra-atom interactions NBONDS: found 601470 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3598.695 E(kin)=7021.246 temperature=403.823 | | Etotal =-10619.941 grad(E)=32.380 E(BOND)=2331.307 E(ANGL)=1881.123 | | E(DIHE)=800.612 E(IMPR)=1221.670 E(VDW )=709.124 E(ELEC)=-19205.357 | | E(HARM)=1616.022 E(CDIH)=4.568 E(NOE )=1.536 E(SANI)=19.454 | ------------------------------------------------------------------------------- NBONDS: found 601556 intra-atom interactions NBONDS: found 601267 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3541.007 E(kin)=6962.742 temperature=400.458 | | Etotal =-10503.749 grad(E)=33.619 E(BOND)=2394.357 E(ANGL)=1916.824 | | E(DIHE)=800.943 E(IMPR)=1209.934 E(VDW )=703.867 E(ELEC)=-19215.540 | | E(HARM)=1658.151 E(CDIH)=2.991 E(NOE )=3.063 E(SANI)=21.662 | ------------------------------------------------------------------------------- NBONDS: found 601115 intra-atom interactions NBONDS: found 601293 intra-atom interactions NBONDS: found 601532 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3557.981 E(kin)=7096.458 temperature=408.149 | | Etotal =-10654.438 grad(E)=32.624 E(BOND)=2389.271 E(ANGL)=1873.333 | | E(DIHE)=797.240 E(IMPR)=1203.305 E(VDW )=705.741 E(ELEC)=-19265.659 | | E(HARM)=1616.201 E(CDIH)=3.638 E(NOE )=1.736 E(SANI)=20.757 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48687 -2.10037 0.77074 velocity [A/ps] : -0.02951 -0.00555 -0.02601 ang. mom. [amu A/ps] : 3278.62378 208518.43854 89963.97447 kin. ener. [Kcal/mol] : 1.10000 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 $CRITICAL set to 1.02037 (real) CNSsolve> if ($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: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 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 = $kharm) (not name h* ) SELRPN: 2313 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48687 -2.10037 0.77074 velocity [A/ps] : 0.04022 0.02212 -0.05430 ang. mom. [amu A/ps] : 763607.02925-795488.71752-383572.99581 kin. ener. [Kcal/mol] : 3.52421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48687 -2.10037 0.77074 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)=-3560.631 E(kin)=8710.008 temperature=500.952 | | Etotal =-12270.639 grad(E)=32.132 E(BOND)=2389.271 E(ANGL)=1873.333 | | E(DIHE)=797.240 E(IMPR)=1203.305 E(VDW )=705.741 E(ELEC)=-19265.659 | | E(HARM)=0.000 E(CDIH)=3.638 E(NOE )=1.736 E(SANI)=20.757 | ------------------------------------------------------------------------------- NBONDS: found 601760 intra-atom interactions NBONDS: found 601883 intra-atom interactions NBONDS: found 602164 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-126.577 E(kin)=8378.577 temperature=481.889 | | Etotal =-8505.155 grad(E)=39.436 E(BOND)=2885.556 E(ANGL)=2453.131 | | E(DIHE)=810.195 E(IMPR)=1200.825 E(VDW )=595.726 E(ELEC)=-18695.782 | | E(HARM)=2219.658 E(CDIH)=1.485 E(NOE )=4.073 E(SANI)=19.980 | ------------------------------------------------------------------------------- NBONDS: found 602186 intra-atom interactions NBONDS: found 602189 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-19.766 E(kin)=8752.777 temperature=503.411 | | Etotal =-8772.543 grad(E)=37.565 E(BOND)=3151.910 E(ANGL)=2299.179 | | E(DIHE)=807.628 E(IMPR)=1229.678 E(VDW )=708.687 E(ELEC)=-18916.767 | | E(HARM)=1912.939 E(CDIH)=5.481 E(NOE )=7.778 E(SANI)=20.944 | ------------------------------------------------------------------------------- NBONDS: found 601901 intra-atom interactions NBONDS: found 601871 intra-atom interactions NBONDS: found 601789 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-48.556 E(kin)=8745.770 temperature=503.008 | | Etotal =-8794.326 grad(E)=37.996 E(BOND)=3112.247 E(ANGL)=2360.447 | | E(DIHE)=801.482 E(IMPR)=1226.404 E(VDW )=718.724 E(ELEC)=-18927.003 | | E(HARM)=1881.507 E(CDIH)=2.803 E(NOE )=5.240 E(SANI)=23.822 | ------------------------------------------------------------------------------- NBONDS: found 601726 intra-atom interactions NBONDS: found 601500 intra-atom interactions NBONDS: found 601505 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-36.277 E(kin)=8756.030 temperature=503.598 | | Etotal =-8792.307 grad(E)=38.306 E(BOND)=3033.537 E(ANGL)=2392.025 | | E(DIHE)=807.950 E(IMPR)=1237.312 E(VDW )=662.680 E(ELEC)=-18900.148 | | E(HARM)=1944.659 E(CDIH)=1.510 E(NOE )=5.477 E(SANI)=22.692 | ------------------------------------------------------------------------------- NBONDS: found 601744 intra-atom interactions NBONDS: found 601947 intra-atom interactions NBONDS: found 601946 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=22.502 E(kin)=8701.849 temperature=500.482 | | Etotal =-8679.347 grad(E)=38.257 E(BOND)=3124.245 E(ANGL)=2382.312 | | E(DIHE)=804.332 E(IMPR)=1207.902 E(VDW )=659.337 E(ELEC)=-18858.185 | | E(HARM)=1970.218 E(CDIH)=2.045 E(NOE )=6.840 E(SANI)=21.607 | ------------------------------------------------------------------------------- NBONDS: found 601857 intra-atom interactions NBONDS: found 602077 intra-atom interactions NBONDS: found 602040 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-87.820 E(kin)=8713.137 temperature=501.131 | | Etotal =-8800.957 grad(E)=37.758 E(BOND)=3027.739 E(ANGL)=2329.083 | | E(DIHE)=807.214 E(IMPR)=1224.561 E(VDW )=707.658 E(ELEC)=-18857.183 | | E(HARM)=1928.836 E(CDIH)=3.938 E(NOE )=5.258 E(SANI)=21.938 | ------------------------------------------------------------------------------- NBONDS: found 602224 intra-atom interactions NBONDS: found 602180 intra-atom interactions NBONDS: found 602073 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-11.435 E(kin)=8735.291 temperature=502.406 | | Etotal =-8746.726 grad(E)=38.216 E(BOND)=2961.660 E(ANGL)=2416.692 | | E(DIHE)=805.569 E(IMPR)=1212.859 E(VDW )=690.649 E(ELEC)=-18820.906 | | E(HARM)=1956.978 E(CDIH)=2.720 E(NOE )=3.426 E(SANI)=23.627 | ------------------------------------------------------------------------------- NBONDS: found 601819 intra-atom interactions NBONDS: found 601729 intra-atom interactions NBONDS: found 601546 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=21.891 E(kin)=8805.435 temperature=506.440 | | Etotal =-8783.544 grad(E)=37.710 E(BOND)=2982.107 E(ANGL)=2353.800 | | E(DIHE)=810.617 E(IMPR)=1232.631 E(VDW )=720.670 E(ELEC)=-18872.007 | | E(HARM)=1959.970 E(CDIH)=1.643 E(NOE )=2.009 E(SANI)=25.016 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.02325 0.02088 0.03646 ang. mom. [amu A/ps] :-110420.09026 117284.61592 319269.60023 kin. ener. [Kcal/mol] : 1.60717 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 $CRITICAL set to 1.01288 (real) CNSsolve> if ($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: 5833 atoms have been selected out of 5833 CNSsolve> do (refy=y) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (refz=z) (all) SELRPN: 5833 atoms have been selected out of 5833 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.01055 0.05373 -0.04465 ang. mom. [amu A/ps] : 19947.16219-254593.43946-355038.36952 kin. ener. [Kcal/mol] : 3.47946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 10603 exclusions and 5857 interactions(1-4) NBONDS: found 601708 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1292.529 E(kin)=8640.368 temperature=496.946 | | Etotal =-9932.897 grad(E)=37.243 E(BOND)=2982.107 E(ANGL)=2353.800 | | E(DIHE)=1621.234 E(IMPR)=1232.631 E(VDW )=720.670 E(ELEC)=-18872.007 | | E(HARM)=0.000 E(CDIH)=1.643 E(NOE )=2.009 E(SANI)=25.016 | ------------------------------------------------------------------------------- NBONDS: found 602055 intra-atom interactions NBONDS: found 602540 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1005.830 E(kin)=8829.120 temperature=507.802 | | Etotal =-9834.950 grad(E)=37.293 E(BOND)=2771.852 E(ANGL)=2487.259 | | E(DIHE)=1537.121 E(IMPR)=1240.841 E(VDW )=697.788 E(ELEC)=-18601.423 | | E(HARM)=0.000 E(CDIH)=3.129 E(NOE )=1.847 E(SANI)=26.636 | ------------------------------------------------------------------------------- NBONDS: found 603383 intra-atom interactions NBONDS: found 604110 intra-atom interactions NBONDS: found 604945 intra-atom interactions NBONDS: found 605775 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1321.256 E(kin)=8826.184 temperature=507.633 | | Etotal =-10147.440 grad(E)=35.630 E(BOND)=2899.568 E(ANGL)=2251.297 | | E(DIHE)=1542.953 E(IMPR)=1252.629 E(VDW )=431.835 E(ELEC)=-18567.268 | | E(HARM)=0.000 E(CDIH)=7.216 E(NOE )=13.127 E(SANI)=21.203 | ------------------------------------------------------------------------------- NBONDS: found 606721 intra-atom interactions NBONDS: found 608169 intra-atom interactions NBONDS: found 609521 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1593.531 E(kin)=8611.876 temperature=495.308 | | Etotal =-10205.408 grad(E)=37.442 E(BOND)=3011.354 E(ANGL)=2398.712 | | E(DIHE)=1525.667 E(IMPR)=1249.802 E(VDW )=439.214 E(ELEC)=-18867.325 | | E(HARM)=0.000 E(CDIH)=4.952 E(NOE )=10.242 E(SANI)=21.975 | ------------------------------------------------------------------------------- NBONDS: found 610897 intra-atom interactions NBONDS: found 612664 intra-atom interactions NBONDS: found 614020 intra-atom interactions NBONDS: found 615860 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1971.869 E(kin)=8833.024 temperature=508.027 | | Etotal =-10804.892 grad(E)=36.102 E(BOND)=2810.565 E(ANGL)=2385.221 | | E(DIHE)=1501.062 E(IMPR)=1264.364 E(VDW )=482.608 E(ELEC)=-19289.445 | | E(HARM)=0.000 E(CDIH)=5.146 E(NOE )=15.527 E(SANI)=20.060 | ------------------------------------------------------------------------------- NBONDS: found 617922 intra-atom interactions NBONDS: found 620151 intra-atom interactions NBONDS: found 622343 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2370.434 E(kin)=8745.062 temperature=502.968 | | Etotal =-11115.496 grad(E)=35.492 E(BOND)=2755.857 E(ANGL)=2352.769 | | E(DIHE)=1493.937 E(IMPR)=1275.819 E(VDW )=607.088 E(ELEC)=-19651.743 | | E(HARM)=0.000 E(CDIH)=4.626 E(NOE )=20.553 E(SANI)=25.598 | ------------------------------------------------------------------------------- NBONDS: found 624935 intra-atom interactions NBONDS: found 627643 intra-atom interactions NBONDS: found 630255 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2608.942 E(kin)=8598.225 temperature=494.522 | | Etotal =-11207.167 grad(E)=35.827 E(BOND)=2822.635 E(ANGL)=2310.015 | | E(DIHE)=1473.019 E(IMPR)=1299.228 E(VDW )=726.366 E(ELEC)=-19893.226 | | E(HARM)=0.000 E(CDIH)=6.251 E(NOE )=27.681 E(SANI)=20.864 | ------------------------------------------------------------------------------- NBONDS: found 632490 intra-atom interactions NBONDS: found 634551 intra-atom interactions NBONDS: found 637036 intra-atom interactions NBONDS: found 639158 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2742.192 E(kin)=8748.104 temperature=503.143 | | Etotal =-11490.295 grad(E)=35.579 E(BOND)=2670.793 E(ANGL)=2330.552 | | E(DIHE)=1471.919 E(IMPR)=1263.843 E(VDW )=551.343 E(ELEC)=-19828.586 | | E(HARM)=0.000 E(CDIH)=4.745 E(NOE )=23.825 E(SANI)=21.271 | ------------------------------------------------------------------------------- NBONDS: found 641802 intra-atom interactions NBONDS: found 644808 intra-atom interactions NBONDS: found 647577 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2977.631 E(kin)=8785.002 temperature=505.265 | | Etotal =-11762.633 grad(E)=34.847 E(BOND)=2644.226 E(ANGL)=2246.492 | | E(DIHE)=1459.303 E(IMPR)=1282.714 E(VDW )=609.107 E(ELEC)=-20059.407 | | E(HARM)=0.000 E(CDIH)=5.689 E(NOE )=23.212 E(SANI)=26.031 | ------------------------------------------------------------------------------- NBONDS: found 650209 intra-atom interactions NBONDS: found 652825 intra-atom interactions NBONDS: found 655329 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-3073.907 E(kin)=8655.640 temperature=497.825 | | Etotal =-11729.547 grad(E)=34.910 E(BOND)=2745.298 E(ANGL)=2361.666 | | E(DIHE)=1468.474 E(IMPR)=1289.760 E(VDW )=677.568 E(ELEC)=-20320.105 | | E(HARM)=0.000 E(CDIH)=6.161 E(NOE )=22.055 E(SANI)=19.575 | ------------------------------------------------------------------------------- NBONDS: found 658607 intra-atom interactions NBONDS: found 661455 intra-atom interactions NBONDS: found 663883 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3189.945 E(kin)=8700.779 temperature=500.421 | | Etotal =-11890.724 grad(E)=34.525 E(BOND)=2701.637 E(ANGL)=2318.662 | | E(DIHE)=1468.249 E(IMPR)=1291.111 E(VDW )=585.419 E(ELEC)=-20303.436 | | E(HARM)=0.000 E(CDIH)=10.952 E(NOE )=15.967 E(SANI)=20.714 | ------------------------------------------------------------------------------- NBONDS: found 666716 intra-atom interactions NBONDS: found 669226 intra-atom interactions NBONDS: found 671932 intra-atom interactions NBONDS: found 674525 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3284.731 E(kin)=8641.162 temperature=496.992 | | Etotal =-11925.893 grad(E)=35.129 E(BOND)=2719.132 E(ANGL)=2288.566 | | E(DIHE)=1485.048 E(IMPR)=1266.683 E(VDW )=697.643 E(ELEC)=-20438.260 | | E(HARM)=0.000 E(CDIH)=8.240 E(NOE )=25.466 E(SANI)=21.589 | ------------------------------------------------------------------------------- NBONDS: found 677196 intra-atom interactions NBONDS: found 679507 intra-atom interactions NBONDS: found 682166 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3393.491 E(kin)=8707.201 temperature=500.790 | | Etotal =-12100.692 grad(E)=34.555 E(BOND)=2690.600 E(ANGL)=2283.354 | | E(DIHE)=1486.017 E(IMPR)=1264.583 E(VDW )=529.574 E(ELEC)=-20405.765 | | E(HARM)=0.000 E(CDIH)=3.113 E(NOE )=28.878 E(SANI)=18.956 | ------------------------------------------------------------------------------- NBONDS: found 685117 intra-atom interactions NBONDS: found 687985 intra-atom interactions NBONDS: found 690676 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3483.432 E(kin)=8754.315 temperature=503.500 | | Etotal =-12237.747 grad(E)=34.668 E(BOND)=2558.558 E(ANGL)=2309.726 | | E(DIHE)=1474.319 E(IMPR)=1269.966 E(VDW )=443.475 E(ELEC)=-20343.572 | | E(HARM)=0.000 E(CDIH)=4.772 E(NOE )=26.684 E(SANI)=18.323 | ------------------------------------------------------------------------------- NBONDS: found 692895 intra-atom interactions NBONDS: found 695299 intra-atom interactions NBONDS: found 698419 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3491.180 E(kin)=8750.149 temperature=503.260 | | Etotal =-12241.328 grad(E)=34.387 E(BOND)=2532.232 E(ANGL)=2300.065 | | E(DIHE)=1457.949 E(IMPR)=1261.656 E(VDW )=466.861 E(ELEC)=-20310.537 | | E(HARM)=0.000 E(CDIH)=5.245 E(NOE )=21.992 E(SANI)=23.209 | ------------------------------------------------------------------------------- NBONDS: found 701823 intra-atom interactions NBONDS: found 704719 intra-atom interactions NBONDS: found 707896 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3613.087 E(kin)=8739.252 temperature=502.634 | | Etotal =-12352.340 grad(E)=34.462 E(BOND)=2692.617 E(ANGL)=2184.369 | | E(DIHE)=1457.732 E(IMPR)=1266.993 E(VDW )=589.472 E(ELEC)=-20598.083 | | E(HARM)=0.000 E(CDIH)=2.787 E(NOE )=28.425 E(SANI)=23.348 | ------------------------------------------------------------------------------- NBONDS: found 710459 intra-atom interactions NBONDS: found 713131 intra-atom interactions NBONDS: found 715432 intra-atom interactions NBONDS: found 717940 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3715.466 E(kin)=8672.518 temperature=498.795 | | Etotal =-12387.983 grad(E)=34.593 E(BOND)=2677.436 E(ANGL)=2256.411 | | E(DIHE)=1456.754 E(IMPR)=1272.943 E(VDW )=514.403 E(ELEC)=-20615.579 | | E(HARM)=0.000 E(CDIH)=7.964 E(NOE )=18.508 E(SANI)=23.178 | ------------------------------------------------------------------------------- NBONDS: found 720540 intra-atom interactions NBONDS: found 722760 intra-atom interactions NBONDS: found 724966 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3763.171 E(kin)=8755.967 temperature=503.595 | | Etotal =-12519.137 grad(E)=34.240 E(BOND)=2575.567 E(ANGL)=2289.893 | | E(DIHE)=1457.754 E(IMPR)=1258.271 E(VDW )=441.007 E(ELEC)=-20602.118 | | E(HARM)=0.000 E(CDIH)=12.355 E(NOE )=22.068 E(SANI)=26.066 | ------------------------------------------------------------------------------- NBONDS: found 727439 intra-atom interactions NBONDS: found 729733 intra-atom interactions NBONDS: found 731978 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3836.098 E(kin)=8675.385 temperature=498.960 | | Etotal =-12511.483 grad(E)=34.186 E(BOND)=2576.983 E(ANGL)=2255.513 | | E(DIHE)=1431.086 E(IMPR)=1243.684 E(VDW )=484.496 E(ELEC)=-20544.913 | | E(HARM)=0.000 E(CDIH)=7.439 E(NOE )=14.454 E(SANI)=19.775 | ------------------------------------------------------------------------------- NBONDS: found 734031 intra-atom interactions NBONDS: found 736364 intra-atom interactions NBONDS: found 738901 intra-atom interactions NBONDS: found 740813 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3821.516 E(kin)=8648.584 temperature=497.419 | | Etotal =-12470.100 grad(E)=34.505 E(BOND)=2530.148 E(ANGL)=2371.547 | | E(DIHE)=1456.929 E(IMPR)=1264.162 E(VDW )=389.923 E(ELEC)=-20530.127 | | E(HARM)=0.000 E(CDIH)=6.592 E(NOE )=11.947 E(SANI)=28.779 | ------------------------------------------------------------------------------- NBONDS: found 742779 intra-atom interactions NBONDS: found 744784 intra-atom interactions NBONDS: found 746931 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3803.457 E(kin)=8677.856 temperature=499.102 | | Etotal =-12481.313 grad(E)=34.233 E(BOND)=2532.913 E(ANGL)=2332.883 | | E(DIHE)=1442.063 E(IMPR)=1277.163 E(VDW )=400.913 E(ELEC)=-20512.990 | | E(HARM)=0.000 E(CDIH)=9.731 E(NOE )=14.387 E(SANI)=21.623 | ------------------------------------------------------------------------------- NBONDS: found 748994 intra-atom interactions NBONDS: found 750903 intra-atom interactions NBONDS: found 753024 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3929.165 E(kin)=8700.156 temperature=500.385 | | Etotal =-12629.321 grad(E)=34.082 E(BOND)=2534.358 E(ANGL)=2259.907 | | E(DIHE)=1471.716 E(IMPR)=1265.541 E(VDW )=469.731 E(ELEC)=-20680.487 | | E(HARM)=0.000 E(CDIH)=9.076 E(NOE )=16.121 E(SANI)=24.716 | ------------------------------------------------------------------------------- NBONDS: found 754959 intra-atom interactions NBONDS: found 756570 intra-atom interactions NBONDS: found 757829 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3852.637 E(kin)=8695.764 temperature=500.132 | | Etotal =-12548.400 grad(E)=34.124 E(BOND)=2624.960 E(ANGL)=2308.331 | | E(DIHE)=1474.848 E(IMPR)=1256.829 E(VDW )=352.126 E(ELEC)=-20602.114 | | E(HARM)=0.000 E(CDIH)=3.235 E(NOE )=16.350 E(SANI)=17.036 | ------------------------------------------------------------------------------- NBONDS: found 759486 intra-atom interactions NBONDS: found 761024 intra-atom interactions NBONDS: found 762211 intra-atom interactions NBONDS: found 763473 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3826.336 E(kin)=8721.551 temperature=501.615 | | Etotal =-12547.887 grad(E)=34.369 E(BOND)=2652.118 E(ANGL)=2247.724 | | E(DIHE)=1482.689 E(IMPR)=1288.965 E(VDW )=467.871 E(ELEC)=-20731.807 | | E(HARM)=0.000 E(CDIH)=3.666 E(NOE )=21.430 E(SANI)=19.457 | ------------------------------------------------------------------------------- NBONDS: found 764647 intra-atom interactions NBONDS: found 765614 intra-atom interactions NBONDS: found 766252 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3922.898 E(kin)=8594.119 temperature=494.286 | | Etotal =-12517.018 grad(E)=34.543 E(BOND)=2645.548 E(ANGL)=2306.211 | | E(DIHE)=1460.228 E(IMPR)=1282.139 E(VDW )=330.577 E(ELEC)=-20591.765 | | E(HARM)=0.000 E(CDIH)=5.503 E(NOE )=25.846 E(SANI)=18.696 | ------------------------------------------------------------------------------- NBONDS: found 767066 intra-atom interactions NBONDS: found 767977 intra-atom interactions NBONDS: found 768470 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3945.543 E(kin)=8738.537 temperature=502.592 | | Etotal =-12684.080 grad(E)=34.111 E(BOND)=2532.282 E(ANGL)=2271.383 | | E(DIHE)=1473.961 E(IMPR)=1302.320 E(VDW )=386.022 E(ELEC)=-20696.630 | | E(HARM)=0.000 E(CDIH)=5.751 E(NOE )=21.118 E(SANI)=19.713 | ------------------------------------------------------------------------------- NBONDS: found 769040 intra-atom interactions NBONDS: found 769816 intra-atom interactions NBONDS: found 770417 intra-atom interactions NBONDS: found 770946 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-4056.242 E(kin)=8711.470 temperature=501.036 | | Etotal =-12767.712 grad(E)=34.187 E(BOND)=2481.660 E(ANGL)=2309.850 | | E(DIHE)=1460.612 E(IMPR)=1282.215 E(VDW )=373.619 E(ELEC)=-20727.733 | | E(HARM)=0.000 E(CDIH)=7.552 E(NOE )=24.525 E(SANI)=19.987 | ------------------------------------------------------------------------------- NBONDS: found 771106 intra-atom interactions NBONDS: found 771325 intra-atom interactions NBONDS: found 771562 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-4109.048 E(kin)=8650.185 temperature=497.511 | | Etotal =-12759.233 grad(E)=33.890 E(BOND)=2549.772 E(ANGL)=2296.819 | | E(DIHE)=1460.740 E(IMPR)=1270.299 E(VDW )=302.150 E(ELEC)=-20694.220 | | E(HARM)=0.000 E(CDIH)=11.053 E(NOE )=20.056 E(SANI)=24.099 | ------------------------------------------------------------------------------- NBONDS: found 771710 intra-atom interactions NBONDS: found 771824 intra-atom interactions NBONDS: found 772408 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-4098.118 E(kin)=8762.290 temperature=503.959 | | Etotal =-12860.408 grad(E)=33.911 E(BOND)=2542.044 E(ANGL)=2322.162 | | E(DIHE)=1466.364 E(IMPR)=1254.087 E(VDW )=237.850 E(ELEC)=-20727.776 | | E(HARM)=0.000 E(CDIH)=6.241 E(NOE )=15.225 E(SANI)=23.396 | ------------------------------------------------------------------------------- NBONDS: found 773025 intra-atom interactions NBONDS: found 773515 intra-atom interactions NBONDS: found 773680 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-4075.877 E(kin)=8720.003 temperature=501.526 | | Etotal =-12795.880 grad(E)=33.937 E(BOND)=2542.997 E(ANGL)=2312.838 | | E(DIHE)=1443.468 E(IMPR)=1271.332 E(VDW )=230.602 E(ELEC)=-20658.579 | | E(HARM)=0.000 E(CDIH)=10.848 E(NOE )=24.137 E(SANI)=26.477 | ------------------------------------------------------------------------------- NBONDS: found 773581 intra-atom interactions NBONDS: found 773663 intra-atom interactions NBONDS: found 773802 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4127.164 E(kin)=8713.871 temperature=501.174 | | Etotal =-12841.035 grad(E)=33.863 E(BOND)=2632.751 E(ANGL)=2312.964 | | E(DIHE)=1437.241 E(IMPR)=1271.532 E(VDW )=208.096 E(ELEC)=-20752.186 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=19.872 E(SANI)=26.003 | ------------------------------------------------------------------------------- NBONDS: found 773644 intra-atom interactions NBONDS: found 773735 intra-atom interactions NBONDS: found 773846 intra-atom interactions NBONDS: found 774109 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4191.958 E(kin)=8702.366 temperature=500.512 | | Etotal =-12894.324 grad(E)=34.226 E(BOND)=2567.548 E(ANGL)=2272.360 | | E(DIHE)=1441.283 E(IMPR)=1273.554 E(VDW )=299.768 E(ELEC)=-20798.309 | | E(HARM)=0.000 E(CDIH)=5.037 E(NOE )=23.148 E(SANI)=21.286 | ------------------------------------------------------------------------------- NBONDS: found 774036 intra-atom interactions NBONDS: found 774100 intra-atom interactions NBONDS: found 773791 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-4175.525 E(kin)=8664.630 temperature=498.342 | | Etotal =-12840.155 grad(E)=34.160 E(BOND)=2488.529 E(ANGL)=2324.805 | | E(DIHE)=1444.730 E(IMPR)=1273.768 E(VDW )=299.645 E(ELEC)=-20713.851 | | E(HARM)=0.000 E(CDIH)=3.802 E(NOE )=15.696 E(SANI)=22.720 | ------------------------------------------------------------------------------- NBONDS: found 773529 intra-atom interactions NBONDS: found 773455 intra-atom interactions NBONDS: found 773337 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-4007.419 E(kin)=8603.011 temperature=494.798 | | Etotal =-12610.430 grad(E)=34.414 E(BOND)=2520.382 E(ANGL)=2316.380 | | E(DIHE)=1438.670 E(IMPR)=1278.645 E(VDW )=248.747 E(ELEC)=-20457.398 | | E(HARM)=0.000 E(CDIH)=5.100 E(NOE )=13.001 E(SANI)=26.044 | ------------------------------------------------------------------------------- NBONDS: found 773149 intra-atom interactions NBONDS: found 773054 intra-atom interactions NBONDS: found 772911 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-4010.617 E(kin)=8689.753 temperature=499.787 | | Etotal =-12700.370 grad(E)=34.256 E(BOND)=2571.577 E(ANGL)=2357.171 | | E(DIHE)=1404.391 E(IMPR)=1274.821 E(VDW )=214.299 E(ELEC)=-20564.321 | | E(HARM)=0.000 E(CDIH)=8.109 E(NOE )=13.835 E(SANI)=19.748 | ------------------------------------------------------------------------------- NBONDS: found 772915 intra-atom interactions NBONDS: found 772918 intra-atom interactions NBONDS: found 772485 intra-atom interactions NBONDS: found 772317 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-4004.611 E(kin)=8695.210 temperature=500.100 | | Etotal =-12699.821 grad(E)=34.507 E(BOND)=2581.962 E(ANGL)=2294.478 | | E(DIHE)=1403.703 E(IMPR)=1282.187 E(VDW )=232.864 E(ELEC)=-20541.291 | | E(HARM)=0.000 E(CDIH)=13.133 E(NOE )=14.508 E(SANI)=18.635 | ------------------------------------------------------------------------------- NBONDS: found 772172 intra-atom interactions NBONDS: found 771738 intra-atom interactions NBONDS: found 771643 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-4026.665 E(kin)=8666.657 temperature=498.458 | | Etotal =-12693.322 grad(E)=34.055 E(BOND)=2607.688 E(ANGL)=2300.292 | | E(DIHE)=1430.879 E(IMPR)=1289.707 E(VDW )=163.592 E(ELEC)=-20533.731 | | E(HARM)=0.000 E(CDIH)=6.344 E(NOE )=16.249 E(SANI)=25.659 | ------------------------------------------------------------------------------- NBONDS: found 771331 intra-atom interactions NBONDS: found 771230 intra-atom interactions NBONDS: found 770973 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3999.102 E(kin)=8639.292 temperature=496.884 | | Etotal =-12638.394 grad(E)=34.452 E(BOND)=2633.750 E(ANGL)=2319.718 | | E(DIHE)=1437.915 E(IMPR)=1281.154 E(VDW )=224.072 E(ELEC)=-20574.402 | | E(HARM)=0.000 E(CDIH)=2.765 E(NOE )=11.477 E(SANI)=25.156 | ------------------------------------------------------------------------------- NBONDS: found 770744 intra-atom interactions NBONDS: found 770630 intra-atom interactions NBONDS: found 770541 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3985.251 E(kin)=8719.595 temperature=501.503 | | Etotal =-12704.846 grad(E)=34.517 E(BOND)=2528.259 E(ANGL)=2294.560 | | E(DIHE)=1450.492 E(IMPR)=1253.046 E(VDW )=280.645 E(ELEC)=-20553.786 | | E(HARM)=0.000 E(CDIH)=4.854 E(NOE )=12.353 E(SANI)=24.731 | ------------------------------------------------------------------------------- NBONDS: found 769701 intra-atom interactions NBONDS: found 769614 intra-atom interactions NBONDS: found 769160 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3988.148 E(kin)=8815.743 temperature=507.033 | | Etotal =-12803.891 grad(E)=34.008 E(BOND)=2518.788 E(ANGL)=2241.286 | | E(DIHE)=1453.432 E(IMPR)=1257.477 E(VDW )=208.237 E(ELEC)=-20523.999 | | E(HARM)=0.000 E(CDIH)=2.671 E(NOE )=15.778 E(SANI)=22.438 | ------------------------------------------------------------------------------- NBONDS: found 769121 intra-atom interactions NBONDS: found 768576 intra-atom interactions NBONDS: found 768418 intra-atom interactions NBONDS: found 768118 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-4206.685 E(kin)=8607.657 temperature=495.065 | | Etotal =-12814.342 grad(E)=34.301 E(BOND)=2481.177 E(ANGL)=2311.027 | | E(DIHE)=1455.090 E(IMPR)=1266.542 E(VDW )=222.051 E(ELEC)=-20601.922 | | E(HARM)=0.000 E(CDIH)=8.589 E(NOE )=18.851 E(SANI)=24.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.01689 0.02725 -0.00028 ang. mom. [amu A/ps] :-225264.26988-260826.62022 260511.59009 kin. ener. [Kcal/mol] : 0.71640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 10603 exclusions and 5857 interactions(1-4) NBONDS: found 768118 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2445.644 E(kin)=8667.399 temperature=498.501 | | Etotal =-11113.043 grad(E)=34.873 E(BOND)=2481.177 E(ANGL)=2647.591 | | E(DIHE)=2182.635 E(IMPR)=1899.812 E(VDW )=222.051 E(ELEC)=-20601.922 | | E(HARM)=0.000 E(CDIH)=8.589 E(NOE )=18.851 E(SANI)=28.173 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2516.761 E(kin)=8891.881 temperature=511.412 | | Etotal =-11408.642 grad(E)=34.040 E(BOND)=2679.184 E(ANGL)=2358.124 | | E(DIHE)=2148.389 E(IMPR)=1811.652 E(VDW )=166.451 E(ELEC)=-20618.328 | | E(HARM)=0.000 E(CDIH)=3.855 E(NOE )=15.879 E(SANI)=26.152 | ------------------------------------------------------------------------------- NBONDS: found 768550 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2584.079 E(kin)=8810.720 temperature=506.744 | | Etotal =-11394.798 grad(E)=34.935 E(BOND)=2513.224 E(ANGL)=2447.000 | | E(DIHE)=2131.919 E(IMPR)=1818.758 E(VDW )=199.142 E(ELEC)=-20545.008 | | E(HARM)=0.000 E(CDIH)=5.425 E(NOE )=11.898 E(SANI)=22.842 | ------------------------------------------------------------------------------- NBONDS: found 768752 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2657.821 E(kin)=8775.394 temperature=504.712 | | Etotal =-11433.215 grad(E)=34.455 E(BOND)=2685.788 E(ANGL)=2324.285 | | E(DIHE)=2113.447 E(IMPR)=1855.573 E(VDW )=231.678 E(ELEC)=-20691.485 | | E(HARM)=0.000 E(CDIH)=6.522 E(NOE )=18.391 E(SANI)=22.587 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2686.566 E(kin)=8738.852 temperature=502.610 | | Etotal =-11425.418 grad(E)=34.383 E(BOND)=2502.865 E(ANGL)=2412.647 | | E(DIHE)=2110.326 E(IMPR)=1812.376 E(VDW )=271.854 E(ELEC)=-20586.493 | | E(HARM)=0.000 E(CDIH)=6.536 E(NOE )=19.727 E(SANI)=24.744 | ------------------------------------------------------------------------------- NBONDS: found 768993 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2697.397 E(kin)=8704.977 temperature=500.662 | | Etotal =-11402.374 grad(E)=35.091 E(BOND)=2705.196 E(ANGL)=2359.661 | | E(DIHE)=2096.639 E(IMPR)=1811.087 E(VDW )=195.561 E(ELEC)=-20617.727 | | E(HARM)=0.000 E(CDIH)=7.425 E(NOE )=18.417 E(SANI)=21.367 | ------------------------------------------------------------------------------- NBONDS: found 769474 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2760.350 E(kin)=8685.094 temperature=499.519 | | Etotal =-11445.445 grad(E)=34.016 E(BOND)=2570.360 E(ANGL)=2372.413 | | E(DIHE)=2064.739 E(IMPR)=1833.621 E(VDW )=216.719 E(ELEC)=-20558.680 | | E(HARM)=0.000 E(CDIH)=4.533 E(NOE )=29.779 E(SANI)=21.072 | ------------------------------------------------------------------------------- NBONDS: found 769923 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2674.889 E(kin)=8606.587 temperature=495.003 | | Etotal =-11281.476 grad(E)=34.860 E(BOND)=2653.954 E(ANGL)=2396.638 | | E(DIHE)=2072.378 E(IMPR)=1803.943 E(VDW )=333.050 E(ELEC)=-20588.550 | | E(HARM)=0.000 E(CDIH)=7.760 E(NOE )=20.170 E(SANI)=19.180 | ------------------------------------------------------------------------------- NBONDS: found 770277 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2711.547 E(kin)=8703.802 temperature=500.595 | | Etotal =-11415.349 grad(E)=34.857 E(BOND)=2650.589 E(ANGL)=2376.328 | | E(DIHE)=2066.298 E(IMPR)=1809.127 E(VDW )=320.118 E(ELEC)=-20669.141 | | E(HARM)=0.000 E(CDIH)=3.017 E(NOE )=10.865 E(SANI)=17.451 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00119 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.01439 0.00893 0.00292 ang. mom. [amu A/ps] : 1241.26534 121381.05849 88293.02023 kin. ener. [Kcal/mol] : 0.20593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-1843.865 E(kin)=8310.740 temperature=477.988 | | Etotal =-10154.605 grad(E)=35.457 E(BOND)=2650.589 E(ANGL)=2729.690 | | E(DIHE)=2066.298 E(IMPR)=2713.690 E(VDW )=320.118 E(ELEC)=-20669.141 | | E(HARM)=0.000 E(CDIH)=3.017 E(NOE )=10.865 E(SANI)=20.270 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2089.785 E(kin)=8649.142 temperature=497.451 | | Etotal =-10738.926 grad(E)=33.727 E(BOND)=2526.096 E(ANGL)=2423.029 | | E(DIHE)=2068.031 E(IMPR)=2635.524 E(VDW )=207.044 E(ELEC)=-20639.041 | | E(HARM)=0.000 E(CDIH)=2.881 E(NOE )=16.681 E(SANI)=20.827 | ------------------------------------------------------------------------------- NBONDS: found 770292 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2298.350 E(kin)=8347.373 temperature=480.095 | | Etotal =-10645.723 grad(E)=34.959 E(BOND)=2541.099 E(ANGL)=2540.121 | | E(DIHE)=2068.228 E(IMPR)=2608.013 E(VDW )=164.667 E(ELEC)=-20613.409 | | E(HARM)=0.000 E(CDIH)=7.421 E(NOE )=18.101 E(SANI)=20.037 | ------------------------------------------------------------------------------- NBONDS: found 770245 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2469.585 E(kin)=8509.531 temperature=489.421 | | Etotal =-10979.116 grad(E)=33.579 E(BOND)=2473.260 E(ANGL)=2287.550 | | E(DIHE)=2073.117 E(IMPR)=2654.210 E(VDW )=177.076 E(ELEC)=-20688.970 | | E(HARM)=0.000 E(CDIH)=8.390 E(NOE )=13.358 E(SANI)=22.892 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2548.351 E(kin)=8293.657 temperature=477.005 | | Etotal =-10842.008 grad(E)=34.026 E(BOND)=2527.823 E(ANGL)=2435.352 | | E(DIHE)=2051.464 E(IMPR)=2600.542 E(VDW )=208.944 E(ELEC)=-20713.717 | | E(HARM)=0.000 E(CDIH)=3.218 E(NOE )=22.407 E(SANI)=21.959 | ------------------------------------------------------------------------------- NBONDS: found 769972 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2578.377 E(kin)=8389.455 temperature=482.515 | | Etotal =-10967.832 grad(E)=34.101 E(BOND)=2490.160 E(ANGL)=2347.888 | | E(DIHE)=2046.195 E(IMPR)=2578.342 E(VDW )=214.240 E(ELEC)=-20685.558 | | E(HARM)=0.000 E(CDIH)=3.356 E(NOE )=15.867 E(SANI)=21.677 | ------------------------------------------------------------------------------- NBONDS: found 770095 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2572.609 E(kin)=8262.998 temperature=475.242 | | Etotal =-10835.607 grad(E)=33.647 E(BOND)=2504.246 E(ANGL)=2378.410 | | E(DIHE)=2069.216 E(IMPR)=2624.921 E(VDW )=211.323 E(ELEC)=-20666.939 | | E(HARM)=0.000 E(CDIH)=5.182 E(NOE )=15.843 E(SANI)=22.190 | ------------------------------------------------------------------------------- NBONDS: found 769807 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2593.407 E(kin)=8312.326 temperature=478.079 | | Etotal =-10905.733 grad(E)=34.273 E(BOND)=2511.320 E(ANGL)=2374.051 | | E(DIHE)=2076.013 E(IMPR)=2601.619 E(VDW )=135.678 E(ELEC)=-20651.583 | | E(HARM)=0.000 E(CDIH)=6.696 E(NOE )=17.343 E(SANI)=23.130 | ------------------------------------------------------------------------------- NBONDS: found 769833 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2594.774 E(kin)=8196.254 temperature=471.403 | | Etotal =-10791.028 grad(E)=34.166 E(BOND)=2524.733 E(ANGL)=2447.986 | | E(DIHE)=2072.719 E(IMPR)=2621.862 E(VDW )=123.978 E(ELEC)=-20627.582 | | E(HARM)=0.000 E(CDIH)=5.033 E(NOE )=14.953 E(SANI)=25.290 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.992428 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.04322 -0.00789 -0.00575 ang. mom. [amu A/ps] : 454148.93793-154210.63051 570876.30625 kin. ener. [Kcal/mol] : 1.36857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-1113.452 E(kin)=7988.276 temperature=459.442 | | Etotal =-9101.728 grad(E)=34.984 E(BOND)=2524.733 E(ANGL)=2822.268 | | E(DIHE)=2072.719 E(IMPR)=3932.793 E(VDW )=123.978 E(ELEC)=-20627.582 | | E(HARM)=0.000 E(CDIH)=5.033 E(NOE )=14.953 E(SANI)=29.377 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1494.022 E(kin)=8169.864 temperature=469.885 | | Etotal =-9663.886 grad(E)=34.133 E(BOND)=2536.067 E(ANGL)=2518.885 | | E(DIHE)=2047.989 E(IMPR)=3711.889 E(VDW )=174.662 E(ELEC)=-20710.964 | | E(HARM)=0.000 E(CDIH)=6.912 E(NOE )=21.133 E(SANI)=29.541 | ------------------------------------------------------------------------------- NBONDS: found 770217 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1732.202 E(kin)=8013.219 temperature=460.876 | | Etotal =-9745.421 grad(E)=33.975 E(BOND)=2478.120 E(ANGL)=2485.180 | | E(DIHE)=2041.615 E(IMPR)=3738.670 E(VDW )=199.496 E(ELEC)=-20733.993 | | E(HARM)=0.000 E(CDIH)=4.354 E(NOE )=15.242 E(SANI)=25.895 | ------------------------------------------------------------------------------- NBONDS: found 770424 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1918.243 E(kin)=7942.768 temperature=456.824 | | Etotal =-9861.011 grad(E)=33.828 E(BOND)=2478.880 E(ANGL)=2347.117 | | E(DIHE)=2030.657 E(IMPR)=3766.237 E(VDW )=135.391 E(ELEC)=-20661.856 | | E(HARM)=0.000 E(CDIH)=2.093 E(NOE )=14.383 E(SANI)=26.087 | ------------------------------------------------------------------------------- NBONDS: found 770706 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1969.022 E(kin)=7926.102 temperature=455.866 | | Etotal =-9895.124 grad(E)=33.469 E(BOND)=2400.323 E(ANGL)=2464.667 | | E(DIHE)=2022.913 E(IMPR)=3722.380 E(VDW )=129.498 E(ELEC)=-20680.450 | | E(HARM)=0.000 E(CDIH)=3.477 E(NOE )=18.172 E(SANI)=23.895 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2080.310 E(kin)=7936.794 temperature=456.481 | | Etotal =-10017.103 grad(E)=33.550 E(BOND)=2418.658 E(ANGL)=2360.464 | | E(DIHE)=2041.768 E(IMPR)=3801.225 E(VDW )=168.932 E(ELEC)=-20858.881 | | E(HARM)=0.000 E(CDIH)=1.946 E(NOE )=21.669 E(SANI)=27.117 | ------------------------------------------------------------------------------- NBONDS: found 770878 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2153.683 E(kin)=7955.440 temperature=457.553 | | Etotal =-10109.122 grad(E)=33.208 E(BOND)=2409.249 E(ANGL)=2366.373 | | E(DIHE)=2043.250 E(IMPR)=3729.121 E(VDW )=231.815 E(ELEC)=-20934.289 | | E(HARM)=0.000 E(CDIH)=8.005 E(NOE )=16.453 E(SANI)=20.900 | ------------------------------------------------------------------------------- NBONDS: found 771351 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2218.058 E(kin)=7811.648 temperature=449.283 | | Etotal =-10029.706 grad(E)=33.662 E(BOND)=2453.077 E(ANGL)=2384.628 | | E(DIHE)=2057.790 E(IMPR)=3745.630 E(VDW )=223.677 E(ELEC)=-20940.761 | | E(HARM)=0.000 E(CDIH)=9.414 E(NOE )=9.496 E(SANI)=27.342 | ------------------------------------------------------------------------------- NBONDS: found 771413 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2214.436 E(kin)=7897.025 temperature=454.193 | | Etotal =-10111.461 grad(E)=33.183 E(BOND)=2413.469 E(ANGL)=2375.254 | | E(DIHE)=2038.434 E(IMPR)=3778.863 E(VDW )=184.322 E(ELEC)=-20933.969 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=9.281 E(SANI)=20.192 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00932 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.00938 -0.00111 -0.03252 ang. mom. [amu A/ps] : 66032.45574 237398.57444 -56720.24497 kin. ener. [Kcal/mol] : 0.79936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-482.393 E(kin)=7373.699 temperature=424.094 | | Etotal =-7856.092 grad(E)=34.053 E(BOND)=2413.469 E(ANGL)=2737.929 | | E(DIHE)=2038.434 E(IMPR)=5668.295 E(VDW )=184.322 E(ELEC)=-20933.969 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=9.281 E(SANI)=23.454 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-725.079 E(kin)=7669.216 temperature=441.091 | | Etotal =-8394.294 grad(E)=32.660 E(BOND)=2405.794 E(ANGL)=2626.171 | | E(DIHE)=2049.865 E(IMPR)=5204.516 E(VDW )=155.138 E(ELEC)=-20879.325 | | E(HARM)=0.000 E(CDIH)=4.903 E(NOE )=10.303 E(SANI)=28.341 | ------------------------------------------------------------------------------- NBONDS: found 771562 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-899.321 E(kin)=7505.060 temperature=431.650 | | Etotal =-8404.381 grad(E)=33.257 E(BOND)=2359.959 E(ANGL)=2456.316 | | E(DIHE)=2059.586 E(IMPR)=5440.815 E(VDW )=143.768 E(ELEC)=-20908.534 | | E(HARM)=0.000 E(CDIH)=5.364 E(NOE )=11.503 E(SANI)=26.843 | ------------------------------------------------------------------------------- NBONDS: found 771486 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1045.693 E(kin)=7533.852 temperature=433.306 | | Etotal =-8579.544 grad(E)=32.562 E(BOND)=2289.909 E(ANGL)=2518.577 | | E(DIHE)=2050.627 E(IMPR)=5340.273 E(VDW )=96.476 E(ELEC)=-20919.093 | | E(HARM)=0.000 E(CDIH)=2.295 E(NOE )=11.178 E(SANI)=30.213 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1138.668 E(kin)=7523.141 temperature=432.690 | | Etotal =-8661.809 grad(E)=32.409 E(BOND)=2248.865 E(ANGL)=2538.719 | | E(DIHE)=2050.605 E(IMPR)=5280.410 E(VDW )=13.894 E(ELEC)=-20840.967 | | E(HARM)=0.000 E(CDIH)=5.636 E(NOE )=12.089 E(SANI)=28.938 | ------------------------------------------------------------------------------- NBONDS: found 771319 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1202.646 E(kin)=7402.498 temperature=425.751 | | Etotal =-8605.144 grad(E)=33.001 E(BOND)=2355.684 E(ANGL)=2326.418 | | E(DIHE)=2045.715 E(IMPR)=5469.514 E(VDW )=61.096 E(ELEC)=-20909.960 | | E(HARM)=0.000 E(CDIH)=4.141 E(NOE )=15.837 E(SANI)=26.411 | ------------------------------------------------------------------------------- NBONDS: found 771532 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1232.678 E(kin)=7424.741 temperature=427.030 | | Etotal =-8657.418 grad(E)=32.158 E(BOND)=2296.911 E(ANGL)=2622.843 | | E(DIHE)=2042.871 E(IMPR)=5205.084 E(VDW )=111.175 E(ELEC)=-20991.806 | | E(HARM)=0.000 E(CDIH)=8.235 E(NOE )=17.679 E(SANI)=29.590 | ------------------------------------------------------------------------------- NBONDS: found 771433 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1242.894 E(kin)=7430.031 temperature=427.334 | | Etotal =-8672.926 grad(E)=32.581 E(BOND)=2321.312 E(ANGL)=2345.755 | | E(DIHE)=2057.004 E(IMPR)=5461.616 E(VDW )=141.477 E(ELEC)=-21048.210 | | E(HARM)=0.000 E(CDIH)=5.261 E(NOE )=12.470 E(SANI)=30.389 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1259.122 E(kin)=7432.227 temperature=427.461 | | Etotal =-8691.349 grad(E)=32.584 E(BOND)=2325.644 E(ANGL)=2487.465 | | E(DIHE)=2068.988 E(IMPR)=5291.828 E(VDW )=230.930 E(ELEC)=-21137.889 | | E(HARM)=0.000 E(CDIH)=2.670 E(NOE )=15.382 E(SANI)=23.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00579 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.03018 -0.01725 -0.01487 ang. mom. [amu A/ps] : 354332.06410-239899.37206 87891.55043 kin. ener. [Kcal/mol] : 0.99642 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=1374.333 E(kin)=7023.023 temperature=403.925 | | Etotal =-5648.689 grad(E)=33.597 E(BOND)=2325.644 E(ANGL)=2880.382 | | E(DIHE)=2068.988 E(IMPR)=7937.752 E(VDW )=230.930 E(ELEC)=-21137.889 | | E(HARM)=0.000 E(CDIH)=2.670 E(NOE )=15.382 E(SANI)=27.452 | ------------------------------------------------------------------------------- NBONDS: found 771777 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1091.492 E(kin)=7198.741 temperature=414.032 | | Etotal =-6107.248 grad(E)=32.712 E(BOND)=2326.267 E(ANGL)=2853.845 | | E(DIHE)=2069.332 E(IMPR)=7475.397 E(VDW )=259.535 E(ELEC)=-21143.772 | | E(HARM)=0.000 E(CDIH)=7.441 E(NOE )=15.366 E(SANI)=29.342 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=922.414 E(kin)=7089.685 temperature=407.760 | | Etotal =-6167.271 grad(E)=32.772 E(BOND)=2362.761 E(ANGL)=2566.110 | | E(DIHE)=2051.129 E(IMPR)=7730.404 E(VDW )=231.562 E(ELEC)=-21156.114 | | E(HARM)=0.000 E(CDIH)=11.326 E(NOE )=10.120 E(SANI)=25.430 | ------------------------------------------------------------------------------- NBONDS: found 771585 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=757.588 E(kin)=7110.585 temperature=408.962 | | Etotal =-6352.997 grad(E)=32.228 E(BOND)=2245.321 E(ANGL)=2743.785 | | E(DIHE)=2055.640 E(IMPR)=7517.603 E(VDW )=167.062 E(ELEC)=-21125.223 | | E(HARM)=0.000 E(CDIH)=4.787 E(NOE )=16.451 E(SANI)=21.577 | ------------------------------------------------------------------------------- NBONDS: found 771898 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=672.741 E(kin)=7088.278 temperature=407.679 | | Etotal =-6415.537 grad(E)=32.384 E(BOND)=2216.152 E(ANGL)=2654.041 | | E(DIHE)=2051.310 E(IMPR)=7650.676 E(VDW )=158.320 E(ELEC)=-21193.084 | | E(HARM)=0.000 E(CDIH)=6.216 E(NOE )=17.555 E(SANI)=23.278 | ------------------------------------------------------------------------------- NBONDS: found 772303 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=579.806 E(kin)=6996.297 temperature=402.388 | | Etotal =-6416.491 grad(E)=32.354 E(BOND)=2296.169 E(ANGL)=2703.862 | | E(DIHE)=2061.539 E(IMPR)=7543.477 E(VDW )=223.573 E(ELEC)=-21291.294 | | E(HARM)=0.000 E(CDIH)=3.434 E(NOE )=15.748 E(SANI)=27.000 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=558.983 E(kin)=7029.406 temperature=404.293 | | Etotal =-6470.423 grad(E)=32.130 E(BOND)=2299.702 E(ANGL)=2628.278 | | E(DIHE)=2066.664 E(IMPR)=7531.892 E(VDW )=268.938 E(ELEC)=-21311.520 | | E(HARM)=0.000 E(CDIH)=2.957 E(NOE )=11.667 E(SANI)=30.998 | ------------------------------------------------------------------------------- NBONDS: found 772976 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=533.662 E(kin)=6990.911 temperature=402.079 | | Etotal =-6457.249 grad(E)=32.181 E(BOND)=2169.406 E(ANGL)=2672.505 | | E(DIHE)=2063.617 E(IMPR)=7651.138 E(VDW )=279.546 E(ELEC)=-21337.855 | | E(HARM)=0.000 E(CDIH)=3.026 E(NOE )=11.389 E(SANI)=29.979 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=481.697 E(kin)=6985.442 temperature=401.764 | | Etotal =-6503.745 grad(E)=32.457 E(BOND)=2293.326 E(ANGL)=2719.824 | | E(DIHE)=2050.836 E(IMPR)=7500.984 E(VDW )=298.296 E(ELEC)=-21410.077 | | E(HARM)=0.000 E(CDIH)=4.458 E(NOE )=10.002 E(SANI)=28.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00441 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.01284 -0.00961 -0.01912 ang. mom. [amu A/ps] :-219867.95969 58145.87473 176247.01435 kin. ener. [Kcal/mol] : 0.43407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=4284.849 E(kin)=6583.449 temperature=378.644 | | Etotal =-2298.601 grad(E)=33.837 E(BOND)=2293.326 E(ANGL)=3169.874 | | E(DIHE)=2050.836 E(IMPR)=11251.457 E(VDW )=298.296 E(ELEC)=-21410.077 | | E(HARM)=0.000 E(CDIH)=4.458 E(NOE )=10.002 E(SANI)=33.229 | ------------------------------------------------------------------------------- NBONDS: found 773584 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3974.171 E(kin)=6750.128 temperature=388.230 | | Etotal =-2775.957 grad(E)=32.662 E(BOND)=2287.856 E(ANGL)=3475.657 | | E(DIHE)=2067.732 E(IMPR)=10453.547 E(VDW )=292.026 E(ELEC)=-21399.329 | | E(HARM)=0.000 E(CDIH)=7.296 E(NOE )=8.547 E(SANI)=30.712 | ------------------------------------------------------------------------------- NBONDS: found 773471 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3762.391 E(kin)=6699.963 temperature=385.345 | | Etotal =-2937.572 grad(E)=32.734 E(BOND)=2286.440 E(ANGL)=2902.292 | | E(DIHE)=2057.478 E(IMPR)=11047.140 E(VDW )=210.242 E(ELEC)=-21480.636 | | E(HARM)=0.000 E(CDIH)=4.686 E(NOE )=8.952 E(SANI)=25.834 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3548.553 E(kin)=6704.876 temperature=385.627 | | Etotal =-3156.322 grad(E)=31.817 E(BOND)=2164.976 E(ANGL)=3420.052 | | E(DIHE)=2035.621 E(IMPR)=10468.439 E(VDW )=243.869 E(ELEC)=-21528.272 | | E(HARM)=0.000 E(CDIH)=4.296 E(NOE )=7.418 E(SANI)=27.279 | ------------------------------------------------------------------------------- NBONDS: found 773854 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3430.761 E(kin)=6608.408 temperature=380.079 | | Etotal =-3177.648 grad(E)=32.047 E(BOND)=2158.004 E(ANGL)=2825.937 | | E(DIHE)=2045.473 E(IMPR)=10996.382 E(VDW )=244.307 E(ELEC)=-21492.102 | | E(HARM)=0.000 E(CDIH)=5.846 E(NOE )=14.790 E(SANI)=23.715 | ------------------------------------------------------------------------------- NBONDS: found 774233 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3337.944 E(kin)=6617.684 temperature=380.613 | | Etotal =-3279.740 grad(E)=32.114 E(BOND)=2197.083 E(ANGL)=3285.359 | | E(DIHE)=2043.290 E(IMPR)=10494.797 E(VDW )=271.542 E(ELEC)=-21612.756 | | E(HARM)=0.000 E(CDIH)=5.978 E(NOE )=11.413 E(SANI)=23.553 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3287.412 E(kin)=6546.776 temperature=376.534 | | Etotal =-3259.364 grad(E)=31.937 E(BOND)=2229.015 E(ANGL)=2804.666 | | E(DIHE)=2046.575 E(IMPR)=10952.808 E(VDW )=335.665 E(ELEC)=-21675.613 | | E(HARM)=0.000 E(CDIH)=8.311 E(NOE )=13.531 E(SANI)=25.679 | ------------------------------------------------------------------------------- NBONDS: found 774641 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3233.063 E(kin)=6589.251 temperature=378.977 | | Etotal =-3356.188 grad(E)=31.521 E(BOND)=2190.022 E(ANGL)=3238.355 | | E(DIHE)=2070.429 E(IMPR)=10557.080 E(VDW )=350.055 E(ELEC)=-21803.292 | | E(HARM)=0.000 E(CDIH)=3.973 E(NOE )=9.813 E(SANI)=27.377 | ------------------------------------------------------------------------------- NBONDS: found 775393 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3189.192 E(kin)=6541.468 temperature=376.229 | | Etotal =-3352.276 grad(E)=31.821 E(BOND)=2252.734 E(ANGL)=2835.718 | | E(DIHE)=2061.473 E(IMPR)=10910.438 E(VDW )=387.965 E(ELEC)=-21847.692 | | E(HARM)=0.000 E(CDIH)=6.480 E(NOE )=13.520 E(SANI)=27.087 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00328 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.01460 -0.07712 0.04935 ang. mom. [amu A/ps] : 59983.47459-330252.02559 91647.83450 kin. ener. [Kcal/mol] : 5.99195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=8582.692 E(kin)=6000.601 temperature=345.121 | | Etotal =2582.091 grad(E)=33.558 E(BOND)=2252.734 E(ANGL)=3310.480 | | E(DIHE)=2061.473 E(IMPR)=16365.667 E(VDW )=387.965 E(ELEC)=-21847.692 | | E(HARM)=0.000 E(CDIH)=6.480 E(NOE )=13.520 E(SANI)=31.464 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8323.354 E(kin)=6255.030 temperature=359.755 | | Etotal =2068.324 grad(E)=31.983 E(BOND)=2232.594 E(ANGL)=4945.041 | | E(DIHE)=2079.407 E(IMPR)=14250.048 E(VDW )=379.779 E(ELEC)=-21862.981 | | E(HARM)=0.000 E(CDIH)=5.886 E(NOE )=7.386 E(SANI)=31.164 | ------------------------------------------------------------------------------- NBONDS: found 775440 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8163.755 E(kin)=6170.543 temperature=354.896 | | Etotal =1993.212 grad(E)=32.155 E(BOND)=2247.442 E(ANGL)=3168.663 | | E(DIHE)=2058.233 E(IMPR)=15882.550 E(VDW )=319.872 E(ELEC)=-21731.515 | | E(HARM)=0.000 E(CDIH)=10.625 E(NOE )=7.479 E(SANI)=29.863 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8055.445 E(kin)=6250.348 temperature=359.485 | | Etotal =1805.098 grad(E)=31.505 E(BOND)=2173.510 E(ANGL)=4498.594 | | E(DIHE)=2057.556 E(IMPR)=14481.384 E(VDW )=260.316 E(ELEC)=-21711.321 | | E(HARM)=0.000 E(CDIH)=6.019 E(NOE )=11.401 E(SANI)=27.639 | ------------------------------------------------------------------------------- NBONDS: found 775479 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=7975.647 E(kin)=6212.542 temperature=357.311 | | Etotal =1763.105 grad(E)=31.498 E(BOND)=2137.349 E(ANGL)=3393.960 | | E(DIHE)=2059.817 E(IMPR)=15622.940 E(VDW )=248.364 E(ELEC)=-21743.273 | | E(HARM)=0.000 E(CDIH)=6.042 E(NOE )=10.655 E(SANI)=27.250 | ------------------------------------------------------------------------------- NBONDS: found 775612 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7890.025 E(kin)=6154.629 temperature=353.980 | | Etotal =1735.396 grad(E)=31.405 E(BOND)=2217.723 E(ANGL)=4304.582 | | E(DIHE)=2060.284 E(IMPR)=14669.293 E(VDW )=320.934 E(ELEC)=-21882.003 | | E(HARM)=0.000 E(CDIH)=4.219 E(NOE )=16.085 E(SANI)=24.280 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7819.678 E(kin)=6138.945 temperature=353.078 | | Etotal =1680.732 grad(E)=31.638 E(BOND)=2210.053 E(ANGL)=3605.931 | | E(DIHE)=2061.793 E(IMPR)=15364.311 E(VDW )=347.453 E(ELEC)=-21954.615 | | E(HARM)=0.000 E(CDIH)=5.399 E(NOE )=14.252 E(SANI)=26.155 | ------------------------------------------------------------------------------- NBONDS: found 776011 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7747.186 E(kin)=6193.364 temperature=356.208 | | Etotal =1553.822 grad(E)=31.066 E(BOND)=2159.537 E(ANGL)=3920.529 | | E(DIHE)=2055.139 E(IMPR)=15068.695 E(VDW )=344.609 E(ELEC)=-22042.261 | | E(HARM)=0.000 E(CDIH)=7.108 E(NOE )=11.119 E(SANI)=29.348 | ------------------------------------------------------------------------------- NBONDS: found 776467 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7709.623 E(kin)=6175.213 temperature=355.164 | | Etotal =1534.410 grad(E)=31.049 E(BOND)=2137.101 E(ANGL)=4020.310 | | E(DIHE)=2051.451 E(IMPR)=14968.714 E(VDW )=350.757 E(ELEC)=-22035.795 | | E(HARM)=0.000 E(CDIH)=5.769 E(NOE )=9.446 E(SANI)=26.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.01475 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.01615 0.04023 -0.02956 ang. mom. [amu A/ps] : 441636.76203-252584.05661 -13635.32191 kin. ener. [Kcal/mol] : 1.91901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=15301.110 E(kin)=5587.423 temperature=321.358 | | Etotal =9713.687 grad(E)=33.099 E(BOND)=2137.101 E(ANGL)=4736.512 | | E(DIHE)=2051.451 E(IMPR)=22427.482 E(VDW )=350.757 E(ELEC)=-22035.795 | | E(HARM)=0.000 E(CDIH)=5.769 E(NOE )=9.446 E(SANI)=30.962 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15020.351 E(kin)=5871.212 temperature=337.680 | | Etotal =9149.139 grad(E)=31.387 E(BOND)=2246.752 E(ANGL)=6368.336 | | E(DIHE)=2057.075 E(IMPR)=20186.269 E(VDW )=327.202 E(ELEC)=-22085.786 | | E(HARM)=0.000 E(CDIH)=6.570 E(NOE )=16.142 E(SANI)=26.580 | ------------------------------------------------------------------------------- NBONDS: found 776571 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14779.341 E(kin)=5809.135 temperature=334.109 | | Etotal =8970.206 grad(E)=31.616 E(BOND)=2305.446 E(ANGL)=4781.834 | | E(DIHE)=2051.175 E(IMPR)=21590.764 E(VDW )=348.674 E(ELEC)=-22150.474 | | E(HARM)=0.000 E(CDIH)=4.340 E(NOE )=12.626 E(SANI)=25.822 | ------------------------------------------------------------------------------- NBONDS: found 776596 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14649.384 E(kin)=5844.444 temperature=336.140 | | Etotal =8804.939 grad(E)=30.680 E(BOND)=2107.422 E(ANGL)=5355.475 | | E(DIHE)=2055.448 E(IMPR)=21024.328 E(VDW )=382.129 E(ELEC)=-22166.304 | | E(HARM)=0.000 E(CDIH)=6.789 E(NOE )=13.118 E(SANI)=26.533 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14571.239 E(kin)=5760.968 temperature=331.339 | | Etotal =8810.271 grad(E)=30.416 E(BOND)=2131.399 E(ANGL)=5561.891 | | E(DIHE)=2063.262 E(IMPR)=20806.332 E(VDW )=371.980 E(ELEC)=-22170.475 | | E(HARM)=0.000 E(CDIH)=7.460 E(NOE )=11.339 E(SANI)=27.084 | ------------------------------------------------------------------------------- NBONDS: found 777150 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14516.499 E(kin)=5667.279 temperature=325.951 | | Etotal =8849.220 grad(E)=30.820 E(BOND)=2228.053 E(ANGL)=4839.084 | | E(DIHE)=2056.603 E(IMPR)=21509.186 E(VDW )=374.123 E(ELEC)=-22202.167 | | E(HARM)=0.000 E(CDIH)=8.206 E(NOE )=7.841 E(SANI)=28.291 | ------------------------------------------------------------------------------- NBONDS: found 777617 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14468.267 E(kin)=5619.954 temperature=323.229 | | Etotal =8848.313 grad(E)=30.829 E(BOND)=2218.728 E(ANGL)=5827.178 | | E(DIHE)=2075.675 E(IMPR)=20554.278 E(VDW )=383.548 E(ELEC)=-22249.516 | | E(HARM)=0.000 E(CDIH)=3.342 E(NOE )=5.074 E(SANI)=30.006 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14450.300 E(kin)=5712.194 temperature=328.534 | | Etotal =8738.106 grad(E)=30.496 E(BOND)=2113.840 E(ANGL)=4807.722 | | E(DIHE)=2064.951 E(IMPR)=21646.825 E(VDW )=385.007 E(ELEC)=-22328.894 | | E(HARM)=0.000 E(CDIH)=9.089 E(NOE )=8.877 E(SANI)=30.688 | ------------------------------------------------------------------------------- NBONDS: found 778270 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14388.904 E(kin)=5638.617 temperature=324.302 | | Etotal =8750.287 grad(E)=30.956 E(BOND)=2260.920 E(ANGL)=5762.616 | | E(DIHE)=2068.842 E(IMPR)=20637.936 E(VDW )=387.215 E(ELEC)=-22413.461 | | E(HARM)=0.000 E(CDIH)=5.648 E(NOE )=10.960 E(SANI)=29.611 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.997853 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.03873 -0.02018 0.01499 ang. mom. [amu A/ps] :-466037.33343-298037.07721 4835.65975 kin. ener. [Kcal/mol] : 1.48620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=25329.814 E(kin)=5234.843 temperature=301.079 | | Etotal =20094.971 grad(E)=33.461 E(BOND)=2260.920 E(ANGL)=6833.924 | | E(DIHE)=2068.842 E(IMPR)=30906.527 E(VDW )=387.215 E(ELEC)=-22413.461 | | E(HARM)=0.000 E(CDIH)=5.648 E(NOE )=10.960 E(SANI)=34.396 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25033.944 E(kin)=5501.857 temperature=316.436 | | Etotal =19532.087 grad(E)=31.455 E(BOND)=2349.400 E(ANGL)=9014.241 | | E(DIHE)=2080.281 E(IMPR)=28052.881 E(VDW )=439.057 E(ELEC)=-22453.703 | | E(HARM)=0.000 E(CDIH)=9.126 E(NOE )=10.139 E(SANI)=30.666 | ------------------------------------------------------------------------------- NBONDS: found 778547 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24830.380 E(kin)=5405.189 temperature=310.877 | | Etotal =19425.191 grad(E)=31.795 E(BOND)=2442.510 E(ANGL)=7896.988 | | E(DIHE)=2082.012 E(IMPR)=28980.173 E(VDW )=427.919 E(ELEC)=-22460.207 | | E(HARM)=0.000 E(CDIH)=10.513 E(NOE )=11.526 E(SANI)=33.757 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24680.130 E(kin)=5381.337 temperature=309.505 | | Etotal =19298.793 grad(E)=30.763 E(BOND)=2294.639 E(ANGL)=7144.732 | | E(DIHE)=2070.611 E(IMPR)=29795.441 E(VDW )=432.439 E(ELEC)=-22486.596 | | E(HARM)=0.000 E(CDIH)=5.962 E(NOE )=9.460 E(SANI)=32.104 | ------------------------------------------------------------------------------- NBONDS: found 778558 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24590.908 E(kin)=5271.091 temperature=303.164 | | Etotal =19319.817 grad(E)=31.327 E(BOND)=2238.278 E(ANGL)=8658.674 | | E(DIHE)=2073.588 E(IMPR)=28321.020 E(VDW )=435.843 E(ELEC)=-22455.446 | | E(HARM)=0.000 E(CDIH)=6.465 E(NOE )=11.907 E(SANI)=29.488 | ------------------------------------------------------------------------------- NBONDS: found 778785 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24507.468 E(kin)=5353.803 temperature=307.921 | | Etotal =19153.665 grad(E)=30.992 E(BOND)=2292.833 E(ANGL)=7379.846 | | E(DIHE)=2060.475 E(IMPR)=29510.528 E(VDW )=448.685 E(ELEC)=-22587.943 | | E(HARM)=0.000 E(CDIH)=3.525 E(NOE )=13.404 E(SANI)=32.312 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24426.965 E(kin)=5372.004 temperature=308.968 | | Etotal =19054.961 grad(E)=30.765 E(BOND)=2326.489 E(ANGL)=7908.741 | | E(DIHE)=2070.285 E(IMPR)=28901.152 E(VDW )=457.471 E(ELEC)=-22660.854 | | E(HARM)=0.000 E(CDIH)=6.078 E(NOE )=13.154 E(SANI)=32.446 | ------------------------------------------------------------------------------- NBONDS: found 779368 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24358.082 E(kin)=5272.053 temperature=303.219 | | Etotal =19086.029 grad(E)=30.994 E(BOND)=2240.217 E(ANGL)=8393.679 | | E(DIHE)=2068.203 E(IMPR)=28688.020 E(VDW )=490.403 E(ELEC)=-22835.204 | | E(HARM)=0.000 E(CDIH)=4.202 E(NOE )=6.193 E(SANI)=30.317 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24320.404 E(kin)=5230.065 temperature=300.804 | | Etotal =19090.339 grad(E)=31.099 E(BOND)=2339.411 E(ANGL)=7171.038 | | E(DIHE)=2062.508 E(IMPR)=29723.659 E(VDW )=545.673 E(ELEC)=-22796.674 | | E(HARM)=0.000 E(CDIH)=4.644 E(NOE )=7.931 E(SANI)=32.149 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.00268 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.01320 -0.00905 0.02593 ang. mom. [amu A/ps] :-112347.15747 -31854.46828 229158.32842 kin. ener. [Kcal/mol] : 0.64713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=40037.861 E(kin)=4773.084 temperature=274.521 | | Etotal =35264.777 grad(E)=35.715 E(BOND)=2339.411 E(ANGL)=8528.049 | | E(DIHE)=2062.508 E(IMPR)=44535.891 E(VDW )=545.673 E(ELEC)=-22796.674 | | E(HARM)=0.000 E(CDIH)=4.644 E(NOE )=7.931 E(SANI)=37.344 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39577.007 E(kin)=5306.085 temperature=305.177 | | Etotal =34270.922 grad(E)=31.781 E(BOND)=2545.059 E(ANGL)=14553.988 | | E(DIHE)=2078.955 E(IMPR)=37339.464 E(VDW )=545.976 E(ELEC)=-22834.939 | | E(HARM)=0.000 E(CDIH)=4.101 E(NOE )=4.573 E(SANI)=33.745 | ------------------------------------------------------------------------------- NBONDS: found 780055 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39174.811 E(kin)=5367.875 temperature=308.731 | | Etotal =33806.936 grad(E)=31.843 E(BOND)=2372.633 E(ANGL)=15947.754 | | E(DIHE)=2079.255 E(IMPR)=35666.989 E(VDW )=535.617 E(ELEC)=-22848.724 | | E(HARM)=0.000 E(CDIH)=7.152 E(NOE )=9.235 E(SANI)=37.024 | ------------------------------------------------------------------------------- NBONDS: found 780109 intra-atom interactions NBONDS: found 780252 intra-atom interactions NBONDS: found 780173 intra-atom interactions NBONDS: found 780221 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=36893.851 E(kin)=8917.605 temperature=512.891 | | Etotal =27976.246 grad(E)=41.636 E(BOND)=3754.960 E(ANGL)=14591.162 | | E(DIHE)=2121.832 E(IMPR)=29546.121 E(VDW )=813.695 E(ELEC)=-22915.937 | | E(HARM)=0.000 E(CDIH)=5.509 E(NOE )=24.164 E(SANI)=34.738 | ------------------------------------------------------------------------------- NBONDS: found 780223 intra-atom interactions NBONDS: found 780252 intra-atom interactions NBONDS: found 780259 intra-atom interactions NBONDS: found 780153 intra-atom interactions NBONDS: found 780284 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=30434.329 E(kin)=10982.917 temperature=631.677 | | Etotal =19451.412 grad(E)=56.113 E(BOND)=4983.457 E(ANGL)=13956.843 | | E(DIHE)=2167.569 E(IMPR)=20526.686 E(VDW )=759.000 E(ELEC)=-23003.927 | | E(HARM)=0.000 E(CDIH)=2.912 E(NOE )=27.116 E(SANI)=31.755 | ------------------------------------------------------------------------------- NBONDS: found 780296 intra-atom interactions NBONDS: found 780341 intra-atom interactions NBONDS: found 780337 intra-atom interactions NBONDS: found 780306 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=23146.918 E(kin)=12334.897 temperature=709.435 | | Etotal =10812.021 grad(E)=56.677 E(BOND)=4833.279 E(ANGL)=11653.226 | | E(DIHE)=2201.109 E(IMPR)=14664.415 E(VDW )=622.188 E(ELEC)=-23233.262 | | E(HARM)=0.000 E(CDIH)=2.531 E(NOE )=33.666 E(SANI)=34.870 | ------------------------------------------------------------------------------- NBONDS: found 780299 intra-atom interactions NBONDS: found 780395 intra-atom interactions NBONDS: found 780401 intra-atom interactions NBONDS: found 780500 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=16461.815 E(kin)=11004.207 temperature=632.901 | | Etotal =5457.608 grad(E)=55.139 E(BOND)=4230.140 E(ANGL)=9776.929 | | E(DIHE)=2183.614 E(IMPR)=12201.339 E(VDW )=529.652 E(ELEC)=-23512.356 | | E(HARM)=0.000 E(CDIH)=5.697 E(NOE )=9.462 E(SANI)=33.133 | ------------------------------------------------------------------------------- NBONDS: found 780655 intra-atom interactions NBONDS: found 780748 intra-atom interactions NBONDS: found 780833 intra-atom interactions NBONDS: found 780986 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=10813.434 E(kin)=9540.616 temperature=548.724 | | Etotal =1272.818 grad(E)=55.899 E(BOND)=4373.841 E(ANGL)=9126.138 | | E(DIHE)=2199.011 E(IMPR)=8738.384 E(VDW )=582.338 E(ELEC)=-23791.089 | | E(HARM)=0.000 E(CDIH)=5.051 E(NOE )=9.760 E(SANI)=29.384 | ------------------------------------------------------------------------------- NBONDS: found 780955 intra-atom interactions NBONDS: found 781002 intra-atom interactions NBONDS: found 781187 intra-atom interactions NBONDS: found 781239 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=5422.194 E(kin)=9979.756 temperature=573.980 | | Etotal =-4557.562 grad(E)=53.087 E(BOND)=3945.378 E(ANGL)=7458.790 | | E(DIHE)=2174.997 E(IMPR)=5168.015 E(VDW )=671.280 E(ELEC)=-24033.010 | | E(HARM)=0.000 E(CDIH)=4.249 E(NOE )=21.400 E(SANI)=31.340 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 2.08720 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.04809 0.01110 0.00367 ang. mom. [amu A/ps] : 119780.48926-163262.22927-156127.39911 kin. ener. [Kcal/mol] : 1.70736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=3777.510 E(kin)=4328.499 temperature=248.951 | | Etotal =-550.989 grad(E)=58.984 E(BOND)=3945.378 E(ANGL)=8929.892 | | E(DIHE)=2174.997 E(IMPR)=7698.421 E(VDW )=671.280 E(ELEC)=-24033.010 | | E(HARM)=0.000 E(CDIH)=4.249 E(NOE )=21.400 E(SANI)=36.404 | ------------------------------------------------------------------------------- NBONDS: found 781340 intra-atom interactions NBONDS: found 781369 intra-atom interactions NBONDS: found 781291 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=227.258 E(kin)=7676.929 temperature=441.535 | | Etotal =-7449.671 grad(E)=49.169 E(BOND)=3265.012 E(ANGL)=6003.903 | | E(DIHE)=2188.415 E(IMPR)=4318.684 E(VDW )=607.060 E(ELEC)=-23880.515 | | E(HARM)=0.000 E(CDIH)=2.799 E(NOE )=8.994 E(SANI)=35.977 | ------------------------------------------------------------------------------- NBONDS: found 781306 intra-atom interactions NBONDS: found 781252 intra-atom interactions NBONDS: found 781246 intra-atom interactions NBONDS: found 781457 intra-atom interactions NBONDS: found 781601 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-3929.929 E(kin)=8786.220 temperature=505.335 | | Etotal =-12716.149 grad(E)=48.409 E(BOND)=2658.241 E(ANGL)=4693.985 | | E(DIHE)=2167.579 E(IMPR)=869.022 E(VDW )=615.466 E(ELEC)=-23777.873 | | E(HARM)=0.000 E(CDIH)=7.440 E(NOE )=9.563 E(SANI)=40.428 | ------------------------------------------------------------------------------- NBONDS: found 781647 intra-atom interactions NBONDS: found 781610 intra-atom interactions NBONDS: found 781580 intra-atom interactions NBONDS: found 781528 intra-atom interactions NBONDS: found 781560 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7088.965 E(kin)=6705.749 temperature=385.678 | | Etotal =-13794.713 grad(E)=45.334 E(BOND)=2645.431 E(ANGL)=4110.034 | | E(DIHE)=2148.117 E(IMPR)=584.395 E(VDW )=611.745 E(ELEC)=-23944.102 | | E(HARM)=0.000 E(CDIH)=5.863 E(NOE )=6.186 E(SANI)=37.616 | ------------------------------------------------------------------------------- NBONDS: found 781546 intra-atom interactions NBONDS: found 781637 intra-atom interactions NBONDS: found 781814 intra-atom interactions NBONDS: found 781844 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9220.070 E(kin)=6255.274 temperature=359.769 | | Etotal =-15475.344 grad(E)=42.835 E(BOND)=2102.986 E(ANGL)=3236.523 | | E(DIHE)=2142.464 E(IMPR)=480.228 E(VDW )=557.193 E(ELEC)=-24046.251 | | E(HARM)=0.000 E(CDIH)=7.834 E(NOE )=6.694 E(SANI)=36.986 | ------------------------------------------------------------------------------- NBONDS: found 781973 intra-atom interactions NBONDS: found 782104 intra-atom interactions NBONDS: found 782241 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-10588.090 E(kin)=5164.094 temperature=297.010 | | Etotal =-15752.184 grad(E)=43.786 E(BOND)=2460.343 E(ANGL)=2839.546 | | E(DIHE)=2120.785 E(IMPR)=532.685 E(VDW )=533.403 E(ELEC)=-24294.985 | | E(HARM)=0.000 E(CDIH)=7.819 E(NOE )=11.808 E(SANI)=36.412 | ------------------------------------------------------------------------------- NBONDS: found 782289 intra-atom interactions NBONDS: found 782444 intra-atom interactions NBONDS: found 782658 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11458.707 E(kin)=4898.601 temperature=281.740 | | Etotal =-16357.309 grad(E)=42.455 E(BOND)=2210.759 E(ANGL)=2670.298 | | E(DIHE)=2130.539 E(IMPR)=392.300 E(VDW )=606.888 E(ELEC)=-24413.701 | | E(HARM)=0.000 E(CDIH)=3.889 E(NOE )=8.236 E(SANI)=33.483 | ------------------------------------------------------------------------------- NBONDS: found 782868 intra-atom interactions NBONDS: found 783144 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12100.690 E(kin)=4869.101 temperature=280.044 | | Etotal =-16969.792 grad(E)=39.646 E(BOND)=2249.490 E(ANGL)=2237.755 | | E(DIHE)=2085.763 E(IMPR)=346.085 E(VDW )=692.291 E(ELEC)=-24627.418 | | E(HARM)=0.000 E(CDIH)=4.647 E(NOE )=6.384 E(SANI)=35.211 | ------------------------------------------------------------------------------- NBONDS: found 783397 intra-atom interactions NBONDS: found 783934 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12512.810 E(kin)=4698.721 temperature=270.244 | | Etotal =-17211.532 grad(E)=37.436 E(BOND)=1959.654 E(ANGL)=2291.648 | | E(DIHE)=2082.926 E(IMPR)=416.253 E(VDW )=741.330 E(ELEC)=-24746.781 | | E(HARM)=0.000 E(CDIH)=3.507 E(NOE )=7.636 E(SANI)=32.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.08098 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.01096 0.02361 0.01488 ang. mom. [amu A/ps] :-188018.97392 24346.20073 34351.19187 kin. ener. [Kcal/mol] : 0.62660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-12857.433 E(kin)=3855.470 temperature=221.745 | | Etotal =-16712.902 grad(E)=41.340 E(BOND)=1959.654 E(ANGL)=2733.893 | | E(DIHE)=2082.926 E(IMPR)=467.418 E(VDW )=741.330 E(ELEC)=-24746.781 | | E(HARM)=0.000 E(CDIH)=3.507 E(NOE )=7.636 E(SANI)=37.515 | ------------------------------------------------------------------------------- NBONDS: found 784064 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13571.414 E(kin)=3998.134 temperature=229.951 | | Etotal =-17569.548 grad(E)=36.439 E(BOND)=1847.765 E(ANGL)=1918.315 | | E(DIHE)=2071.541 E(IMPR)=324.865 E(VDW )=829.341 E(ELEC)=-24610.560 | | E(HARM)=0.000 E(CDIH)=3.076 E(NOE )=7.190 E(SANI)=38.920 | ------------------------------------------------------------------------------- NBONDS: found 784084 intra-atom interactions NBONDS: found 784261 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13728.657 E(kin)=4036.168 temperature=232.138 | | Etotal =-17764.825 grad(E)=33.637 E(BOND)=1541.070 E(ANGL)=1778.856 | | E(DIHE)=2088.624 E(IMPR)=302.797 E(VDW )=840.391 E(ELEC)=-24366.483 | | E(HARM)=0.000 E(CDIH)=5.036 E(NOE )=3.780 E(SANI)=41.105 | ------------------------------------------------------------------------------- NBONDS: found 784347 intra-atom interactions NBONDS: found 784494 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13750.699 E(kin)=4074.370 temperature=234.335 | | Etotal =-17825.069 grad(E)=33.821 E(BOND)=1790.018 E(ANGL)=1537.507 | | E(DIHE)=2084.676 E(IMPR)=297.536 E(VDW )=744.070 E(ELEC)=-24329.772 | | E(HARM)=0.000 E(CDIH)=3.745 E(NOE )=4.344 E(SANI)=42.808 | ------------------------------------------------------------------------------- NBONDS: found 784602 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13777.069 E(kin)=3809.861 temperature=219.122 | | Etotal =-17586.931 grad(E)=35.210 E(BOND)=1564.278 E(ANGL)=1853.641 | | E(DIHE)=2083.523 E(IMPR)=333.509 E(VDW )=689.638 E(ELEC)=-24161.542 | | E(HARM)=0.000 E(CDIH)=5.187 E(NOE )=2.653 E(SANI)=42.181 | ------------------------------------------------------------------------------- NBONDS: found 784722 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13837.072 E(kin)=3813.510 temperature=219.332 | | Etotal =-17650.583 grad(E)=34.148 E(BOND)=1823.629 E(ANGL)=1613.088 | | E(DIHE)=2078.913 E(IMPR)=344.881 E(VDW )=649.478 E(ELEC)=-24207.202 | | E(HARM)=0.000 E(CDIH)=3.472 E(NOE )=2.883 E(SANI)=40.275 | ------------------------------------------------------------------------------- NBONDS: found 785043 intra-atom interactions NBONDS: found 785308 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13875.326 E(kin)=4071.201 temperature=234.153 | | Etotal =-17946.526 grad(E)=33.103 E(BOND)=1631.355 E(ANGL)=1627.165 | | E(DIHE)=2071.868 E(IMPR)=280.702 E(VDW )=653.345 E(ELEC)=-24261.967 | | E(HARM)=0.000 E(CDIH)=4.023 E(NOE )=4.975 E(SANI)=42.007 | ------------------------------------------------------------------------------- NBONDS: found 785733 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13952.526 E(kin)=3831.919 temperature=220.391 | | Etotal =-17784.446 grad(E)=35.261 E(BOND)=1871.007 E(ANGL)=1670.407 | | E(DIHE)=2071.896 E(IMPR)=285.609 E(VDW )=678.611 E(ELEC)=-24410.503 | | E(HARM)=0.000 E(CDIH)=6.166 E(NOE )=5.063 E(SANI)=37.298 | ------------------------------------------------------------------------------- NBONDS: found 786276 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14034.498 E(kin)=4177.731 temperature=240.280 | | Etotal =-18212.229 grad(E)=33.227 E(BOND)=1591.708 E(ANGL)=1535.901 | | E(DIHE)=2069.478 E(IMPR)=305.802 E(VDW )=727.833 E(ELEC)=-24490.131 | | E(HARM)=0.000 E(CDIH)=4.703 E(NOE )=6.169 E(SANI)=36.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.06791 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.01322 0.01624 -0.00281 ang. mom. [amu A/ps] : 227678.38391 43266.37315 -47085.37320 kin. ener. [Kcal/mol] : 0.31133 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-14633.369 E(kin)=3401.348 temperature=195.627 | | Etotal =-18034.717 grad(E)=35.226 E(BOND)=1591.708 E(ANGL)=1707.547 | | E(DIHE)=2069.478 E(IMPR)=305.802 E(VDW )=727.833 E(ELEC)=-24490.131 | | E(HARM)=0.000 E(CDIH)=4.703 E(NOE )=6.169 E(SANI)=42.173 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14881.645 E(kin)=3415.522 temperature=196.442 | | Etotal =-18297.167 grad(E)=32.394 E(BOND)=1570.502 E(ANGL)=1323.703 | | E(DIHE)=2072.809 E(IMPR)=279.390 E(VDW )=773.666 E(ELEC)=-24376.133 | | E(HARM)=0.000 E(CDIH)=7.472 E(NOE )=5.129 E(SANI)=46.294 | ------------------------------------------------------------------------------- NBONDS: found 786731 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14898.264 E(kin)=3535.181 temperature=203.324 | | Etotal =-18433.445 grad(E)=30.901 E(BOND)=1363.945 E(ANGL)=1261.698 | | E(DIHE)=2076.443 E(IMPR)=264.832 E(VDW )=780.117 E(ELEC)=-24241.029 | | E(HARM)=0.000 E(CDIH)=5.058 E(NOE )=9.486 E(SANI)=46.006 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14877.181 E(kin)=3603.127 temperature=207.232 | | Etotal =-18480.308 grad(E)=30.427 E(BOND)=1436.519 E(ANGL)=1125.487 | | E(DIHE)=2082.863 E(IMPR)=256.591 E(VDW )=770.185 E(ELEC)=-24212.451 | | E(HARM)=0.000 E(CDIH)=5.194 E(NOE )=10.925 E(SANI)=44.379 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14869.455 E(kin)=3422.987 temperature=196.871 | | Etotal =-18292.442 grad(E)=32.086 E(BOND)=1429.767 E(ANGL)=1379.132 | | E(DIHE)=2083.115 E(IMPR)=257.783 E(VDW )=783.990 E(ELEC)=-24283.999 | | E(HARM)=0.000 E(CDIH)=6.212 E(NOE )=6.036 E(SANI)=45.522 | ------------------------------------------------------------------------------- NBONDS: found 787436 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14917.176 E(kin)=3389.584 temperature=194.950 | | Etotal =-18306.761 grad(E)=31.834 E(BOND)=1558.910 E(ANGL)=1282.371 | | E(DIHE)=2083.984 E(IMPR)=285.269 E(VDW )=794.360 E(ELEC)=-24370.560 | | E(HARM)=0.000 E(CDIH)=3.013 E(NOE )=5.642 E(SANI)=50.250 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14931.224 E(kin)=3452.015 temperature=198.541 | | Etotal =-18383.239 grad(E)=31.349 E(BOND)=1525.298 E(ANGL)=1281.230 | | E(DIHE)=2085.286 E(IMPR)=285.995 E(VDW )=831.787 E(ELEC)=-24444.825 | | E(HARM)=0.000 E(CDIH)=4.183 E(NOE )=4.008 E(SANI)=43.799 | ------------------------------------------------------------------------------- NBONDS: found 788356 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14991.578 E(kin)=3469.598 temperature=199.552 | | Etotal =-18461.176 grad(E)=31.617 E(BOND)=1497.542 E(ANGL)=1253.489 | | E(DIHE)=2082.707 E(IMPR)=257.398 E(VDW )=873.322 E(ELEC)=-24485.833 | | E(HARM)=0.000 E(CDIH)=8.177 E(NOE )=6.127 E(SANI)=45.895 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15060.553 E(kin)=3766.344 temperature=216.619 | | Etotal =-18826.897 grad(E)=29.453 E(BOND)=1401.431 E(ANGL)=1125.734 | | E(DIHE)=2076.082 E(IMPR)=239.736 E(VDW )=877.438 E(ELEC)=-24609.147 | | E(HARM)=0.000 E(CDIH)=6.364 E(NOE )=8.263 E(SANI)=47.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.08310 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.02285 -0.01255 0.00751 ang. mom. [amu A/ps] : 32474.56179 307491.68625 87808.34141 kin. ener. [Kcal/mol] : 0.51300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-15731.108 E(kin)=3088.161 temperature=177.614 | | Etotal =-18819.269 grad(E)=29.457 E(BOND)=1401.431 E(ANGL)=1125.734 | | E(DIHE)=2076.082 E(IMPR)=239.736 E(VDW )=877.438 E(ELEC)=-24609.147 | | E(HARM)=0.000 E(CDIH)=6.364 E(NOE )=8.263 E(SANI)=54.831 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15859.556 E(kin)=2996.196 temperature=172.325 | | Etotal =-18855.752 grad(E)=28.644 E(BOND)=1403.880 E(ANGL)=1056.044 | | E(DIHE)=2069.865 E(IMPR)=206.031 E(VDW )=856.464 E(ELEC)=-24515.263 | | E(HARM)=0.000 E(CDIH)=5.998 E(NOE )=5.683 E(SANI)=55.546 | ------------------------------------------------------------------------------- NBONDS: found 788844 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15891.849 E(kin)=3038.395 temperature=174.752 | | Etotal =-18930.244 grad(E)=28.040 E(BOND)=1319.166 E(ANGL)=1063.976 | | E(DIHE)=2071.663 E(IMPR)=214.595 E(VDW )=851.659 E(ELEC)=-24509.116 | | E(HARM)=0.000 E(CDIH)=3.918 E(NOE )=4.038 E(SANI)=49.857 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15878.330 E(kin)=3055.579 temperature=175.740 | | Etotal =-18933.909 grad(E)=27.332 E(BOND)=1329.031 E(ANGL)=969.215 | | E(DIHE)=2069.382 E(IMPR)=207.204 E(VDW )=870.547 E(ELEC)=-24443.060 | | E(HARM)=0.000 E(CDIH)=3.633 E(NOE )=6.177 E(SANI)=53.963 | ------------------------------------------------------------------------------- NBONDS: found 788914 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15863.532 E(kin)=3015.186 temperature=173.417 | | Etotal =-18878.718 grad(E)=28.292 E(BOND)=1280.478 E(ANGL)=1075.892 | | E(DIHE)=2065.109 E(IMPR)=202.948 E(VDW )=861.276 E(ELEC)=-24422.546 | | E(HARM)=0.000 E(CDIH)=6.052 E(NOE )=5.123 E(SANI)=46.949 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15880.989 E(kin)=3015.623 temperature=173.442 | | Etotal =-18896.612 grad(E)=27.983 E(BOND)=1345.811 E(ANGL)=1005.239 | | E(DIHE)=2062.882 E(IMPR)=219.654 E(VDW )=838.481 E(ELEC)=-24427.318 | | E(HARM)=0.000 E(CDIH)=5.164 E(NOE )=6.805 E(SANI)=46.670 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15893.987 E(kin)=3081.882 temperature=177.253 | | Etotal =-18975.869 grad(E)=27.736 E(BOND)=1276.077 E(ANGL)=1033.164 | | E(DIHE)=2066.990 E(IMPR)=225.224 E(VDW )=852.534 E(ELEC)=-24487.169 | | E(HARM)=0.000 E(CDIH)=5.424 E(NOE )=6.733 E(SANI)=45.155 | ------------------------------------------------------------------------------- NBONDS: found 789317 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15925.816 E(kin)=2994.823 temperature=172.246 | | Etotal =-18920.639 grad(E)=28.281 E(BOND)=1372.876 E(ANGL)=1066.380 | | E(DIHE)=2065.878 E(IMPR)=211.303 E(VDW )=874.541 E(ELEC)=-24570.746 | | E(HARM)=0.000 E(CDIH)=5.728 E(NOE )=5.288 E(SANI)=48.113 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15979.055 E(kin)=3102.662 temperature=178.448 | | Etotal =-19081.717 grad(E)=27.728 E(BOND)=1321.635 E(ANGL)=1033.214 | | E(DIHE)=2066.542 E(IMPR)=202.241 E(VDW )=841.419 E(ELEC)=-24605.217 | | E(HARM)=0.000 E(CDIH)=3.045 E(NOE )=6.478 E(SANI)=48.924 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 1.01970 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.00004 -0.00812 0.00016 ang. mom. [amu A/ps] : 30964.49043 66471.97384 -59846.06316 kin. ener. [Kcal/mol] : 0.04597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-16489.045 E(kin)=2584.767 temperature=148.662 | | Etotal =-19073.812 grad(E)=27.730 E(BOND)=1321.635 E(ANGL)=1033.214 | | E(DIHE)=2066.542 E(IMPR)=202.241 E(VDW )=841.419 E(ELEC)=-24605.217 | | E(HARM)=0.000 E(CDIH)=3.045 E(NOE )=6.478 E(SANI)=56.830 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16598.522 E(kin)=2631.660 temperature=151.359 | | Etotal =-19230.181 grad(E)=26.424 E(BOND)=1243.544 E(ANGL)=938.695 | | E(DIHE)=2065.193 E(IMPR)=183.396 E(VDW )=861.270 E(ELEC)=-24583.198 | | E(HARM)=0.000 E(CDIH)=4.099 E(NOE )=5.880 E(SANI)=50.941 | ------------------------------------------------------------------------------- NBONDS: found 789713 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16657.617 E(kin)=2606.368 temperature=149.904 | | Etotal =-19263.985 grad(E)=26.578 E(BOND)=1179.453 E(ANGL)=909.161 | | E(DIHE)=2066.178 E(IMPR)=202.576 E(VDW )=859.044 E(ELEC)=-24545.298 | | E(HARM)=0.000 E(CDIH)=6.661 E(NOE )=4.816 E(SANI)=53.424 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16694.947 E(kin)=2666.239 temperature=153.347 | | Etotal =-19361.186 grad(E)=25.594 E(BOND)=1226.540 E(ANGL)=842.268 | | E(DIHE)=2060.862 E(IMPR)=182.022 E(VDW )=854.148 E(ELEC)=-24585.667 | | E(HARM)=0.000 E(CDIH)=3.859 E(NOE )=5.908 E(SANI)=48.873 | ------------------------------------------------------------------------------- NBONDS: found 790117 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16730.316 E(kin)=2622.004 temperature=150.803 | | Etotal =-19352.320 grad(E)=26.198 E(BOND)=1184.982 E(ANGL)=940.791 | | E(DIHE)=2053.455 E(IMPR)=186.032 E(VDW )=862.061 E(ELEC)=-24639.119 | | E(HARM)=0.000 E(CDIH)=4.073 E(NOE )=4.921 E(SANI)=50.483 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16768.543 E(kin)=2645.661 temperature=152.164 | | Etotal =-19414.204 grad(E)=25.630 E(BOND)=1233.593 E(ANGL)=886.023 | | E(DIHE)=2050.719 E(IMPR)=191.907 E(VDW )=897.628 E(ELEC)=-24738.246 | | E(HARM)=0.000 E(CDIH)=3.177 E(NOE )=7.439 E(SANI)=53.556 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16791.669 E(kin)=2663.126 temperature=153.168 | | Etotal =-19454.794 grad(E)=25.505 E(BOND)=1195.543 E(ANGL)=881.029 | | E(DIHE)=2050.689 E(IMPR)=204.331 E(VDW )=929.526 E(ELEC)=-24774.413 | | E(HARM)=0.000 E(CDIH)=4.096 E(NOE )=4.344 E(SANI)=50.061 | ------------------------------------------------------------------------------- NBONDS: found 791021 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16847.490 E(kin)=2623.613 temperature=150.896 | | Etotal =-19471.103 grad(E)=26.104 E(BOND)=1210.755 E(ANGL)=913.073 | | E(DIHE)=2056.606 E(IMPR)=185.210 E(VDW )=926.816 E(ELEC)=-24829.801 | | E(HARM)=0.000 E(CDIH)=5.126 E(NOE )=5.182 E(SANI)=55.931 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16910.347 E(kin)=2596.409 temperature=149.331 | | Etotal =-19506.756 grad(E)=26.048 E(BOND)=1191.517 E(ANGL)=890.555 | | E(DIHE)=2055.808 E(IMPR)=183.141 E(VDW )=958.804 E(ELEC)=-24851.125 | | E(HARM)=0.000 E(CDIH)=5.473 E(NOE )=5.533 E(SANI)=53.538 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.995541 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.00801 -0.00143 0.01728 ang. mom. [amu A/ps] : -70270.18794 72707.72964 212136.10782 kin. ener. [Kcal/mol] : 0.25437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-17319.756 E(kin)=2178.349 temperature=125.287 | | Etotal =-19498.105 grad(E)=26.053 E(BOND)=1191.517 E(ANGL)=890.555 | | E(DIHE)=2055.808 E(IMPR)=183.141 E(VDW )=958.804 E(ELEC)=-24851.125 | | E(HARM)=0.000 E(CDIH)=5.473 E(NOE )=5.533 E(SANI)=62.189 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17467.851 E(kin)=2260.959 temperature=130.038 | | Etotal =-19728.810 grad(E)=24.110 E(BOND)=1133.821 E(ANGL)=796.001 | | E(DIHE)=2057.683 E(IMPR)=160.808 E(VDW )=932.999 E(ELEC)=-24884.748 | | E(HARM)=0.000 E(CDIH)=6.197 E(NOE )=4.755 E(SANI)=63.674 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17565.133 E(kin)=2218.569 temperature=127.600 | | Etotal =-19783.702 grad(E)=24.065 E(BOND)=1140.061 E(ANGL)=806.714 | | E(DIHE)=2055.157 E(IMPR)=162.794 E(VDW )=916.308 E(ELEC)=-24933.089 | | E(HARM)=0.000 E(CDIH)=5.615 E(NOE )=4.155 E(SANI)=58.583 | ------------------------------------------------------------------------------- NBONDS: found 791801 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17634.792 E(kin)=2255.526 temperature=129.725 | | Etotal =-19890.318 grad(E)=23.362 E(BOND)=1124.094 E(ANGL)=756.409 | | E(DIHE)=2050.069 E(IMPR)=160.638 E(VDW )=888.120 E(ELEC)=-24941.616 | | E(HARM)=0.000 E(CDIH)=5.489 E(NOE )=5.882 E(SANI)=60.598 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17695.661 E(kin)=2211.129 temperature=127.172 | | Etotal =-19906.789 grad(E)=23.629 E(BOND)=1100.275 E(ANGL)=776.163 | | E(DIHE)=2048.167 E(IMPR)=172.047 E(VDW )=869.800 E(ELEC)=-24938.019 | | E(HARM)=0.000 E(CDIH)=4.470 E(NOE )=4.573 E(SANI)=55.735 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17732.551 E(kin)=2186.744 temperature=125.769 | | Etotal =-19919.295 grad(E)=23.639 E(BOND)=1077.104 E(ANGL)=741.674 | | E(DIHE)=2047.612 E(IMPR)=160.974 E(VDW )=886.745 E(ELEC)=-24894.890 | | E(HARM)=0.000 E(CDIH)=3.103 E(NOE )=4.912 E(SANI)=53.471 | ------------------------------------------------------------------------------- NBONDS: found 792849 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17755.117 E(kin)=2203.791 temperature=126.750 | | Etotal =-19958.908 grad(E)=23.299 E(BOND)=1064.079 E(ANGL)=742.600 | | E(DIHE)=2049.683 E(IMPR)=169.499 E(VDW )=919.683 E(ELEC)=-24968.908 | | E(HARM)=0.000 E(CDIH)=5.821 E(NOE )=3.543 E(SANI)=55.091 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17796.425 E(kin)=2192.606 temperature=126.107 | | Etotal =-19989.031 grad(E)=23.364 E(BOND)=1060.564 E(ANGL)=745.621 | | E(DIHE)=2048.209 E(IMPR)=168.813 E(VDW )=982.376 E(ELEC)=-25056.544 | | E(HARM)=0.000 E(CDIH)=4.901 E(NOE )=4.301 E(SANI)=52.729 | ------------------------------------------------------------------------------- NBONDS: found 793973 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17832.466 E(kin)=2144.408 temperature=123.334 | | Etotal =-19976.873 grad(E)=23.882 E(BOND)=1126.166 E(ANGL)=796.253 | | E(DIHE)=2043.320 E(IMPR)=171.835 E(VDW )=1003.009 E(ELEC)=-25181.856 | | E(HARM)=0.000 E(CDIH)=3.022 E(NOE )=2.589 E(SANI)=58.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.986676 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.00965 0.00756 -0.00355 ang. mom. [amu A/ps] : -75853.28837 -60000.89596 -10264.08799 kin. ener. [Kcal/mol] : 0.11360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-18243.055 E(kin)=1724.319 temperature=99.173 | | Etotal =-19967.374 grad(E)=23.889 E(BOND)=1126.166 E(ANGL)=796.253 | | E(DIHE)=2043.320 E(IMPR)=171.835 E(VDW )=1003.009 E(ELEC)=-25181.856 | | E(HARM)=0.000 E(CDIH)=3.022 E(NOE )=2.589 E(SANI)=68.287 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18360.628 E(kin)=1818.911 temperature=104.614 | | Etotal =-20179.539 grad(E)=21.535 E(BOND)=1026.535 E(ANGL)=673.485 | | E(DIHE)=2043.467 E(IMPR)=155.217 E(VDW )=980.093 E(ELEC)=-25131.338 | | E(HARM)=0.000 E(CDIH)=6.521 E(NOE )=3.587 E(SANI)=62.894 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18459.493 E(kin)=1796.067 temperature=103.300 | | Etotal =-20255.560 grad(E)=21.885 E(BOND)=1006.481 E(ANGL)=680.287 | | E(DIHE)=2045.129 E(IMPR)=151.500 E(VDW )=915.084 E(ELEC)=-25126.406 | | E(HARM)=0.000 E(CDIH)=7.847 E(NOE )=4.346 E(SANI)=60.173 | ------------------------------------------------------------------------------- NBONDS: found 794057 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18536.624 E(kin)=1800.701 temperature=103.566 | | Etotal =-20337.324 grad(E)=21.393 E(BOND)=997.654 E(ANGL)=636.523 | | E(DIHE)=2041.662 E(IMPR)=140.126 E(VDW )=914.320 E(ELEC)=-25136.408 | | E(HARM)=0.000 E(CDIH)=4.620 E(NOE )=5.404 E(SANI)=58.774 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18599.773 E(kin)=1781.518 temperature=102.463 | | Etotal =-20381.291 grad(E)=21.182 E(BOND)=1002.809 E(ANGL)=661.600 | | E(DIHE)=2039.832 E(IMPR)=144.450 E(VDW )=927.248 E(ELEC)=-25223.927 | | E(HARM)=0.000 E(CDIH)=4.596 E(NOE )=4.724 E(SANI)=57.378 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18649.115 E(kin)=1775.884 temperature=102.139 | | Etotal =-20424.999 grad(E)=20.958 E(BOND)=1006.700 E(ANGL)=656.433 | | E(DIHE)=2041.574 E(IMPR)=135.684 E(VDW )=954.451 E(ELEC)=-25288.350 | | E(HARM)=0.000 E(CDIH)=4.422 E(NOE )=4.816 E(SANI)=59.271 | ------------------------------------------------------------------------------- NBONDS: found 795116 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18681.221 E(kin)=1763.885 temperature=101.449 | | Etotal =-20445.105 grad(E)=20.794 E(BOND)=998.380 E(ANGL)=641.531 | | E(DIHE)=2050.231 E(IMPR)=139.168 E(VDW )=977.976 E(ELEC)=-25321.307 | | E(HARM)=0.000 E(CDIH)=4.418 E(NOE )=6.013 E(SANI)=58.485 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18717.520 E(kin)=1765.337 temperature=101.532 | | Etotal =-20482.857 grad(E)=20.805 E(BOND)=999.959 E(ANGL)=621.448 | | E(DIHE)=2049.146 E(IMPR)=134.352 E(VDW )=1000.580 E(ELEC)=-25361.670 | | E(HARM)=0.000 E(CDIH)=5.048 E(NOE )=5.182 E(SANI)=63.097 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18742.466 E(kin)=1710.290 temperature=98.366 | | Etotal =-20452.756 grad(E)=21.548 E(BOND)=973.838 E(ANGL)=668.866 | | E(DIHE)=2048.480 E(IMPR)=147.910 E(VDW )=1003.929 E(ELEC)=-25367.421 | | E(HARM)=0.000 E(CDIH)=4.026 E(NOE )=5.438 E(SANI)=62.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.983664 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.01089 0.01162 0.01367 ang. mom. [amu A/ps] : 113133.21881 -40192.66340 82408.43779 kin. ener. [Kcal/mol] : 0.30712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-19146.926 E(kin)=1295.782 temperature=74.526 | | Etotal =-20442.708 grad(E)=21.552 E(BOND)=973.838 E(ANGL)=668.866 | | E(DIHE)=2048.480 E(IMPR)=147.910 E(VDW )=1003.929 E(ELEC)=-25367.421 | | E(HARM)=0.000 E(CDIH)=4.026 E(NOE )=5.438 E(SANI)=72.227 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19279.543 E(kin)=1425.841 temperature=82.006 | | Etotal =-20705.384 grad(E)=18.977 E(BOND)=909.141 E(ANGL)=558.322 | | E(DIHE)=2046.558 E(IMPR)=132.541 E(VDW )=997.189 E(ELEC)=-25428.225 | | E(HARM)=0.000 E(CDIH)=3.041 E(NOE )=4.768 E(SANI)=71.280 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19387.089 E(kin)=1368.380 temperature=78.702 | | Etotal =-20755.470 grad(E)=19.081 E(BOND)=928.038 E(ANGL)=564.401 | | E(DIHE)=2044.360 E(IMPR)=133.319 E(VDW )=995.535 E(ELEC)=-25496.059 | | E(HARM)=0.000 E(CDIH)=3.871 E(NOE )=5.023 E(SANI)=66.042 | ------------------------------------------------------------------------------- NBONDS: found 796543 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19463.691 E(kin)=1373.644 temperature=79.004 | | Etotal =-20837.336 grad(E)=18.668 E(BOND)=918.774 E(ANGL)=552.178 | | E(DIHE)=2038.979 E(IMPR)=124.205 E(VDW )=1005.052 E(ELEC)=-25551.696 | | E(HARM)=0.000 E(CDIH)=3.908 E(NOE )=4.961 E(SANI)=66.304 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19523.933 E(kin)=1341.441 temperature=77.152 | | Etotal =-20865.374 grad(E)=18.511 E(BOND)=896.642 E(ANGL)=564.069 | | E(DIHE)=2037.159 E(IMPR)=130.584 E(VDW )=1026.418 E(ELEC)=-25590.306 | | E(HARM)=0.000 E(CDIH)=4.129 E(NOE )=3.944 E(SANI)=61.987 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19570.184 E(kin)=1330.505 temperature=76.523 | | Etotal =-20900.689 grad(E)=18.474 E(BOND)=869.752 E(ANGL)=517.266 | | E(DIHE)=2040.422 E(IMPR)=132.103 E(VDW )=1048.162 E(ELEC)=-25578.046 | | E(HARM)=0.000 E(CDIH)=3.441 E(NOE )=4.498 E(SANI)=61.714 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19597.057 E(kin)=1307.322 temperature=75.190 | | Etotal =-20904.379 grad(E)=18.259 E(BOND)=874.089 E(ANGL)=529.393 | | E(DIHE)=2039.033 E(IMPR)=129.422 E(VDW )=1056.666 E(ELEC)=-25606.481 | | E(HARM)=0.000 E(CDIH)=6.596 E(NOE )=4.108 E(SANI)=62.795 | ------------------------------------------------------------------------------- NBONDS: found 797888 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19622.176 E(kin)=1319.642 temperature=75.899 | | Etotal =-20941.818 grad(E)=18.300 E(BOND)=867.252 E(ANGL)=530.996 | | E(DIHE)=2034.652 E(IMPR)=128.642 E(VDW )=1086.215 E(ELEC)=-25662.361 | | E(HARM)=0.000 E(CDIH)=5.536 E(NOE )=3.390 E(SANI)=63.861 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19641.138 E(kin)=1272.720 temperature=73.200 | | Etotal =-20913.858 grad(E)=18.700 E(BOND)=904.805 E(ANGL)=559.889 | | E(DIHE)=2032.035 E(IMPR)=129.805 E(VDW )=1105.353 E(ELEC)=-25719.074 | | E(HARM)=0.000 E(CDIH)=3.159 E(NOE )=2.781 E(SANI)=67.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.975998 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : 0.00091 0.00332 0.00781 ang. mom. [amu A/ps] : 38473.68636 14459.16748 -89881.48693 kin. ener. [Kcal/mol] : 0.05081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-20024.827 E(kin)=878.142 temperature=50.506 | | Etotal =-20902.969 grad(E)=18.707 E(BOND)=904.805 E(ANGL)=559.889 | | E(DIHE)=2032.035 E(IMPR)=129.805 E(VDW )=1105.353 E(ELEC)=-25719.074 | | E(HARM)=0.000 E(CDIH)=3.159 E(NOE )=2.781 E(SANI)=78.278 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20160.508 E(kin)=985.604 temperature=56.687 | | Etotal =-21146.112 grad(E)=16.036 E(BOND)=803.349 E(ANGL)=461.350 | | E(DIHE)=2034.075 E(IMPR)=114.953 E(VDW )=1085.312 E(ELEC)=-25723.593 | | E(HARM)=0.000 E(CDIH)=4.301 E(NOE )=2.800 E(SANI)=71.340 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20271.478 E(kin)=940.539 temperature=54.095 | | Etotal =-21212.017 grad(E)=15.949 E(BOND)=822.129 E(ANGL)=447.089 | | E(DIHE)=2032.100 E(IMPR)=121.183 E(VDW )=1051.362 E(ELEC)=-25761.395 | | E(HARM)=0.000 E(CDIH)=4.500 E(NOE )=3.185 E(SANI)=67.829 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20361.768 E(kin)=944.637 temperature=54.330 | | Etotal =-21306.405 grad(E)=15.641 E(BOND)=772.653 E(ANGL)=433.301 | | E(DIHE)=2031.779 E(IMPR)=115.668 E(VDW )=1055.319 E(ELEC)=-25788.491 | | E(HARM)=0.000 E(CDIH)=2.627 E(NOE )=3.653 E(SANI)=67.087 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20435.356 E(kin)=919.607 temperature=52.891 | | Etotal =-21354.963 grad(E)=15.134 E(BOND)=796.911 E(ANGL)=431.009 | | E(DIHE)=2030.593 E(IMPR)=108.284 E(VDW )=1084.314 E(ELEC)=-25881.868 | | E(HARM)=0.000 E(CDIH)=3.555 E(NOE )=3.291 E(SANI)=68.948 | ------------------------------------------------------------------------------- NBONDS: found 799683 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20484.455 E(kin)=907.242 temperature=52.180 | | Etotal =-21391.697 grad(E)=14.900 E(BOND)=781.035 E(ANGL)=426.311 | | E(DIHE)=2034.144 E(IMPR)=107.372 E(VDW )=1123.391 E(ELEC)=-25942.823 | | E(HARM)=0.000 E(CDIH)=4.144 E(NOE )=4.249 E(SANI)=70.479 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20514.871 E(kin)=882.720 temperature=50.769 | | Etotal =-21397.591 grad(E)=14.993 E(BOND)=792.332 E(ANGL)=426.992 | | E(DIHE)=2035.684 E(IMPR)=111.722 E(VDW )=1147.601 E(ELEC)=-25990.884 | | E(HARM)=0.000 E(CDIH)=4.219 E(NOE )=4.951 E(SANI)=69.792 | ------------------------------------------------------------------------------- NBONDS: found 800529 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20540.366 E(kin)=891.067 temperature=51.249 | | Etotal =-21431.433 grad(E)=14.531 E(BOND)=764.779 E(ANGL)=407.015 | | E(DIHE)=2035.708 E(IMPR)=107.267 E(VDW )=1146.481 E(ELEC)=-25972.716 | | E(HARM)=0.000 E(CDIH)=3.069 E(NOE )=4.481 E(SANI)=72.484 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20553.802 E(kin)=837.100 temperature=48.145 | | Etotal =-21390.902 grad(E)=15.512 E(BOND)=774.129 E(ANGL)=433.767 | | E(DIHE)=2033.924 E(IMPR)=108.225 E(VDW )=1150.381 E(ELEC)=-25971.598 | | E(HARM)=0.000 E(CDIH)=2.946 E(NOE )=4.963 E(SANI)=72.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.962907 (real) CNSsolve> if ($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 5833 SELRPN: 2282 atoms have been selected out of 5833 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5833 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5833 SELRPN: 0 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 SELRPN: 134 atoms have been selected out of 5833 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5833 atoms have been selected out of 5833 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] : -0.48611 -2.10398 0.77287 velocity [A/ps] : -0.00451 0.00009 0.01149 ang. mom. [amu A/ps] : -24030.73874-162634.15918 -46848.22387 kin. ener. [Kcal/mol] : 0.10619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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)=-20937.931 E(kin)=441.278 temperature=25.380 | | Etotal =-21379.209 grad(E)=15.521 E(BOND)=774.129 E(ANGL)=433.767 | | E(DIHE)=2033.924 E(IMPR)=108.225 E(VDW )=1150.381 E(ELEC)=-25971.598 | | E(HARM)=0.000 E(CDIH)=2.946 E(NOE )=4.963 E(SANI)=84.054 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21066.820 E(kin)=559.621 temperature=32.186 | | Etotal =-21626.440 grad(E)=12.169 E(BOND)=695.906 E(ANGL)=341.361 | | E(DIHE)=2033.076 E(IMPR)=97.856 E(VDW )=1139.433 E(ELEC)=-26021.823 | | E(HARM)=0.000 E(CDIH)=3.118 E(NOE )=4.874 E(SANI)=79.759 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21180.828 E(kin)=504.948 temperature=29.042 | | Etotal =-21685.775 grad(E)=12.257 E(BOND)=723.268 E(ANGL)=351.012 | | E(DIHE)=2028.714 E(IMPR)=101.231 E(VDW )=1129.662 E(ELEC)=-26102.476 | | E(HARM)=0.000 E(CDIH)=3.312 E(NOE )=3.513 E(SANI)=75.988 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21269.070 E(kin)=510.376 temperature=29.354 | | Etotal =-21779.446 grad(E)=11.466 E(BOND)=680.327 E(ANGL)=341.449 | | E(DIHE)=2024.745 E(IMPR)=92.958 E(VDW )=1119.786 E(ELEC)=-26122.119 | | E(HARM)=0.000 E(CDIH)=3.341 E(NOE )=3.446 E(SANI)=76.621 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21337.483 E(kin)=484.552 temperature=27.869 | | Etotal =-21822.035 grad(E)=11.119 E(BOND)=693.224 E(ANGL)=319.428 | | E(DIHE)=2022.220 E(IMPR)=94.268 E(VDW )=1112.378 E(ELEC)=-26144.682 | | E(HARM)=0.000 E(CDIH)=2.844 E(NOE )=2.803 E(SANI)=75.482 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21385.491 E(kin)=475.139 temperature=27.327 | | Etotal =-21860.630 grad(E)=10.818 E(BOND)=653.816 E(ANGL)=311.849 | | E(DIHE)=2020.152 E(IMPR)=93.010 E(VDW )=1116.033 E(ELEC)=-26133.407 | | E(HARM)=0.000 E(CDIH)=2.672 E(NOE )=2.956 E(SANI)=72.290 | ------------------------------------------------------------------------------- NBONDS: found 801732 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21415.427 E(kin)=447.008 temperature=25.709 | | Etotal =-21862.435 grad(E)=10.742 E(BOND)=669.377 E(ANGL)=313.485 | | E(DIHE)=2019.912 E(IMPR)=93.079 E(VDW )=1136.387 E(ELEC)=-26174.810 | | E(HARM)=0.000 E(CDIH)=3.708 E(NOE )=3.003 E(SANI)=73.425 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21436.169 E(kin)=462.415 temperature=26.596 | | Etotal =-21898.583 grad(E)=10.180 E(BOND)=652.545 E(ANGL)=302.362 | | E(DIHE)=2021.346 E(IMPR)=86.929 E(VDW )=1173.610 E(ELEC)=-26214.803 | | E(HARM)=0.000 E(CDIH)=3.664 E(NOE )=2.734 E(SANI)=73.030 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21448.190 E(kin)=410.349 temperature=23.601 | | Etotal =-21858.539 grad(E)=11.338 E(BOND)=685.279 E(ANGL)=322.149 | | E(DIHE)=2020.271 E(IMPR)=94.064 E(VDW )=1199.924 E(ELEC)=-26261.552 | | E(HARM)=0.000 E(CDIH)=2.676 E(NOE )=2.623 E(SANI)=76.028 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.48611 -2.10398 0.77287 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 $CRITICAL set to 0.944041 (real) CNSsolve> if ($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 5833 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17475 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21858.539 grad(E)=11.338 E(BOND)=685.279 E(ANGL)=322.149 | | E(DIHE)=2020.271 E(IMPR)=94.064 E(VDW )=1199.924 E(ELEC)=-26261.552 | | E(HARM)=0.000 E(CDIH)=2.676 E(NOE )=2.623 E(SANI)=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.628 grad(E)=10.855 E(BOND)=680.991 E(ANGL)=316.190 | | E(DIHE)=2020.297 E(IMPR)=93.144 E(VDW )=1199.813 E(ELEC)=-26261.363 | | E(HARM)=0.000 E(CDIH)=2.675 E(NOE )=2.623 E(SANI)=76.001 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-21947.014 grad(E)=8.460 E(BOND)=648.643 E(ANGL)=272.955 | | E(DIHE)=2020.573 E(IMPR)=90.522 E(VDW )=1198.881 E(ELEC)=-26259.663 | | E(HARM)=0.000 E(CDIH)=2.673 E(NOE )=2.626 E(SANI)=75.775 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-21987.574 grad(E)=12.684 E(BOND)=622.035 E(ANGL)=243.714 | | E(DIHE)=2021.077 E(IMPR)=104.269 E(VDW )=1197.765 E(ELEC)=-26257.256 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=2.632 E(SANI)=75.498 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21742.352 grad(E)=43.356 E(BOND)=612.389 E(ANGL)=267.411 | | E(DIHE)=2021.469 E(IMPR)=331.246 E(VDW )=1195.697 E(ELEC)=-26251.067 | | E(HARM)=0.000 E(CDIH)=2.849 E(NOE )=2.629 E(SANI)=75.024 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.498 grad(E)=6.148 E(BOND)=612.311 E(ANGL)=238.280 | | E(DIHE)=2021.133 E(IMPR)=85.622 E(VDW )=1197.124 E(ELEC)=-26255.684 | | E(HARM)=0.000 E(CDIH)=2.727 E(NOE )=2.630 E(SANI)=75.358 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22034.546 grad(E)=5.183 E(BOND)=605.746 E(ANGL)=232.960 | | E(DIHE)=2021.131 E(IMPR)=83.481 E(VDW )=1196.691 E(ELEC)=-26255.238 | | E(HARM)=0.000 E(CDIH)=2.750 E(NOE )=2.624 E(SANI)=75.308 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22064.319 grad(E)=6.130 E(BOND)=584.221 E(ANGL)=219.331 | | E(DIHE)=2021.154 E(IMPR)=88.725 E(VDW )=1194.841 E(ELEC)=-26253.156 | | E(HARM)=0.000 E(CDIH)=2.866 E(NOE )=2.598 E(SANI)=75.100 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.185 grad(E)=8.850 E(BOND)=570.709 E(ANGL)=216.002 | | E(DIHE)=2020.391 E(IMPR)=95.484 E(VDW )=1192.132 E(ELEC)=-26252.157 | | E(HARM)=0.000 E(CDIH)=2.998 E(NOE )=2.546 E(SANI)=74.710 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-22089.806 grad(E)=4.560 E(BOND)=572.699 E(ANGL)=214.116 | | E(DIHE)=2020.695 E(IMPR)=81.709 E(VDW )=1193.174 E(ELEC)=-26252.567 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=2.566 E(SANI)=74.862 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22098.148 grad(E)=8.582 E(BOND)=565.924 E(ANGL)=208.026 | | E(DIHE)=2020.578 E(IMPR)=88.780 E(VDW )=1191.852 E(ELEC)=-26253.388 | | E(HARM)=0.000 E(CDIH)=2.943 E(NOE )=2.538 E(SANI)=74.600 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22099.792 grad(E)=5.973 E(BOND)=567.402 E(ANGL)=209.351 | | E(DIHE)=2020.609 E(IMPR)=83.612 E(VDW )=1192.222 E(ELEC)=-26253.151 | | E(HARM)=0.000 E(CDIH)=2.942 E(NOE )=2.546 E(SANI)=74.674 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.220 grad(E)=3.132 E(BOND)=563.560 E(ANGL)=205.351 | | E(DIHE)=2020.559 E(IMPR)=79.608 E(VDW )=1191.140 E(ELEC)=-26254.352 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=2.524 E(SANI)=74.450 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.775 grad(E)=2.933 E(BOND)=562.823 E(ANGL)=204.681 | | E(DIHE)=2020.527 E(IMPR)=79.457 E(VDW )=1190.330 E(ELEC)=-26255.316 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=2.506 E(SANI)=74.276 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-22124.172 grad(E)=2.134 E(BOND)=561.478 E(ANGL)=202.889 | | E(DIHE)=2020.624 E(IMPR)=78.263 E(VDW )=1189.453 E(ELEC)=-26256.540 | | E(HARM)=0.000 E(CDIH)=2.974 E(NOE )=2.497 E(SANI)=74.190 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22126.331 grad(E)=3.038 E(BOND)=560.851 E(ANGL)=202.170 | | E(DIHE)=2020.727 E(IMPR)=79.499 E(VDW )=1188.596 E(ELEC)=-26257.776 | | E(HARM)=0.000 E(CDIH)=3.007 E(NOE )=2.488 E(SANI)=74.106 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22132.125 grad(E)=4.035 E(BOND)=560.133 E(ANGL)=202.756 | | E(DIHE)=2020.761 E(IMPR)=79.283 E(VDW )=1186.275 E(ELEC)=-26260.890 | | E(HARM)=0.000 E(CDIH)=3.085 E(NOE )=2.475 E(SANI)=73.996 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22132.799 grad(E)=2.975 E(BOND)=559.947 E(ANGL)=202.026 | | E(DIHE)=2020.750 E(IMPR)=78.215 E(VDW )=1186.827 E(ELEC)=-26260.130 | | E(HARM)=0.000 E(CDIH)=3.066 E(NOE )=2.478 E(SANI)=74.021 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22133.299 grad(E)=6.098 E(BOND)=559.009 E(ANGL)=201.857 | | E(DIHE)=2020.587 E(IMPR)=82.516 E(VDW )=1184.796 E(ELEC)=-26261.521 | | E(HARM)=0.000 E(CDIH)=3.100 E(NOE )=2.476 E(SANI)=73.880 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.031 grad(E)=2.871 E(BOND)=559.181 E(ANGL)=201.564 | | E(DIHE)=2020.663 E(IMPR)=78.154 E(VDW )=1185.755 E(ELEC)=-26260.855 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=2.477 E(SANI)=73.946 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22141.138 grad(E)=2.299 E(BOND)=557.914 E(ANGL)=200.486 | | E(DIHE)=2020.586 E(IMPR)=77.381 E(VDW )=1184.624 E(ELEC)=-26261.562 | | E(HARM)=0.000 E(CDIH)=3.081 E(NOE )=2.476 E(SANI)=73.876 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.003 grad(E)=3.616 E(BOND)=556.866 E(ANGL)=200.092 | | E(DIHE)=2020.428 E(IMPR)=78.401 E(VDW )=1182.124 E(ELEC)=-26263.193 | | E(HARM)=0.000 E(CDIH)=3.078 E(NOE )=2.477 E(SANI)=73.722 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22138.057 grad(E)=10.177 E(BOND)=557.944 E(ANGL)=201.580 | | E(DIHE)=2020.132 E(IMPR)=90.963 E(VDW )=1178.522 E(ELEC)=-26266.250 | | E(HARM)=0.000 E(CDIH)=3.093 E(NOE )=2.478 E(SANI)=73.481 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22149.570 grad(E)=2.842 E(BOND)=556.650 E(ANGL)=200.009 | | E(DIHE)=2020.318 E(IMPR)=77.757 E(VDW )=1180.793 E(ELEC)=-26264.290 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=2.477 E(SANI)=73.633 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22153.445 grad(E)=2.260 E(BOND)=555.992 E(ANGL)=199.244 | | E(DIHE)=2020.329 E(IMPR)=76.961 E(VDW )=1179.833 E(ELEC)=-26264.920 | | E(HARM)=0.000 E(CDIH)=3.098 E(NOE )=2.476 E(SANI)=73.542 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22159.209 grad(E)=2.050 E(BOND)=555.829 E(ANGL)=199.381 | | E(DIHE)=2020.390 E(IMPR)=76.641 E(VDW )=1176.728 E(ELEC)=-26267.054 | | E(HARM)=0.000 E(CDIH)=3.155 E(NOE )=2.476 E(SANI)=73.244 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-22165.828 grad(E)=2.375 E(BOND)=555.704 E(ANGL)=198.844 | | E(DIHE)=2020.249 E(IMPR)=76.173 E(VDW )=1174.406 E(ELEC)=-26269.928 | | E(HARM)=0.000 E(CDIH)=3.175 E(NOE )=2.469 E(SANI)=73.081 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-22166.743 grad(E)=3.448 E(BOND)=556.206 E(ANGL)=199.335 | | E(DIHE)=2020.179 E(IMPR)=77.125 E(VDW )=1173.222 E(ELEC)=-26271.461 | | E(HARM)=0.000 E(CDIH)=3.186 E(NOE )=2.466 E(SANI)=72.998 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22165.574 grad(E)=7.549 E(BOND)=558.108 E(ANGL)=201.069 | | E(DIHE)=2019.979 E(IMPR)=83.561 E(VDW )=1169.938 E(ELEC)=-26276.638 | | E(HARM)=0.000 E(CDIH)=3.180 E(NOE )=2.460 E(SANI)=72.768 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22170.239 grad(E)=3.010 E(BOND)=556.821 E(ANGL)=199.783 | | E(DIHE)=2020.083 E(IMPR)=76.753 E(VDW )=1171.654 E(ELEC)=-26273.867 | | E(HARM)=0.000 E(CDIH)=3.183 E(NOE )=2.463 E(SANI)=72.889 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.778 grad(E)=2.367 E(BOND)=556.841 E(ANGL)=199.470 | | E(DIHE)=2020.018 E(IMPR)=75.974 E(VDW )=1170.455 E(ELEC)=-26275.960 | | E(HARM)=0.000 E(CDIH)=3.163 E(NOE )=2.461 E(SANI)=72.801 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22179.464 grad(E)=3.342 E(BOND)=557.974 E(ANGL)=200.232 | | E(DIHE)=2019.868 E(IMPR)=77.739 E(VDW )=1167.687 E(ELEC)=-26281.133 | | E(HARM)=0.000 E(CDIH)=3.116 E(NOE )=2.458 E(SANI)=72.596 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22188.569 grad(E)=2.713 E(BOND)=560.072 E(ANGL)=202.263 | | E(DIHE)=2019.638 E(IMPR)=76.463 E(VDW )=1164.095 E(ELEC)=-26288.960 | | E(HARM)=0.000 E(CDIH)=3.077 E(NOE )=2.458 E(SANI)=72.324 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22188.571 grad(E)=2.679 E(BOND)=560.026 E(ANGL)=202.211 | | E(DIHE)=2019.641 E(IMPR)=76.411 E(VDW )=1164.138 E(ELEC)=-26288.860 | | E(HARM)=0.000 E(CDIH)=3.077 E(NOE )=2.458 E(SANI)=72.327 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22195.489 grad(E)=3.435 E(BOND)=560.217 E(ANGL)=201.945 | | E(DIHE)=2019.409 E(IMPR)=76.860 E(VDW )=1161.830 E(ELEC)=-26293.535 | | E(HARM)=0.000 E(CDIH)=3.136 E(NOE )=2.462 E(SANI)=72.187 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22195.760 grad(E)=4.203 E(BOND)=560.557 E(ANGL)=202.195 | | E(DIHE)=2019.355 E(IMPR)=77.707 E(VDW )=1161.313 E(ELEC)=-26294.657 | | E(HARM)=0.000 E(CDIH)=3.151 E(NOE )=2.464 E(SANI)=72.154 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-22200.986 grad(E)=3.248 E(BOND)=563.233 E(ANGL)=203.774 | | E(DIHE)=2019.081 E(IMPR)=77.034 E(VDW )=1158.733 E(ELEC)=-26300.635 | | E(HARM)=0.000 E(CDIH)=3.239 E(NOE )=2.468 E(SANI)=72.087 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22201.407 grad(E)=2.408 E(BOND)=562.392 E(ANGL)=203.137 | | E(DIHE)=2019.138 E(IMPR)=76.245 E(VDW )=1159.252 E(ELEC)=-26299.356 | | E(HARM)=0.000 E(CDIH)=3.219 E(NOE )=2.467 E(SANI)=72.100 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.264 grad(E)=2.006 E(BOND)=562.399 E(ANGL)=202.512 | | E(DIHE)=2019.117 E(IMPR)=75.694 E(VDW )=1158.562 E(ELEC)=-26300.375 | | E(HARM)=0.000 E(CDIH)=3.231 E(NOE )=2.468 E(SANI)=72.129 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22205.669 grad(E)=3.338 E(BOND)=562.745 E(ANGL)=202.056 | | E(DIHE)=2019.092 E(IMPR)=76.620 E(VDW )=1157.675 E(ELEC)=-26301.745 | | E(HARM)=0.000 E(CDIH)=3.247 E(NOE )=2.470 E(SANI)=72.171 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-22209.449 grad(E)=2.497 E(BOND)=563.202 E(ANGL)=201.339 | | E(DIHE)=2019.082 E(IMPR)=76.038 E(VDW )=1156.196 E(ELEC)=-26303.294 | | E(HARM)=0.000 E(CDIH)=3.266 E(NOE )=2.473 E(SANI)=72.249 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22209.498 grad(E)=2.226 E(BOND)=563.089 E(ANGL)=201.323 | | E(DIHE)=2019.082 E(IMPR)=75.829 E(VDW )=1156.339 E(ELEC)=-26303.137 | | E(HARM)=0.000 E(CDIH)=3.264 E(NOE )=2.472 E(SANI)=72.241 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.014 grad(E)=1.496 E(BOND)=562.906 E(ANGL)=200.881 | | E(DIHE)=2019.065 E(IMPR)=75.000 E(VDW )=1155.771 E(ELEC)=-26303.638 | | E(HARM)=0.000 E(CDIH)=3.262 E(NOE )=2.471 E(SANI)=72.268 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.906 grad(E)=1.883 E(BOND)=562.926 E(ANGL)=200.713 | | E(DIHE)=2019.049 E(IMPR)=75.336 E(VDW )=1155.203 E(ELEC)=-26304.161 | | E(HARM)=0.000 E(CDIH)=3.260 E(NOE )=2.470 E(SANI)=72.298 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-22216.626 grad(E)=1.417 E(BOND)=562.004 E(ANGL)=200.044 | | E(DIHE)=2018.973 E(IMPR)=74.789 E(VDW )=1154.345 E(ELEC)=-26304.768 | | E(HARM)=0.000 E(CDIH)=3.256 E(NOE )=2.464 E(SANI)=72.266 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22218.205 grad(E)=2.047 E(BOND)=561.594 E(ANGL)=200.196 | | E(DIHE)=2018.894 E(IMPR)=75.270 E(VDW )=1153.394 E(ELEC)=-26305.493 | | E(HARM)=0.000 E(CDIH)=3.253 E(NOE )=2.457 E(SANI)=72.231 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22215.784 grad(E)=7.996 E(BOND)=560.630 E(ANGL)=200.237 | | E(DIHE)=2018.866 E(IMPR)=83.005 E(VDW )=1151.681 E(ELEC)=-26308.020 | | E(HARM)=0.000 E(CDIH)=3.242 E(NOE )=2.442 E(SANI)=72.133 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22220.361 grad(E)=3.055 E(BOND)=560.980 E(ANGL)=199.969 | | E(DIHE)=2018.880 E(IMPR)=75.786 E(VDW )=1152.661 E(ELEC)=-26306.523 | | E(HARM)=0.000 E(CDIH)=3.247 E(NOE )=2.451 E(SANI)=72.190 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-22223.987 grad(E)=2.189 E(BOND)=560.430 E(ANGL)=199.796 | | E(DIHE)=2018.879 E(IMPR)=74.843 E(VDW )=1151.950 E(ELEC)=-26307.721 | | E(HARM)=0.000 E(CDIH)=3.241 E(NOE )=2.444 E(SANI)=72.151 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22227.153 grad(E)=1.913 E(BOND)=560.472 E(ANGL)=200.842 | | E(DIHE)=2018.890 E(IMPR)=74.600 E(VDW )=1150.600 E(ELEC)=-26310.292 | | E(HARM)=0.000 E(CDIH)=3.229 E(NOE )=2.432 E(SANI)=72.073 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.185 grad(E)=1.361 E(BOND)=559.984 E(ANGL)=200.216 | | E(DIHE)=2018.748 E(IMPR)=74.074 E(VDW )=1150.008 E(ELEC)=-26311.947 | | E(HARM)=0.000 E(CDIH)=3.204 E(NOE )=2.434 E(SANI)=72.094 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22232.997 grad(E)=1.801 E(BOND)=560.333 E(ANGL)=200.658 | | E(DIHE)=2018.585 E(IMPR)=74.338 E(VDW )=1149.379 E(ELEC)=-26314.023 | | E(HARM)=0.000 E(CDIH)=3.173 E(NOE )=2.437 E(SANI)=72.123 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22227.325 grad(E)=8.083 E(BOND)=560.371 E(ANGL)=200.851 | | E(DIHE)=2018.380 E(IMPR)=84.180 E(VDW )=1148.768 E(ELEC)=-26317.616 | | E(HARM)=0.000 E(CDIH)=3.157 E(NOE )=2.457 E(SANI)=72.129 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22234.660 grad(E)=2.353 E(BOND)=560.079 E(ANGL)=200.423 | | E(DIHE)=2018.515 E(IMPR)=74.624 E(VDW )=1149.146 E(ELEC)=-26315.183 | | E(HARM)=0.000 E(CDIH)=3.168 E(NOE )=2.443 E(SANI)=72.124 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-22236.920 grad(E)=1.590 E(BOND)=559.618 E(ANGL)=200.077 | | E(DIHE)=2018.487 E(IMPR)=74.382 E(VDW )=1148.953 E(ELEC)=-26316.163 | | E(HARM)=0.000 E(CDIH)=3.166 E(NOE )=2.451 E(SANI)=72.107 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22237.252 grad(E)=2.060 E(BOND)=559.506 E(ANGL)=200.051 | | E(DIHE)=2018.473 E(IMPR)=74.845 E(VDW )=1148.861 E(ELEC)=-26316.709 | | E(HARM)=0.000 E(CDIH)=3.166 E(NOE )=2.456 E(SANI)=72.099 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-22239.941 grad(E)=1.430 E(BOND)=559.085 E(ANGL)=199.662 | | E(DIHE)=2018.351 E(IMPR)=74.326 E(VDW )=1148.751 E(ELEC)=-26317.817 | | E(HARM)=0.000 E(CDIH)=3.160 E(NOE )=2.466 E(SANI)=72.075 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22240.357 grad(E)=1.870 E(BOND)=559.044 E(ANGL)=199.676 | | E(DIHE)=2018.283 E(IMPR)=74.696 E(VDW )=1148.711 E(ELEC)=-26318.457 | | E(HARM)=0.000 E(CDIH)=3.157 E(NOE )=2.473 E(SANI)=72.061 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.527 grad(E)=3.541 E(BOND)=558.935 E(ANGL)=199.224 | | E(DIHE)=2018.124 E(IMPR)=76.079 E(VDW )=1148.749 E(ELEC)=-26320.326 | | E(HARM)=0.000 E(CDIH)=3.125 E(NOE )=2.482 E(SANI)=72.082 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22242.003 grad(E)=2.234 E(BOND)=558.863 E(ANGL)=199.224 | | E(DIHE)=2018.178 E(IMPR)=74.992 E(VDW )=1148.726 E(ELEC)=-26319.673 | | E(HARM)=0.000 E(CDIH)=3.136 E(NOE )=2.478 E(SANI)=72.074 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0000 ----------------------- | Etotal =-22244.645 grad(E)=1.529 E(BOND)=558.347 E(ANGL)=198.546 | | E(DIHE)=2018.090 E(IMPR)=74.604 E(VDW )=1148.820 E(ELEC)=-26320.717 | | E(HARM)=0.000 E(CDIH)=3.110 E(NOE )=2.483 E(SANI)=72.072 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22246.175 grad(E)=1.698 E(BOND)=558.193 E(ANGL)=198.411 | | E(DIHE)=2017.964 E(IMPR)=74.896 E(VDW )=1149.040 E(ELEC)=-26322.316 | | E(HARM)=0.000 E(CDIH)=3.073 E(NOE )=2.491 E(SANI)=72.073 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-22249.169 grad(E)=1.592 E(BOND)=558.139 E(ANGL)=197.832 | | E(DIHE)=2017.937 E(IMPR)=74.548 E(VDW )=1149.300 E(ELEC)=-26324.548 | | E(HARM)=0.000 E(CDIH)=3.066 E(NOE )=2.492 E(SANI)=72.066 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22249.414 grad(E)=2.072 E(BOND)=558.275 E(ANGL)=197.778 | | E(DIHE)=2017.928 E(IMPR)=74.959 E(VDW )=1149.420 E(ELEC)=-26325.394 | | E(HARM)=0.000 E(CDIH)=3.064 E(NOE )=2.492 E(SANI)=72.064 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22251.626 grad(E)=3.197 E(BOND)=559.345 E(ANGL)=197.797 | | E(DIHE)=2017.865 E(IMPR)=75.297 E(VDW )=1149.896 E(ELEC)=-26329.441 | | E(HARM)=0.000 E(CDIH)=3.074 E(NOE )=2.490 E(SANI)=72.051 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22251.873 grad(E)=2.391 E(BOND)=558.967 E(ANGL)=197.648 | | E(DIHE)=2017.879 E(IMPR)=74.720 E(VDW )=1149.767 E(ELEC)=-26328.468 | | E(HARM)=0.000 E(CDIH)=3.071 E(NOE )=2.490 E(SANI)=72.053 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.123 grad(E)=2.520 E(BOND)=560.123 E(ANGL)=198.096 | | E(DIHE)=2017.751 E(IMPR)=74.990 E(VDW )=1150.210 E(ELEC)=-26331.901 | | E(HARM)=0.000 E(CDIH)=3.078 E(NOE )=2.487 E(SANI)=72.044 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22253.522 grad(E)=1.525 E(BOND)=559.669 E(ANGL)=197.857 | | E(DIHE)=2017.792 E(IMPR)=74.267 E(VDW )=1150.053 E(ELEC)=-26330.770 | | E(HARM)=0.000 E(CDIH)=3.075 E(NOE )=2.488 E(SANI)=72.046 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-22254.707 grad(E)=1.308 E(BOND)=559.748 E(ANGL)=197.770 | | E(DIHE)=2017.765 E(IMPR)=74.039 E(VDW )=1150.189 E(ELEC)=-26331.821 | | E(HARM)=0.000 E(CDIH)=3.071 E(NOE )=2.485 E(SANI)=72.046 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.370 grad(E)=1.464 E(BOND)=561.017 E(ANGL)=198.561 | | E(DIHE)=2017.644 E(IMPR)=73.884 E(VDW )=1150.957 E(ELEC)=-26337.014 | | E(HARM)=0.000 E(CDIH)=3.053 E(NOE )=2.475 E(SANI)=72.051 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22260.789 grad(E)=2.671 E(BOND)=561.861 E(ANGL)=198.038 | | E(DIHE)=2017.530 E(IMPR)=74.429 E(VDW )=1152.062 E(ELEC)=-26342.383 | | E(HARM)=0.000 E(CDIH)=3.040 E(NOE )=2.458 E(SANI)=72.174 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22260.793 grad(E)=2.593 E(BOND)=561.813 E(ANGL)=198.025 | | E(DIHE)=2017.533 E(IMPR)=74.365 E(VDW )=1152.026 E(ELEC)=-26342.225 | | E(HARM)=0.000 E(CDIH)=3.040 E(NOE )=2.459 E(SANI)=72.170 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-22261.995 grad(E)=3.302 E(BOND)=563.502 E(ANGL)=198.329 | | E(DIHE)=2017.429 E(IMPR)=75.434 E(VDW )=1153.228 E(ELEC)=-26347.719 | | E(HARM)=0.000 E(CDIH)=3.037 E(NOE )=2.442 E(SANI)=72.323 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22262.869 grad(E)=1.760 E(BOND)=562.635 E(ANGL)=197.984 | | E(DIHE)=2017.467 E(IMPR)=74.126 E(VDW )=1152.731 E(ELEC)=-26345.560 | | E(HARM)=0.000 E(CDIH)=3.038 E(NOE )=2.448 E(SANI)=72.262 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-22264.451 grad(E)=1.422 E(BOND)=562.649 E(ANGL)=197.533 | | E(DIHE)=2017.400 E(IMPR)=73.946 E(VDW )=1153.041 E(ELEC)=-26346.776 | | E(HARM)=0.000 E(CDIH)=3.044 E(NOE )=2.444 E(SANI)=72.267 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22265.896 grad(E)=2.251 E(BOND)=563.072 E(ANGL)=196.987 | | E(DIHE)=2017.253 E(IMPR)=74.711 E(VDW )=1153.792 E(ELEC)=-26349.484 | | E(HARM)=0.000 E(CDIH)=3.058 E(NOE )=2.435 E(SANI)=72.281 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22266.026 grad(E)=4.048 E(BOND)=563.736 E(ANGL)=196.905 | | E(DIHE)=2017.118 E(IMPR)=76.354 E(VDW )=1154.953 E(ELEC)=-26352.841 | | E(HARM)=0.000 E(CDIH)=3.078 E(NOE )=2.424 E(SANI)=72.247 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22267.442 grad(E)=1.790 E(BOND)=563.262 E(ANGL)=196.741 | | E(DIHE)=2017.183 E(IMPR)=74.450 E(VDW )=1154.364 E(ELEC)=-26351.202 | | E(HARM)=0.000 E(CDIH)=3.068 E(NOE )=2.429 E(SANI)=72.262 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-22268.792 grad(E)=1.146 E(BOND)=563.204 E(ANGL)=196.586 | | E(DIHE)=2017.134 E(IMPR)=74.073 E(VDW )=1154.724 E(ELEC)=-26352.256 | | E(HARM)=0.000 E(CDIH)=3.069 E(NOE )=2.426 E(SANI)=72.247 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.061 grad(E)=1.420 E(BOND)=563.235 E(ANGL)=196.564 | | E(DIHE)=2017.102 E(IMPR)=74.304 E(VDW )=1154.982 E(ELEC)=-26352.979 | | E(HARM)=0.000 E(CDIH)=3.070 E(NOE )=2.424 E(SANI)=72.237 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-22270.700 grad(E)=1.075 E(BOND)=562.886 E(ANGL)=196.361 | | E(DIHE)=2017.061 E(IMPR)=73.940 E(VDW )=1155.354 E(ELEC)=-26354.026 | | E(HARM)=0.000 E(CDIH)=3.065 E(NOE )=2.422 E(SANI)=72.237 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.923 grad(E)=1.375 E(BOND)=562.725 E(ANGL)=196.621 | | E(DIHE)=2016.991 E(IMPR)=73.914 E(VDW )=1156.109 E(ELEC)=-26355.998 | | E(HARM)=0.000 E(CDIH)=3.056 E(NOE )=2.418 E(SANI)=72.239 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.058 grad(E)=2.720 E(BOND)=562.258 E(ANGL)=196.343 | | E(DIHE)=2016.910 E(IMPR)=74.859 E(VDW )=1157.018 E(ELEC)=-26359.330 | | E(HARM)=0.000 E(CDIH)=3.080 E(NOE )=2.420 E(SANI)=72.384 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22274.145 grad(E)=2.269 E(BOND)=562.266 E(ANGL)=196.301 | | E(DIHE)=2016.922 E(IMPR)=74.432 E(VDW )=1156.857 E(ELEC)=-26358.779 | | E(HARM)=0.000 E(CDIH)=3.076 E(NOE )=2.419 E(SANI)=72.359 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.436 grad(E)=2.628 E(BOND)=562.296 E(ANGL)=196.553 | | E(DIHE)=2016.836 E(IMPR)=74.880 E(VDW )=1157.686 E(ELEC)=-26361.704 | | E(HARM)=0.000 E(CDIH)=3.098 E(NOE )=2.423 E(SANI)=72.494 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.712 grad(E)=1.751 E(BOND)=562.211 E(ANGL)=196.381 | | E(DIHE)=2016.860 E(IMPR)=74.279 E(VDW )=1157.431 E(ELEC)=-26360.841 | | E(HARM)=0.000 E(CDIH)=3.092 E(NOE )=2.422 E(SANI)=72.454 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.084 grad(E)=1.154 E(BOND)=562.125 E(ANGL)=196.386 | | E(DIHE)=2016.881 E(IMPR)=73.786 E(VDW )=1157.782 E(ELEC)=-26362.067 | | E(HARM)=0.000 E(CDIH)=3.097 E(NOE )=2.426 E(SANI)=72.500 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.546 grad(E)=1.397 E(BOND)=562.152 E(ANGL)=196.530 | | E(DIHE)=2016.903 E(IMPR)=73.935 E(VDW )=1158.154 E(ELEC)=-26363.299 | | E(HARM)=0.000 E(CDIH)=3.102 E(NOE )=2.430 E(SANI)=72.548 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-22279.347 grad(E)=1.009 E(BOND)=561.799 E(ANGL)=196.308 | | E(DIHE)=2016.932 E(IMPR)=73.574 E(VDW )=1158.655 E(ELEC)=-26364.704 | | E(HARM)=0.000 E(CDIH)=3.090 E(NOE )=2.439 E(SANI)=72.560 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22280.318 grad(E)=1.254 E(BOND)=561.743 E(ANGL)=196.545 | | E(DIHE)=2016.980 E(IMPR)=73.613 E(VDW )=1159.432 E(ELEC)=-26366.737 | | E(HARM)=0.000 E(CDIH)=3.072 E(NOE )=2.453 E(SANI)=72.581 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.228 grad(E)=3.408 E(BOND)=560.933 E(ANGL)=196.713 | | E(DIHE)=2016.900 E(IMPR)=74.765 E(VDW )=1160.400 E(ELEC)=-26369.021 | | E(HARM)=0.000 E(CDIH)=3.034 E(NOE )=2.476 E(SANI)=72.573 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-22281.700 grad(E)=2.126 E(BOND)=561.126 E(ANGL)=196.519 | | E(DIHE)=2016.928 E(IMPR)=73.786 E(VDW )=1160.030 E(ELEC)=-26368.180 | | E(HARM)=0.000 E(CDIH)=3.048 E(NOE )=2.468 E(SANI)=72.575 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.095 grad(E)=1.173 E(BOND)=560.600 E(ANGL)=196.762 | | E(DIHE)=2016.855 E(IMPR)=73.417 E(VDW )=1160.641 E(ELEC)=-26369.442 | | E(HARM)=0.000 E(CDIH)=3.027 E(NOE )=2.483 E(SANI)=72.563 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.095 grad(E)=1.183 E(BOND)=560.596 E(ANGL)=196.766 | | E(DIHE)=2016.854 E(IMPR)=73.422 E(VDW )=1160.647 E(ELEC)=-26369.454 | | E(HARM)=0.000 E(CDIH)=3.027 E(NOE )=2.483 E(SANI)=72.563 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.814 grad(E)=1.020 E(BOND)=560.300 E(ANGL)=196.639 | | E(DIHE)=2016.831 E(IMPR)=73.284 E(VDW )=1160.800 E(ELEC)=-26369.742 | | E(HARM)=0.000 E(CDIH)=3.028 E(NOE )=2.487 E(SANI)=72.558 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.068 grad(E)=1.581 E(BOND)=559.521 E(ANGL)=196.606 | | E(DIHE)=2016.747 E(IMPR)=73.414 E(VDW )=1161.441 E(ELEC)=-26370.874 | | E(HARM)=0.000 E(CDIH)=3.035 E(NOE )=2.502 E(SANI)=72.540 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-22284.223 grad(E)=3.837 E(BOND)=559.481 E(ANGL)=196.968 | | E(DIHE)=2016.620 E(IMPR)=75.271 E(VDW )=1162.247 E(ELEC)=-26372.928 | | E(HARM)=0.000 E(CDIH)=3.051 E(NOE )=2.516 E(SANI)=72.551 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.880 grad(E)=1.342 E(BOND)=559.367 E(ANGL)=196.569 | | E(DIHE)=2016.693 E(IMPR)=73.358 E(VDW )=1161.761 E(ELEC)=-26371.721 | | E(HARM)=0.000 E(CDIH)=3.042 E(NOE )=2.507 E(SANI)=72.544 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-22286.814 grad(E)=1.044 E(BOND)=559.177 E(ANGL)=196.292 | | E(DIHE)=2016.650 E(IMPR)=73.290 E(VDW )=1161.985 E(ELEC)=-26372.302 | | E(HARM)=0.000 E(CDIH)=3.048 E(NOE )=2.510 E(SANI)=72.537 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22287.458 grad(E)=1.480 E(BOND)=559.030 E(ANGL)=196.035 | | E(DIHE)=2016.576 E(IMPR)=73.731 E(VDW )=1162.401 E(ELEC)=-26373.329 | | E(HARM)=0.000 E(CDIH)=3.059 E(NOE )=2.515 E(SANI)=72.524 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22288.943 grad(E)=1.435 E(BOND)=559.290 E(ANGL)=195.900 | | E(DIHE)=2016.518 E(IMPR)=73.529 E(VDW )=1163.061 E(ELEC)=-26375.365 | | E(HARM)=0.000 E(CDIH)=3.079 E(NOE )=2.519 E(SANI)=72.526 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22288.948 grad(E)=1.359 E(BOND)=559.261 E(ANGL)=195.890 | | E(DIHE)=2016.521 E(IMPR)=73.487 E(VDW )=1163.023 E(ELEC)=-26375.251 | | E(HARM)=0.000 E(CDIH)=3.077 E(NOE )=2.519 E(SANI)=72.526 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22288.916 grad(E)=3.193 E(BOND)=559.665 E(ANGL)=195.925 | | E(DIHE)=2016.514 E(IMPR)=74.647 E(VDW )=1163.529 E(ELEC)=-26377.362 | | E(HARM)=0.000 E(CDIH)=3.096 E(NOE )=2.519 E(SANI)=72.550 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.559 grad(E)=1.472 E(BOND)=559.424 E(ANGL)=195.860 | | E(DIHE)=2016.517 E(IMPR)=73.523 E(VDW )=1163.267 E(ELEC)=-26376.293 | | E(HARM)=0.000 E(CDIH)=3.087 E(NOE )=2.519 E(SANI)=72.538 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.583 grad(E)=1.086 E(BOND)=559.599 E(ANGL)=195.806 | | E(DIHE)=2016.518 E(IMPR)=73.357 E(VDW )=1163.516 E(ELEC)=-26377.547 | | E(HARM)=0.000 E(CDIH)=3.097 E(NOE )=2.518 E(SANI)=72.553 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22291.455 grad(E)=1.057 E(BOND)=560.314 E(ANGL)=196.168 | | E(DIHE)=2016.524 E(IMPR)=73.427 E(VDW )=1164.074 E(ELEC)=-26380.187 | | E(HARM)=0.000 E(CDIH)=3.119 E(NOE )=2.516 E(SANI)=72.589 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-22292.780 grad(E)=0.908 E(BOND)=560.566 E(ANGL)=196.219 | | E(DIHE)=2016.480 E(IMPR)=73.329 E(VDW )=1164.528 E(ELEC)=-26382.143 | | E(HARM)=0.000 E(CDIH)=3.127 E(NOE )=2.512 E(SANI)=72.602 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.137 grad(E)=1.325 E(BOND)=560.953 E(ANGL)=196.485 | | E(DIHE)=2016.445 E(IMPR)=73.601 E(VDW )=1164.935 E(ELEC)=-26383.813 | | E(HARM)=0.000 E(CDIH)=3.134 E(NOE )=2.509 E(SANI)=72.614 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.939 grad(E)=2.396 E(BOND)=561.727 E(ANGL)=197.018 | | E(DIHE)=2016.530 E(IMPR)=73.932 E(VDW )=1165.748 E(ELEC)=-26387.146 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=2.503 E(SANI)=72.617 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.241 grad(E)=1.542 E(BOND)=561.389 E(ANGL)=196.747 | | E(DIHE)=2016.500 E(IMPR)=73.414 E(VDW )=1165.459 E(ELEC)=-26386.002 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=2.505 E(SANI)=72.615 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-22294.758 grad(E)=2.147 E(BOND)=561.816 E(ANGL)=196.831 | | E(DIHE)=2016.519 E(IMPR)=73.851 E(VDW )=1165.977 E(ELEC)=-26387.983 | | E(HARM)=0.000 E(CDIH)=3.126 E(NOE )=2.501 E(SANI)=72.606 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.962 grad(E)=1.337 E(BOND)=561.637 E(ANGL)=196.766 | | E(DIHE)=2016.512 E(IMPR)=73.387 E(VDW )=1165.793 E(ELEC)=-26387.295 | | E(HARM)=0.000 E(CDIH)=3.128 E(NOE )=2.502 E(SANI)=72.609 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-22295.852 grad(E)=1.004 E(BOND)=561.756 E(ANGL)=196.562 | | E(DIHE)=2016.504 E(IMPR)=73.235 E(VDW )=1166.020 E(ELEC)=-26388.150 | | E(HARM)=0.000 E(CDIH)=3.122 E(NOE )=2.500 E(SANI)=72.600 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22296.618 grad(E)=1.054 E(BOND)=562.290 E(ANGL)=196.473 | | E(DIHE)=2016.490 E(IMPR)=73.376 E(VDW )=1166.532 E(ELEC)=-26389.967 | | E(HARM)=0.000 E(CDIH)=3.109 E(NOE )=2.496 E(SANI)=72.584 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-22297.722 grad(E)=1.546 E(BOND)=562.650 E(ANGL)=196.060 | | E(DIHE)=2016.507 E(IMPR)=73.572 E(VDW )=1167.003 E(ELEC)=-26391.685 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=2.494 E(SANI)=72.570 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22297.744 grad(E)=1.775 E(BOND)=562.738 E(ANGL)=196.031 | | E(DIHE)=2016.511 E(IMPR)=73.690 E(VDW )=1167.082 E(ELEC)=-26391.964 | | E(HARM)=0.000 E(CDIH)=3.105 E(NOE )=2.494 E(SANI)=72.568 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-22298.831 grad(E)=1.048 E(BOND)=563.176 E(ANGL)=195.797 | | E(DIHE)=2016.549 E(IMPR)=73.572 E(VDW )=1167.693 E(ELEC)=-26393.750 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=2.495 E(SANI)=72.533 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22298.832 grad(E)=1.017 E(BOND)=563.154 E(ANGL)=195.795 | | E(DIHE)=2016.548 E(IMPR)=73.555 E(VDW )=1167.672 E(ELEC)=-26393.691 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=2.495 E(SANI)=72.534 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-22299.385 grad(E)=0.881 E(BOND)=563.191 E(ANGL)=195.738 | | E(DIHE)=2016.542 E(IMPR)=73.499 E(VDW )=1167.848 E(ELEC)=-26394.338 | | E(HARM)=0.000 E(CDIH)=3.109 E(NOE )=2.497 E(SANI)=72.530 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.009 grad(E)=1.493 E(BOND)=563.440 E(ANGL)=195.775 | | E(DIHE)=2016.528 E(IMPR)=73.843 E(VDW )=1168.336 E(ELEC)=-26396.072 | | E(HARM)=0.000 E(CDIH)=3.117 E(NOE )=2.502 E(SANI)=72.521 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.518 grad(E)=2.314 E(BOND)=563.891 E(ANGL)=196.192 | | E(DIHE)=2016.495 E(IMPR)=74.211 E(VDW )=1169.029 E(ELEC)=-26398.500 | | E(HARM)=0.000 E(CDIH)=3.130 E(NOE )=2.512 E(SANI)=72.522 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22300.760 grad(E)=1.416 E(BOND)=563.684 E(ANGL)=195.986 | | E(DIHE)=2016.506 E(IMPR)=73.758 E(VDW )=1168.772 E(ELEC)=-26397.621 | | E(HARM)=0.000 E(CDIH)=3.125 E(NOE )=2.508 E(SANI)=72.521 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.640 grad(E)=0.958 E(BOND)=563.786 E(ANGL)=196.108 | | E(DIHE)=2016.470 E(IMPR)=73.621 E(VDW )=1169.185 E(ELEC)=-26398.984 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=2.514 E(SANI)=72.526 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.741 grad(E)=1.176 E(BOND)=563.872 E(ANGL)=196.208 | | E(DIHE)=2016.454 E(IMPR)=73.785 E(VDW )=1169.385 E(ELEC)=-26399.627 | | E(HARM)=0.000 E(CDIH)=3.137 E(NOE )=2.517 E(SANI)=72.528 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-22302.786 grad(E)=0.868 E(BOND)=563.771 E(ANGL)=196.227 | | E(DIHE)=2016.439 E(IMPR)=73.578 E(VDW )=1169.814 E(ELEC)=-26400.823 | | E(HARM)=0.000 E(CDIH)=3.142 E(NOE )=2.521 E(SANI)=72.545 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22303.392 grad(E)=1.034 E(BOND)=563.883 E(ANGL)=196.597 | | E(DIHE)=2016.421 E(IMPR)=73.612 E(VDW )=1170.503 E(ELEC)=-26402.660 | | E(HARM)=0.000 E(CDIH)=3.151 E(NOE )=2.529 E(SANI)=72.572 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22304.363 grad(E)=2.087 E(BOND)=563.310 E(ANGL)=196.346 | | E(DIHE)=2016.424 E(IMPR)=73.969 E(VDW )=1171.337 E(ELEC)=-26404.058 | | E(HARM)=0.000 E(CDIH)=3.151 E(NOE )=2.535 E(SANI)=72.624 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.406 grad(E)=1.736 E(BOND)=563.375 E(ANGL)=196.350 | | E(DIHE)=2016.423 E(IMPR)=73.774 E(VDW )=1171.190 E(ELEC)=-26403.818 | | E(HARM)=0.000 E(CDIH)=3.151 E(NOE )=2.534 E(SANI)=72.614 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.389 grad(E)=1.200 E(BOND)=562.902 E(ANGL)=196.156 | | E(DIHE)=2016.369 E(IMPR)=73.647 E(VDW )=1171.926 E(ELEC)=-26404.728 | | E(HARM)=0.000 E(CDIH)=3.150 E(NOE )=2.540 E(SANI)=72.649 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.390 grad(E)=1.167 E(BOND)=562.912 E(ANGL)=196.155 | | E(DIHE)=2016.370 E(IMPR)=73.633 E(VDW )=1171.903 E(ELEC)=-26404.701 | | E(HARM)=0.000 E(CDIH)=3.150 E(NOE )=2.540 E(SANI)=72.648 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.988 grad(E)=0.911 E(BOND)=562.687 E(ANGL)=195.992 | | E(DIHE)=2016.342 E(IMPR)=73.507 E(VDW )=1172.197 E(ELEC)=-26405.066 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=2.543 E(SANI)=72.664 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22306.130 grad(E)=1.244 E(BOND)=562.542 E(ANGL)=195.902 | | E(DIHE)=2016.320 E(IMPR)=73.659 E(VDW )=1172.430 E(ELEC)=-26405.350 | | E(HARM)=0.000 E(CDIH)=3.144 E(NOE )=2.546 E(SANI)=72.677 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22306.730 grad(E)=1.538 E(BOND)=562.287 E(ANGL)=195.656 | | E(DIHE)=2016.244 E(IMPR)=73.954 E(VDW )=1172.986 E(ELEC)=-26406.253 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=2.551 E(SANI)=72.713 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22306.752 grad(E)=1.297 E(BOND)=562.312 E(ANGL)=195.674 | | E(DIHE)=2016.255 E(IMPR)=73.828 E(VDW )=1172.896 E(ELEC)=-26406.109 | | E(HARM)=0.000 E(CDIH)=3.135 E(NOE )=2.551 E(SANI)=72.707 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.684 grad(E)=0.860 E(BOND)=562.000 E(ANGL)=195.431 | | E(DIHE)=2016.232 E(IMPR)=73.663 E(VDW )=1173.397 E(ELEC)=-26406.806 | | E(HARM)=0.000 E(CDIH)=3.124 E(NOE )=2.556 E(SANI)=72.720 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.992 grad(E)=0.969 E(BOND)=561.836 E(ANGL)=195.376 | | E(DIHE)=2016.210 E(IMPR)=73.763 E(VDW )=1173.911 E(ELEC)=-26407.498 | | E(HARM)=0.000 E(CDIH)=3.114 E(NOE )=2.561 E(SANI)=72.734 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-22308.930 grad(E)=0.863 E(BOND)=561.644 E(ANGL)=195.232 | | E(DIHE)=2016.253 E(IMPR)=73.636 E(VDW )=1174.472 E(ELEC)=-26408.581 | | E(HARM)=0.000 E(CDIH)=3.104 E(NOE )=2.563 E(SANI)=72.746 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.194 grad(E)=1.275 E(BOND)=561.615 E(ANGL)=195.287 | | E(DIHE)=2016.293 E(IMPR)=73.749 E(VDW )=1174.980 E(ELEC)=-26409.536 | | E(HARM)=0.000 E(CDIH)=3.095 E(NOE )=2.565 E(SANI)=72.756 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-22307.690 grad(E)=4.048 E(BOND)=561.906 E(ANGL)=195.663 | | E(DIHE)=2016.318 E(IMPR)=75.776 E(VDW )=1176.145 E(ELEC)=-26411.947 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=2.568 E(SANI)=72.798 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.564 grad(E)=0.995 E(BOND)=561.652 E(ANGL)=195.335 | | E(DIHE)=2016.300 E(IMPR)=73.668 E(VDW )=1175.332 E(ELEC)=-26410.278 | | E(HARM)=0.000 E(CDIH)=3.091 E(NOE )=2.566 E(SANI)=72.769 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.948 grad(E)=0.879 E(BOND)=561.645 E(ANGL)=195.287 | | E(DIHE)=2016.288 E(IMPR)=73.599 E(VDW )=1175.542 E(ELEC)=-26410.746 | | E(HARM)=0.000 E(CDIH)=3.092 E(NOE )=2.566 E(SANI)=72.780 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-22310.876 grad(E)=1.072 E(BOND)=561.864 E(ANGL)=195.362 | | E(DIHE)=2016.229 E(IMPR)=73.707 E(VDW )=1176.687 E(ELEC)=-26413.228 | | E(HARM)=0.000 E(CDIH)=3.095 E(NOE )=2.567 E(SANI)=72.840 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22310.726 grad(E)=3.000 E(BOND)=562.138 E(ANGL)=195.486 | | E(DIHE)=2016.271 E(IMPR)=74.585 E(VDW )=1178.007 E(ELEC)=-26415.817 | | E(HARM)=0.000 E(CDIH)=3.094 E(NOE )=2.572 E(SANI)=72.938 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22311.497 grad(E)=1.367 E(BOND)=561.904 E(ANGL)=195.301 | | E(DIHE)=2016.247 E(IMPR)=73.652 E(VDW )=1177.302 E(ELEC)=-26414.453 | | E(HARM)=0.000 E(CDIH)=3.095 E(NOE )=2.569 E(SANI)=72.886 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-22312.313 grad(E)=0.892 E(BOND)=562.068 E(ANGL)=195.219 | | E(DIHE)=2016.278 E(IMPR)=73.381 E(VDW )=1177.889 E(ELEC)=-26415.764 | | E(HARM)=0.000 E(CDIH)=3.088 E(NOE )=2.570 E(SANI)=72.956 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22312.403 grad(E)=1.081 E(BOND)=562.195 E(ANGL)=195.247 | | E(DIHE)=2016.293 E(IMPR)=73.418 E(VDW )=1178.166 E(ELEC)=-26416.367 | | E(HARM)=0.000 E(CDIH)=3.085 E(NOE )=2.571 E(SANI)=72.988 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.070 grad(E)=0.863 E(BOND)=562.257 E(ANGL)=195.061 | | E(DIHE)=2016.275 E(IMPR)=73.204 E(VDW )=1178.688 E(ELEC)=-26417.253 | | E(HARM)=0.000 E(CDIH)=3.075 E(NOE )=2.572 E(SANI)=73.051 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22313.119 grad(E)=1.050 E(BOND)=562.302 E(ANGL)=195.023 | | E(DIHE)=2016.269 E(IMPR)=73.262 E(VDW )=1178.875 E(ELEC)=-26417.566 | | E(HARM)=0.000 E(CDIH)=3.071 E(NOE )=2.573 E(SANI)=73.073 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.623 grad(E)=1.769 E(BOND)=562.291 E(ANGL)=194.659 | | E(DIHE)=2016.225 E(IMPR)=73.540 E(VDW )=1179.561 E(ELEC)=-26418.680 | | E(HARM)=0.000 E(CDIH)=3.055 E(NOE )=2.573 E(SANI)=73.152 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22313.657 grad(E)=1.423 E(BOND)=562.279 E(ANGL)=194.714 | | E(DIHE)=2016.234 E(IMPR)=73.384 E(VDW )=1179.423 E(ELEC)=-26418.458 | | E(HARM)=0.000 E(CDIH)=3.058 E(NOE )=2.573 E(SANI)=73.136 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.413 grad(E)=0.826 E(BOND)=562.320 E(ANGL)=194.515 | | E(DIHE)=2016.197 E(IMPR)=73.166 E(VDW )=1179.977 E(ELEC)=-26419.407 | | E(HARM)=0.000 E(CDIH)=3.044 E(NOE )=2.573 E(SANI)=73.203 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.562 grad(E)=0.884 E(BOND)=562.412 E(ANGL)=194.467 | | E(DIHE)=2016.173 E(IMPR)=73.221 E(VDW )=1180.363 E(ELEC)=-26420.055 | | E(HARM)=0.000 E(CDIH)=3.035 E(NOE )=2.573 E(SANI)=73.248 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.081 grad(E)=0.736 E(BOND)=562.419 E(ANGL)=194.389 | | E(DIHE)=2016.168 E(IMPR)=73.134 E(VDW )=1180.688 E(ELEC)=-26420.764 | | E(HARM)=0.000 E(CDIH)=3.028 E(NOE )=2.574 E(SANI)=73.283 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.622 grad(E)=0.985 E(BOND)=562.627 E(ANGL)=194.450 | | E(DIHE)=2016.159 E(IMPR)=73.203 E(VDW )=1181.520 E(ELEC)=-26422.541 | | E(HARM)=0.000 E(CDIH)=3.013 E(NOE )=2.575 E(SANI)=73.372 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.891 grad(E)=1.964 E(BOND)=563.193 E(ANGL)=194.652 | | E(DIHE)=2016.037 E(IMPR)=73.859 E(VDW )=1182.818 E(ELEC)=-26425.500 | | E(HARM)=0.000 E(CDIH)=2.984 E(NOE )=2.579 E(SANI)=73.486 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22316.229 grad(E)=1.105 E(BOND)=562.902 E(ANGL)=194.506 | | E(DIHE)=2016.088 E(IMPR)=73.244 E(VDW )=1182.257 E(ELEC)=-26424.236 | | E(HARM)=0.000 E(CDIH)=2.996 E(NOE )=2.577 E(SANI)=73.437 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-22316.647 grad(E)=1.625 E(BOND)=563.286 E(ANGL)=194.589 | | E(DIHE)=2016.067 E(IMPR)=73.444 E(VDW )=1183.023 E(ELEC)=-26426.120 | | E(HARM)=0.000 E(CDIH)=2.977 E(NOE )=2.579 E(SANI)=73.507 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22316.692 grad(E)=1.241 E(BOND)=563.182 E(ANGL)=194.551 | | E(DIHE)=2016.072 E(IMPR)=73.286 E(VDW )=1182.840 E(ELEC)=-26425.673 | | E(HARM)=0.000 E(CDIH)=2.982 E(NOE )=2.578 E(SANI)=73.490 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-22317.418 grad(E)=0.889 E(BOND)=563.440 E(ANGL)=194.575 | | E(DIHE)=2016.074 E(IMPR)=73.047 E(VDW )=1183.454 E(ELEC)=-26427.093 | | E(HARM)=0.000 E(CDIH)=2.968 E(NOE )=2.579 E(SANI)=73.538 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.764 grad(E)=1.077 E(BOND)=563.914 E(ANGL)=194.782 | | E(DIHE)=2016.079 E(IMPR)=73.013 E(VDW )=1184.275 E(ELEC)=-26428.959 | | E(HARM)=0.000 E(CDIH)=2.951 E(NOE )=2.581 E(SANI)=73.601 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.856 grad(E)=2.300 E(BOND)=564.160 E(ANGL)=194.875 | | E(DIHE)=2016.090 E(IMPR)=73.431 E(VDW )=1185.307 E(ELEC)=-26430.911 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=2.583 E(SANI)=73.663 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.176 grad(E)=1.179 E(BOND)=564.009 E(ANGL)=194.779 | | E(DIHE)=2016.085 E(IMPR)=72.965 E(VDW )=1184.820 E(ELEC)=-26429.996 | | E(HARM)=0.000 E(CDIH)=2.948 E(NOE )=2.582 E(SANI)=73.634 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.856 grad(E)=0.860 E(BOND)=564.027 E(ANGL)=194.704 | | E(DIHE)=2016.071 E(IMPR)=72.822 E(VDW )=1185.345 E(ELEC)=-26431.030 | | E(HARM)=0.000 E(CDIH)=2.949 E(NOE )=2.582 E(SANI)=73.672 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22319.356 grad(E)=0.849 E(BOND)=564.260 E(ANGL)=194.851 | | E(DIHE)=2016.050 E(IMPR)=72.814 E(VDW )=1186.345 E(ELEC)=-26432.956 | | E(HARM)=0.000 E(CDIH)=2.951 E(NOE )=2.584 E(SANI)=73.745 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-22320.116 grad(E)=0.779 E(BOND)=563.973 E(ANGL)=194.687 | | E(DIHE)=2016.051 E(IMPR)=72.702 E(VDW )=1187.124 E(ELEC)=-26433.970 | | E(HARM)=0.000 E(CDIH)=2.947 E(NOE )=2.587 E(SANI)=73.782 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22320.275 grad(E)=1.094 E(BOND)=563.855 E(ANGL)=194.683 | | E(DIHE)=2016.053 E(IMPR)=72.795 E(VDW )=1187.688 E(ELEC)=-26434.692 | | E(HARM)=0.000 E(CDIH)=2.944 E(NOE )=2.589 E(SANI)=73.809 | ------------------------------------------------------------------------------- NBONDS: found 803618 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22319.730 grad(E)=2.995 E(BOND)=563.520 E(ANGL)=194.758 | | E(DIHE)=2016.114 E(IMPR)=73.772 E(VDW )=1189.103 E(ELEC)=-26436.362 | | E(HARM)=0.000 E(CDIH)=2.928 E(NOE )=2.596 E(SANI)=73.842 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22320.630 grad(E)=1.033 E(BOND)=563.682 E(ANGL)=194.658 | | E(DIHE)=2016.076 E(IMPR)=72.710 E(VDW )=1188.229 E(ELEC)=-26435.336 | | E(HARM)=0.000 E(CDIH)=2.938 E(NOE )=2.591 E(SANI)=73.821 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-22321.058 grad(E)=0.760 E(BOND)=563.488 E(ANGL)=194.626 | | E(DIHE)=2016.088 E(IMPR)=72.596 E(VDW )=1188.716 E(ELEC)=-26435.914 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=2.593 E(SANI)=73.819 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22321.128 grad(E)=0.956 E(BOND)=563.392 E(ANGL)=194.633 | | E(DIHE)=2016.096 E(IMPR)=72.664 E(VDW )=1189.012 E(ELEC)=-26436.264 | | E(HARM)=0.000 E(CDIH)=2.925 E(NOE )=2.595 E(SANI)=73.818 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-22321.768 grad(E)=0.703 E(BOND)=563.211 E(ANGL)=194.640 | | E(DIHE)=2016.085 E(IMPR)=72.562 E(VDW )=1189.669 E(ELEC)=-26437.247 | | E(HARM)=0.000 E(CDIH)=2.916 E(NOE )=2.596 E(SANI)=73.801 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22322.025 grad(E)=0.854 E(BOND)=563.120 E(ANGL)=194.787 | | E(DIHE)=2016.074 E(IMPR)=72.655 E(VDW )=1190.435 E(ELEC)=-26438.382 | | E(HARM)=0.000 E(CDIH)=2.906 E(NOE )=2.598 E(SANI)=73.783 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-22322.641 grad(E)=1.541 E(BOND)=563.261 E(ANGL)=195.081 | | E(DIHE)=2016.028 E(IMPR)=72.935 E(VDW )=1191.473 E(ELEC)=-26440.692 | | E(HARM)=0.000 E(CDIH)=2.911 E(NOE )=2.597 E(SANI)=73.766 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22322.647 grad(E)=1.409 E(BOND)=563.237 E(ANGL)=195.040 | | E(DIHE)=2016.032 E(IMPR)=72.874 E(VDW )=1191.379 E(ELEC)=-26440.484 | | E(HARM)=0.000 E(CDIH)=2.910 E(NOE )=2.597 E(SANI)=73.767 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-22323.340 grad(E)=0.858 E(BOND)=563.376 E(ANGL)=195.412 | | E(DIHE)=2016.020 E(IMPR)=72.769 E(VDW )=1192.350 E(ELEC)=-26442.526 | | E(HARM)=0.000 E(CDIH)=2.919 E(NOE )=2.596 E(SANI)=73.744 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22323.349 grad(E)=0.927 E(BOND)=563.409 E(ANGL)=195.479 | | E(DIHE)=2016.018 E(IMPR)=72.800 E(VDW )=1192.476 E(ELEC)=-26442.789 | | E(HARM)=0.000 E(CDIH)=2.920 E(NOE )=2.596 E(SANI)=73.741 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-22323.763 grad(E)=0.864 E(BOND)=563.423 E(ANGL)=195.552 | | E(DIHE)=2016.025 E(IMPR)=72.738 E(VDW )=1192.922 E(ELEC)=-26443.678 | | E(HARM)=0.000 E(CDIH)=2.920 E(NOE )=2.596 E(SANI)=73.741 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22323.903 grad(E)=1.359 E(BOND)=563.468 E(ANGL)=195.669 | | E(DIHE)=2016.033 E(IMPR)=72.875 E(VDW )=1193.378 E(ELEC)=-26444.583 | | E(HARM)=0.000 E(CDIH)=2.920 E(NOE )=2.595 E(SANI)=73.742 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-22324.609 grad(E)=0.970 E(BOND)=563.601 E(ANGL)=195.857 | | E(DIHE)=2016.056 E(IMPR)=72.728 E(VDW )=1194.291 E(ELEC)=-26446.408 | | E(HARM)=0.000 E(CDIH)=2.915 E(NOE )=2.594 E(SANI)=73.758 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22324.665 grad(E)=1.192 E(BOND)=563.682 E(ANGL)=195.970 | | E(DIHE)=2016.065 E(IMPR)=72.803 E(VDW )=1194.636 E(ELEC)=-26447.093 | | E(HARM)=0.000 E(CDIH)=2.914 E(NOE )=2.594 E(SANI)=73.765 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-22325.490 grad(E)=0.835 E(BOND)=563.768 E(ANGL)=196.038 | | E(DIHE)=2016.044 E(IMPR)=72.604 E(VDW )=1195.614 E(ELEC)=-26448.845 | | E(HARM)=0.000 E(CDIH)=2.909 E(NOE )=2.595 E(SANI)=73.783 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22325.715 grad(E)=1.047 E(BOND)=563.920 E(ANGL)=196.190 | | E(DIHE)=2016.027 E(IMPR)=72.736 E(VDW )=1196.467 E(ELEC)=-26450.354 | | E(HARM)=0.000 E(CDIH)=2.904 E(NOE )=2.596 E(SANI)=73.799 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22326.931 grad(E)=0.874 E(BOND)=563.799 E(ANGL)=195.962 | | E(DIHE)=2016.050 E(IMPR)=72.668 E(VDW )=1197.844 E(ELEC)=-26452.568 | | E(HARM)=0.000 E(CDIH)=2.908 E(NOE )=2.603 E(SANI)=73.803 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22327.473 grad(E)=1.332 E(BOND)=563.935 E(ANGL)=196.030 | | E(DIHE)=2016.083 E(IMPR)=72.880 E(VDW )=1199.596 E(ELEC)=-26455.333 | | E(HARM)=0.000 E(CDIH)=2.913 E(NOE )=2.613 E(SANI)=73.810 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22324.939 grad(E)=5.267 E(BOND)=564.428 E(ANGL)=196.222 | | E(DIHE)=2016.115 E(IMPR)=76.542 E(VDW )=1202.872 E(ELEC)=-26460.483 | | E(HARM)=0.000 E(CDIH)=2.948 E(NOE )=2.637 E(SANI)=73.781 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22327.984 grad(E)=1.286 E(BOND)=564.005 E(ANGL)=195.996 | | E(DIHE)=2016.091 E(IMPR)=72.873 E(VDW )=1200.536 E(ELEC)=-26456.828 | | E(HARM)=0.000 E(CDIH)=2.923 E(NOE )=2.620 E(SANI)=73.801 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-22328.776 grad(E)=1.010 E(BOND)=563.985 E(ANGL)=195.831 | | E(DIHE)=2016.070 E(IMPR)=72.763 E(VDW )=1201.433 E(ELEC)=-26458.199 | | E(HARM)=0.000 E(CDIH)=2.940 E(NOE )=2.627 E(SANI)=73.774 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22329.493 grad(E)=1.313 E(BOND)=564.184 E(ANGL)=195.788 | | E(DIHE)=2016.028 E(IMPR)=72.962 E(VDW )=1203.452 E(ELEC)=-26461.240 | | E(HARM)=0.000 E(CDIH)=2.977 E(NOE )=2.643 E(SANI)=73.714 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22329.428 grad(E)=2.929 E(BOND)=564.886 E(ANGL)=195.910 | | E(DIHE)=2015.983 E(IMPR)=74.009 E(VDW )=1206.469 E(ELEC)=-26465.976 | | E(HARM)=0.000 E(CDIH)=3.029 E(NOE )=2.668 E(SANI)=73.594 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22330.232 grad(E)=1.332 E(BOND)=564.437 E(ANGL)=195.739 | | E(DIHE)=2016.004 E(IMPR)=72.915 E(VDW )=1204.918 E(ELEC)=-26463.557 | | E(HARM)=0.000 E(CDIH)=3.002 E(NOE )=2.655 E(SANI)=73.655 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-22331.105 grad(E)=1.123 E(BOND)=564.890 E(ANGL)=195.632 | | E(DIHE)=2015.993 E(IMPR)=72.988 E(VDW )=1206.357 E(ELEC)=-26466.259 | | E(HARM)=0.000 E(CDIH)=3.018 E(NOE )=2.665 E(SANI)=73.611 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22331.135 grad(E)=1.319 E(BOND)=565.013 E(ANGL)=195.635 | | E(DIHE)=2015.991 E(IMPR)=73.115 E(VDW )=1206.679 E(ELEC)=-26466.859 | | E(HARM)=0.000 E(CDIH)=3.021 E(NOE )=2.667 E(SANI)=73.602 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-22332.350 grad(E)=0.853 E(BOND)=565.681 E(ANGL)=195.564 | | E(DIHE)=2016.024 E(IMPR)=72.879 E(VDW )=1208.419 E(ELEC)=-26470.172 | | E(HARM)=0.000 E(CDIH)=3.030 E(NOE )=2.679 E(SANI)=73.546 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22332.591 grad(E)=1.011 E(BOND)=566.281 E(ANGL)=195.684 | | E(DIHE)=2016.050 E(IMPR)=72.978 E(VDW )=1209.630 E(ELEC)=-26472.447 | | E(HARM)=0.000 E(CDIH)=3.036 E(NOE )=2.688 E(SANI)=73.509 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-22333.470 grad(E)=1.536 E(BOND)=566.809 E(ANGL)=195.688 | | E(DIHE)=2016.048 E(IMPR)=73.122 E(VDW )=1211.208 E(ELEC)=-26475.553 | | E(HARM)=0.000 E(CDIH)=3.038 E(NOE )=2.697 E(SANI)=73.474 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22333.477 grad(E)=1.675 E(BOND)=566.872 E(ANGL)=195.703 | | E(DIHE)=2016.048 E(IMPR)=73.188 E(VDW )=1211.364 E(ELEC)=-26475.858 | | E(HARM)=0.000 E(CDIH)=3.038 E(NOE )=2.698 E(SANI)=73.470 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-22334.293 grad(E)=1.048 E(BOND)=567.588 E(ANGL)=195.954 | | E(DIHE)=2016.065 E(IMPR)=73.015 E(VDW )=1213.094 E(ELEC)=-26479.198 | | E(HARM)=0.000 E(CDIH)=3.041 E(NOE )=2.709 E(SANI)=73.440 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22334.298 grad(E)=0.973 E(BOND)=567.525 E(ANGL)=195.924 | | E(DIHE)=2016.063 E(IMPR)=72.985 E(VDW )=1212.965 E(ELEC)=-26478.951 | | E(HARM)=0.000 E(CDIH)=3.040 E(NOE )=2.708 E(SANI)=73.442 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-22334.729 grad(E)=0.813 E(BOND)=567.562 E(ANGL)=195.867 | | E(DIHE)=2016.036 E(IMPR)=72.891 E(VDW )=1213.445 E(ELEC)=-26479.723 | | E(HARM)=0.000 E(CDIH)=3.044 E(NOE )=2.710 E(SANI)=73.438 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22335.283 grad(E)=1.081 E(BOND)=567.813 E(ANGL)=195.856 | | E(DIHE)=2015.954 E(IMPR)=73.037 E(VDW )=1214.895 E(ELEC)=-26482.038 | | E(HARM)=0.000 E(CDIH)=3.054 E(NOE )=2.718 E(SANI)=73.428 | ------------------------------------------------------------------------------- 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: 5833 atoms have been selected out of 5833 SELRPN: 5833 atoms have been selected out of 5833 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17475 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10603 exclusions and 5857 interactions(1-4) NBONDS: found 804060 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16803.718 grad(E)=15.795 E(BOND)=567.813 E(ANGL)=195.856 | | E(DIHE)=2687.939 E(IMPR)=73.037 E(VDW )=6074.475 E(ELEC)=-26482.038 | | E(HARM)=0.000 E(CDIH)=3.054 E(NOE )=2.718 E(SANI)=73.428 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.445 grad(E)=15.647 E(BOND)=568.227 E(ANGL)=196.559 | | E(DIHE)=2687.871 E(IMPR)=73.033 E(VDW )=6054.848 E(ELEC)=-26479.186 | | E(HARM)=0.000 E(CDIH)=3.052 E(NOE )=2.721 E(SANI)=73.431 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.277 grad(E)=14.425 E(BOND)=574.595 E(ANGL)=205.255 | | E(DIHE)=2687.268 E(IMPR)=73.416 E(VDW )=5879.442 E(ELEC)=-26453.496 | | E(HARM)=0.000 E(CDIH)=3.039 E(NOE )=2.745 E(SANI)=73.460 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17644.204 grad(E)=18.559 E(BOND)=899.132 E(ANGL)=527.096 | | E(DIHE)=2682.470 E(IMPR)=119.090 E(VDW )=4242.138 E(ELEC)=-26194.081 | | E(HARM)=0.000 E(CDIH)=3.030 E(NOE )=3.014 E(SANI)=73.908 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.826 grad(E)=63.689 E(BOND)=1386.889 E(ANGL)=520.737 | | E(DIHE)=2686.828 E(IMPR)=831.486 E(VDW )=2636.853 E(ELEC)=-25833.079 | | E(HARM)=0.000 E(CDIH)=2.891 E(NOE )=3.461 E(SANI)=75.108 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18047.032 grad(E)=31.803 E(BOND)=1085.960 E(ANGL)=466.661 | | E(DIHE)=2684.243 E(IMPR)=254.734 E(VDW )=3391.807 E(ELEC)=-26010.935 | | E(HARM)=0.000 E(CDIH)=2.798 E(NOE )=3.222 E(SANI)=74.477 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18348.770 grad(E)=30.257 E(BOND)=1336.613 E(ANGL)=473.409 | | E(DIHE)=2688.919 E(IMPR)=277.536 E(VDW )=2615.016 E(ELEC)=-25821.643 | | E(HARM)=0.000 E(CDIH)=2.864 E(NOE )=3.481 E(SANI)=75.034 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18368.688 grad(E)=23.417 E(BOND)=1276.420 E(ANGL)=459.191 | | E(DIHE)=2687.892 E(IMPR)=221.738 E(VDW )=2764.266 E(ELEC)=-25859.365 | | E(HARM)=0.000 E(CDIH)=2.830 E(NOE )=3.425 E(SANI)=74.915 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-18639.796 grad(E)=16.204 E(BOND)=1325.023 E(ANGL)=448.849 | | E(DIHE)=2688.673 E(IMPR)=141.105 E(VDW )=2455.830 E(ELEC)=-25780.559 | | E(HARM)=0.000 E(CDIH)=2.787 E(NOE )=3.545 E(SANI)=74.951 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18771.304 grad(E)=20.956 E(BOND)=1407.720 E(ANGL)=473.096 | | E(DIHE)=2689.895 E(IMPR)=191.170 E(VDW )=2061.028 E(ELEC)=-25675.713 | | E(HARM)=0.000 E(CDIH)=2.744 E(NOE )=3.723 E(SANI)=75.032 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19275.560 grad(E)=15.503 E(BOND)=1326.843 E(ANGL)=489.434 | | E(DIHE)=2687.326 E(IMPR)=150.816 E(VDW )=1516.351 E(ELEC)=-25527.573 | | E(HARM)=0.000 E(CDIH)=2.616 E(NOE )=3.994 E(SANI)=74.632 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19509.907 grad(E)=22.871 E(BOND)=1310.674 E(ANGL)=710.938 | | E(DIHE)=2684.943 E(IMPR)=183.754 E(VDW )=856.089 E(ELEC)=-25338.373 | | E(HARM)=0.000 E(CDIH)=3.364 E(NOE )=4.404 E(SANI)=74.300 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18548.791 grad(E)=96.383 E(BOND)=1082.187 E(ANGL)=918.688 | | E(DIHE)=2681.086 E(IMPR)=1754.158 E(VDW )=-129.126 E(ELEC)=-24938.696 | | E(HARM)=0.000 E(CDIH)=3.330 E(NOE )=5.254 E(SANI)=74.330 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19719.114 grad(E)=28.438 E(BOND)=1219.430 E(ANGL)=744.133 | | E(DIHE)=2683.626 E(IMPR)=208.342 E(VDW )=568.689 E(ELEC)=-25225.572 | | E(HARM)=0.000 E(CDIH)=3.345 E(NOE )=4.619 E(SANI)=74.274 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20071.261 grad(E)=21.214 E(BOND)=1122.813 E(ANGL)=709.384 | | E(DIHE)=2681.395 E(IMPR)=163.897 E(VDW )=262.066 E(ELEC)=-25093.087 | | E(HARM)=0.000 E(CDIH)=3.028 E(NOE )=4.851 E(SANI)=74.393 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20423.587 grad(E)=25.578 E(BOND)=1023.580 E(ANGL)=740.620 | | E(DIHE)=2677.275 E(IMPR)=262.130 E(VDW )=-431.402 E(ELEC)=-24778.650 | | E(HARM)=0.000 E(CDIH)=2.566 E(NOE )=5.482 E(SANI)=74.812 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20871.358 grad(E)=23.875 E(BOND)=977.099 E(ANGL)=695.875 | | E(DIHE)=2677.781 E(IMPR)=235.259 E(VDW )=-1137.902 E(ELEC)=-24404.302 | | E(HARM)=0.000 E(CDIH)=2.707 E(NOE )=6.206 E(SANI)=75.919 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20885.957 grad(E)=20.079 E(BOND)=968.854 E(ANGL)=692.696 | | E(DIHE)=2677.669 E(IMPR)=186.828 E(VDW )=-1036.423 E(ELEC)=-24460.086 | | E(HARM)=0.000 E(CDIH)=2.679 E(NOE )=6.087 E(SANI)=75.740 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.792 grad(E)=11.709 E(BOND)=904.244 E(ANGL)=602.872 | | E(DIHE)=2680.310 E(IMPR)=131.089 E(VDW )=-1381.327 E(ELEC)=-24271.276 | | E(HARM)=0.000 E(CDIH)=3.411 E(NOE )=6.356 E(SANI)=76.529 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21279.378 grad(E)=13.886 E(BOND)=908.539 E(ANGL)=606.008 | | E(DIHE)=2681.758 E(IMPR)=146.041 E(VDW )=-1511.401 E(ELEC)=-24197.531 | | E(HARM)=0.000 E(CDIH)=3.853 E(NOE )=6.474 E(SANI)=76.881 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21244.778 grad(E)=42.289 E(BOND)=860.543 E(ANGL)=596.923 | | E(DIHE)=2679.797 E(IMPR)=356.914 E(VDW )=-1729.808 E(ELEC)=-24097.236 | | E(HARM)=0.000 E(CDIH)=4.200 E(NOE )=6.493 E(SANI)=77.395 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21361.104 grad(E)=18.384 E(BOND)=881.181 E(ANGL)=593.955 | | E(DIHE)=2680.795 E(IMPR)=158.813 E(VDW )=-1611.351 E(ELEC)=-24152.072 | | E(HARM)=0.000 E(CDIH)=4.002 E(NOE )=6.479 E(SANI)=77.092 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21495.168 grad(E)=13.135 E(BOND)=848.359 E(ANGL)=584.522 | | E(DIHE)=2679.577 E(IMPR)=131.534 E(VDW )=-1715.989 E(ELEC)=-24110.944 | | E(HARM)=0.000 E(CDIH)=3.993 E(NOE )=6.451 E(SANI)=77.329 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21590.314 grad(E)=14.262 E(BOND)=820.048 E(ANGL)=610.571 | | E(DIHE)=2677.901 E(IMPR)=149.551 E(VDW )=-1900.082 E(ELEC)=-24036.620 | | E(HARM)=0.000 E(CDIH)=4.011 E(NOE )=6.419 E(SANI)=77.886 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.670 grad(E)=12.050 E(BOND)=783.867 E(ANGL)=581.233 | | E(DIHE)=2677.725 E(IMPR)=134.630 E(VDW )=-2071.683 E(ELEC)=-23981.064 | | E(HARM)=0.000 E(CDIH)=3.645 E(NOE )=6.339 E(SANI)=78.637 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.387 grad(E)=18.387 E(BOND)=772.492 E(ANGL)=580.308 | | E(DIHE)=2677.679 E(IMPR)=190.042 E(VDW )=-2239.840 E(ELEC)=-23924.233 | | E(HARM)=0.000 E(CDIH)=3.352 E(NOE )=6.284 E(SANI)=79.528 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-22066.231 grad(E)=20.964 E(BOND)=790.840 E(ANGL)=559.645 | | E(DIHE)=2678.387 E(IMPR)=192.969 E(VDW )=-2547.190 E(ELEC)=-23831.686 | | E(HARM)=0.000 E(CDIH)=3.110 E(NOE )=6.190 E(SANI)=81.505 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22074.642 grad(E)=17.563 E(BOND)=780.408 E(ANGL)=555.176 | | E(DIHE)=2678.201 E(IMPR)=166.981 E(VDW )=-2499.091 E(ELEC)=-23846.815 | | E(HARM)=0.000 E(CDIH)=3.145 E(NOE )=6.198 E(SANI)=81.157 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21990.455 grad(E)=41.000 E(BOND)=808.469 E(ANGL)=522.839 | | E(DIHE)=2678.850 E(IMPR)=383.322 E(VDW )=-2671.409 E(ELEC)=-23804.297 | | E(HARM)=0.000 E(CDIH)=3.327 E(NOE )=6.123 E(SANI)=82.321 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22151.637 grad(E)=15.057 E(BOND)=784.109 E(ANGL)=533.480 | | E(DIHE)=2678.374 E(IMPR)=162.027 E(VDW )=-2571.008 E(ELEC)=-23829.591 | | E(HARM)=0.000 E(CDIH)=3.203 E(NOE )=6.160 E(SANI)=81.609 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22249.222 grad(E)=11.407 E(BOND)=778.349 E(ANGL)=505.717 | | E(DIHE)=2678.271 E(IMPR)=141.910 E(VDW )=-2621.611 E(ELEC)=-23823.079 | | E(HARM)=0.000 E(CDIH)=3.382 E(NOE )=6.127 E(SANI)=81.711 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22335.814 grad(E)=11.630 E(BOND)=797.077 E(ANGL)=488.338 | | E(DIHE)=2678.479 E(IMPR)=143.416 E(VDW )=-2726.301 E(ELEC)=-23808.893 | | E(HARM)=0.000 E(CDIH)=3.977 E(NOE )=6.075 E(SANI)=82.017 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22490.922 grad(E)=11.804 E(BOND)=787.351 E(ANGL)=489.254 | | E(DIHE)=2677.714 E(IMPR)=141.916 E(VDW )=-2904.134 E(ELEC)=-23774.492 | | E(HARM)=0.000 E(CDIH)=3.783 E(NOE )=6.080 E(SANI)=81.606 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22503.198 grad(E)=15.577 E(BOND)=791.312 E(ANGL)=501.198 | | E(DIHE)=2677.494 E(IMPR)=165.433 E(VDW )=-2968.188 E(ELEC)=-23761.733 | | E(HARM)=0.000 E(CDIH)=3.719 E(NOE )=6.086 E(SANI)=81.482 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22563.285 grad(E)=28.767 E(BOND)=806.992 E(ANGL)=562.572 | | E(DIHE)=2675.377 E(IMPR)=229.092 E(VDW )=-3230.330 E(ELEC)=-23697.290 | | E(HARM)=0.000 E(CDIH)=3.163 E(NOE )=6.156 E(SANI)=80.984 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22605.083 grad(E)=16.517 E(BOND)=794.029 E(ANGL)=528.224 | | E(DIHE)=2676.138 E(IMPR)=157.954 E(VDW )=-3129.609 E(ELEC)=-23722.463 | | E(HARM)=0.000 E(CDIH)=3.361 E(NOE )=6.126 E(SANI)=81.156 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-22721.549 grad(E)=10.635 E(BOND)=808.699 E(ANGL)=554.771 | | E(DIHE)=2675.333 E(IMPR)=133.521 E(VDW )=-3313.084 E(ELEC)=-23671.172 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=6.186 E(SANI)=81.051 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22723.963 grad(E)=12.099 E(BOND)=812.840 E(ANGL)=561.277 | | E(DIHE)=2675.212 E(IMPR)=141.890 E(VDW )=-3342.862 E(ELEC)=-23662.671 | | E(HARM)=0.000 E(CDIH)=3.114 E(NOE )=6.198 E(SANI)=81.039 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22834.860 grad(E)=10.089 E(BOND)=813.383 E(ANGL)=541.271 | | E(DIHE)=2675.598 E(IMPR)=132.813 E(VDW )=-3468.560 E(ELEC)=-23620.012 | | E(HARM)=0.000 E(CDIH)=3.167 E(NOE )=6.246 E(SANI)=81.234 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22970.500 grad(E)=17.824 E(BOND)=861.744 E(ANGL)=538.432 | | E(DIHE)=2677.076 E(IMPR)=169.505 E(VDW )=-3810.570 E(ELEC)=-23498.398 | | E(HARM)=0.000 E(CDIH)=3.378 E(NOE )=6.424 E(SANI)=81.908 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22844.144 grad(E)=46.815 E(BOND)=927.416 E(ANGL)=588.493 | | E(DIHE)=2679.578 E(IMPR)=437.860 E(VDW )=-4236.643 E(ELEC)=-23333.521 | | E(HARM)=0.000 E(CDIH)=3.242 E(NOE )=6.703 E(SANI)=82.730 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-23067.574 grad(E)=15.513 E(BOND)=877.194 E(ANGL)=545.514 | | E(DIHE)=2677.982 E(IMPR)=155.648 E(VDW )=-3982.507 E(ELEC)=-23433.445 | | E(HARM)=0.000 E(CDIH)=3.315 E(NOE )=6.523 E(SANI)=82.201 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-23194.874 grad(E)=12.060 E(BOND)=871.529 E(ANGL)=536.330 | | E(DIHE)=2678.082 E(IMPR)=140.892 E(VDW )=-4134.549 E(ELEC)=-23379.520 | | E(HARM)=0.000 E(CDIH)=3.294 E(NOE )=6.587 E(SANI)=82.481 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-23342.970 grad(E)=15.646 E(BOND)=889.714 E(ANGL)=572.606 | | E(DIHE)=2678.860 E(IMPR)=185.535 E(VDW )=-4531.533 E(ELEC)=-23231.605 | | E(HARM)=0.000 E(CDIH)=3.268 E(NOE )=6.796 E(SANI)=83.389 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-23479.429 grad(E)=21.478 E(BOND)=889.639 E(ANGL)=683.478 | | E(DIHE)=2677.621 E(IMPR)=250.157 E(VDW )=-5059.630 E(ELEC)=-23015.049 | | E(HARM)=0.000 E(CDIH)=2.800 E(NOE )=7.135 E(SANI)=84.420 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-23525.628 grad(E)=13.360 E(BOND)=880.512 E(ANGL)=629.051 | | E(DIHE)=2677.931 E(IMPR)=168.964 E(VDW )=-4888.483 E(ELEC)=-23087.584 | | E(HARM)=0.000 E(CDIH)=2.937 E(NOE )=7.012 E(SANI)=84.032 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-23695.951 grad(E)=16.298 E(BOND)=846.017 E(ANGL)=631.006 | | E(DIHE)=2676.612 E(IMPR)=175.846 E(VDW )=-5146.147 E(ELEC)=-22973.796 | | E(HARM)=0.000 E(CDIH)=2.799 E(NOE )=7.209 E(SANI)=84.502 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-23710.207 grad(E)=21.897 E(BOND)=840.264 E(ANGL)=641.713 | | E(DIHE)=2676.236 E(IMPR)=208.653 E(VDW )=-5241.680 E(ELEC)=-22930.153 | | E(HARM)=0.000 E(CDIH)=2.756 E(NOE )=7.290 E(SANI)=84.713 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-23839.562 grad(E)=18.639 E(BOND)=830.736 E(ANGL)=683.864 | | E(DIHE)=2677.036 E(IMPR)=218.969 E(VDW )=-5574.717 E(ELEC)=-22771.573 | | E(HARM)=0.000 E(CDIH)=2.770 E(NOE )=7.633 E(SANI)=85.720 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-23852.381 grad(E)=13.402 E(BOND)=828.144 E(ANGL)=668.912 | | E(DIHE)=2676.788 E(IMPR)=186.099 E(VDW )=-5499.996 E(ELEC)=-22808.113 | | E(HARM)=0.000 E(CDIH)=2.764 E(NOE )=7.550 E(SANI)=85.469 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-23949.204 grad(E)=11.236 E(BOND)=808.754 E(ANGL)=652.497 | | E(DIHE)=2676.989 E(IMPR)=172.647 E(VDW )=-5595.136 E(ELEC)=-22761.452 | | E(HARM)=0.000 E(CDIH)=2.909 E(NOE )=7.680 E(SANI)=85.906 | ------------------------------------------------------------------------------- NBONDS: found 797976 intra-atom interactions --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-24156.158 grad(E)=11.667 E(BOND)=795.350 E(ANGL)=646.876 | | E(DIHE)=2678.766 E(IMPR)=182.472 E(VDW )=-6017.746 E(ELEC)=-22542.239 | | E(HARM)=0.000 E(CDIH)=3.818 E(NOE )=8.346 E(SANI)=88.200 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-24297.105 grad(E)=23.551 E(BOND)=755.208 E(ANGL)=662.700 | | E(DIHE)=2679.308 E(IMPR)=251.724 E(VDW )=-6418.815 E(ELEC)=-22331.028 | | E(HARM)=0.000 E(CDIH)=4.620 E(NOE )=9.224 E(SANI)=89.955 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-24322.654 grad(E)=16.564 E(BOND)=753.913 E(ANGL)=644.157 | | E(DIHE)=2679.049 E(IMPR)=197.716 E(VDW )=-6309.938 E(ELEC)=-22390.299 | | E(HARM)=0.000 E(CDIH)=4.358 E(NOE )=8.965 E(SANI)=89.426 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-24347.970 grad(E)=29.057 E(BOND)=744.688 E(ANGL)=688.666 | | E(DIHE)=2679.192 E(IMPR)=263.259 E(VDW )=-6592.095 E(ELEC)=-22236.202 | | E(HARM)=0.000 E(CDIH)=4.523 E(NOE )=9.730 E(SANI)=90.270 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-24412.737 grad(E)=13.871 E(BOND)=739.898 E(ANGL)=658.023 | | E(DIHE)=2679.036 E(IMPR)=178.343 E(VDW )=-6464.826 E(ELEC)=-22306.866 | | E(HARM)=0.000 E(CDIH)=4.437 E(NOE )=9.367 E(SANI)=89.851 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-24503.366 grad(E)=8.848 E(BOND)=730.681 E(ANGL)=657.059 | | E(DIHE)=2679.309 E(IMPR)=151.697 E(VDW )=-6581.538 E(ELEC)=-22244.881 | | E(HARM)=0.000 E(CDIH)=4.603 E(NOE )=9.691 E(SANI)=90.013 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-24522.381 grad(E)=11.584 E(BOND)=728.905 E(ANGL)=661.695 | | E(DIHE)=2679.558 E(IMPR)=166.235 E(VDW )=-6662.839 E(ELEC)=-22200.754 | | E(HARM)=0.000 E(CDIH)=4.731 E(NOE )=9.932 E(SANI)=90.156 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-24642.312 grad(E)=9.796 E(BOND)=722.510 E(ANGL)=631.535 | | E(DIHE)=2680.150 E(IMPR)=154.289 E(VDW )=-6816.547 E(ELEC)=-22120.260 | | E(HARM)=0.000 E(CDIH)=5.324 E(NOE )=10.366 E(SANI)=90.321 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-24697.331 grad(E)=16.823 E(BOND)=737.072 E(ANGL)=619.048 | | E(DIHE)=2681.129 E(IMPR)=179.145 E(VDW )=-7003.712 E(ELEC)=-22017.813 | | E(HARM)=0.000 E(CDIH)=6.196 E(NOE )=10.956 E(SANI)=90.648 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24607.773 grad(E)=35.704 E(BOND)=791.926 E(ANGL)=646.490 | | E(DIHE)=2683.074 E(IMPR)=339.683 E(VDW )=-7341.382 E(ELEC)=-21838.046 | | E(HARM)=0.000 E(CDIH)=6.939 E(NOE )=12.055 E(SANI)=91.487 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24767.015 grad(E)=10.304 E(BOND)=751.387 E(ANGL)=621.060 | | E(DIHE)=2681.826 E(IMPR)=157.424 E(VDW )=-7141.201 E(ELEC)=-21946.308 | | E(HARM)=0.000 E(CDIH)=6.480 E(NOE )=11.377 E(SANI)=90.941 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-24814.890 grad(E)=8.757 E(BOND)=749.176 E(ANGL)=615.607 | | E(DIHE)=2681.938 E(IMPR)=152.549 E(VDW )=-7202.931 E(ELEC)=-21920.285 | | E(HARM)=0.000 E(CDIH)=6.413 E(NOE )=11.492 E(SANI)=91.150 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-24914.689 grad(E)=12.246 E(BOND)=767.060 E(ANGL)=623.903 | | E(DIHE)=2682.695 E(IMPR)=180.040 E(VDW )=-7477.966 E(ELEC)=-21800.814 | | E(HARM)=0.000 E(CDIH)=6.140 E(NOE )=12.063 E(SANI)=92.192 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-24981.580 grad(E)=20.126 E(BOND)=820.362 E(ANGL)=681.305 | | E(DIHE)=2684.286 E(IMPR)=207.666 E(VDW )=-7827.146 E(ELEC)=-21660.124 | | E(HARM)=0.000 E(CDIH)=5.777 E(NOE )=12.658 E(SANI)=93.636 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25009.878 grad(E)=12.415 E(BOND)=794.720 E(ANGL)=654.150 | | E(DIHE)=2683.677 E(IMPR)=162.475 E(VDW )=-7706.623 E(ELEC)=-21709.702 | | E(HARM)=0.000 E(CDIH)=5.900 E(NOE )=12.434 E(SANI)=93.092 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-25022.035 grad(E)=23.987 E(BOND)=824.009 E(ANGL)=677.522 | | E(DIHE)=2684.477 E(IMPR)=236.512 E(VDW )=-7932.668 E(ELEC)=-21624.394 | | E(HARM)=0.000 E(CDIH)=5.846 E(NOE )=12.732 E(SANI)=93.928 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25060.669 grad(E)=11.632 E(BOND)=807.374 E(ANGL)=663.264 | | E(DIHE)=2684.059 E(IMPR)=165.399 E(VDW )=-7828.534 E(ELEC)=-21664.200 | | E(HARM)=0.000 E(CDIH)=5.870 E(NOE )=12.586 E(SANI)=93.513 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-25134.991 grad(E)=7.679 E(BOND)=817.404 E(ANGL)=659.319 | | E(DIHE)=2685.134 E(IMPR)=153.592 E(VDW )=-7937.532 E(ELEC)=-21625.627 | | E(HARM)=0.000 E(CDIH)=6.205 E(NOE )=12.668 E(SANI)=93.848 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25180.323 grad(E)=7.476 E(BOND)=849.843 E(ANGL)=679.877 | | E(DIHE)=2687.156 E(IMPR)=159.109 E(VDW )=-8106.355 E(ELEC)=-21564.049 | | E(HARM)=0.000 E(CDIH)=6.782 E(NOE )=12.822 E(SANI)=94.492 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25242.205 grad(E)=9.455 E(BOND)=860.023 E(ANGL)=672.491 | | E(DIHE)=2688.029 E(IMPR)=162.985 E(VDW )=-8213.230 E(ELEC)=-21526.573 | | E(HARM)=0.000 E(CDIH)=6.707 E(NOE )=12.838 E(SANI)=94.526 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25247.434 grad(E)=12.766 E(BOND)=866.860 E(ANGL)=673.863 | | E(DIHE)=2688.423 E(IMPR)=175.083 E(VDW )=-8253.641 E(ELEC)=-21512.103 | | E(HARM)=0.000 E(CDIH)=6.680 E(NOE )=12.849 E(SANI)=94.551 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-25281.071 grad(E)=13.599 E(BOND)=889.147 E(ANGL)=692.323 | | E(DIHE)=2689.962 E(IMPR)=187.916 E(VDW )=-8390.641 E(ELEC)=-21463.448 | | E(HARM)=0.000 E(CDIH)=6.352 E(NOE )=12.882 E(SANI)=94.437 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25292.247 grad(E)=8.127 E(BOND)=879.304 E(ANGL)=682.954 | | E(DIHE)=2689.409 E(IMPR)=167.777 E(VDW )=-8345.874 E(ELEC)=-21479.607 | | E(HARM)=0.000 E(CDIH)=6.457 E(NOE )=12.866 E(SANI)=94.466 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-25324.830 grad(E)=6.597 E(BOND)=874.836 E(ANGL)=682.243 | | E(DIHE)=2689.374 E(IMPR)=162.271 E(VDW )=-8380.099 E(ELEC)=-21467.184 | | E(HARM)=0.000 E(CDIH)=6.552 E(NOE )=12.852 E(SANI)=94.325 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25368.605 grad(E)=9.756 E(BOND)=869.753 E(ANGL)=690.107 | | E(DIHE)=2689.385 E(IMPR)=180.671 E(VDW )=-8483.591 E(ELEC)=-21428.558 | | E(HARM)=0.000 E(CDIH)=6.870 E(NOE )=12.829 E(SANI)=93.929 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-25450.369 grad(E)=10.139 E(BOND)=853.394 E(ANGL)=698.593 | | E(DIHE)=2690.954 E(IMPR)=172.482 E(VDW )=-8604.441 E(ELEC)=-21375.486 | | E(HARM)=0.000 E(CDIH)=7.912 E(NOE )=12.773 E(SANI)=93.449 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25450.786 grad(E)=10.890 E(BOND)=853.130 E(ANGL)=700.469 | | E(DIHE)=2691.092 E(IMPR)=175.141 E(VDW )=-8613.376 E(ELEC)=-21371.429 | | E(HARM)=0.000 E(CDIH)=7.998 E(NOE )=12.771 E(SANI)=93.419 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-25405.728 grad(E)=27.280 E(BOND)=837.758 E(ANGL)=711.701 | | E(DIHE)=2693.137 E(IMPR)=271.222 E(VDW )=-8720.524 E(ELEC)=-21313.293 | | E(HARM)=0.000 E(CDIH)=8.482 E(NOE )=12.731 E(SANI)=93.057 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25483.029 grad(E)=8.587 E(BOND)=843.969 E(ANGL)=701.088 | | E(DIHE)=2691.863 E(IMPR)=170.995 E(VDW )=-8656.511 E(ELEC)=-21348.623 | | E(HARM)=0.000 E(CDIH)=8.184 E(NOE )=12.747 E(SANI)=93.260 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-25519.291 grad(E)=6.728 E(BOND)=833.868 E(ANGL)=689.471 | | E(DIHE)=2692.250 E(IMPR)=163.602 E(VDW )=-8680.764 E(ELEC)=-21331.890 | | E(HARM)=0.000 E(CDIH)=8.223 E(NOE )=12.714 E(SANI)=93.236 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-25568.160 grad(E)=7.507 E(BOND)=817.838 E(ANGL)=673.297 | | E(DIHE)=2693.789 E(IMPR)=165.344 E(VDW )=-8752.930 E(ELEC)=-21279.704 | | E(HARM)=0.000 E(CDIH)=8.356 E(NOE )=12.633 E(SANI)=93.218 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-25606.126 grad(E)=16.457 E(BOND)=794.157 E(ANGL)=653.596 | | E(DIHE)=2694.653 E(IMPR)=196.172 E(VDW )=-8831.001 E(ELEC)=-21227.257 | | E(HARM)=0.000 E(CDIH)=7.768 E(NOE )=12.494 E(SANI)=93.291 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25613.557 grad(E)=11.543 E(BOND)=799.291 E(ANGL)=657.166 | | E(DIHE)=2694.387 E(IMPR)=173.331 E(VDW )=-8809.093 E(ELEC)=-21242.359 | | E(HARM)=0.000 E(CDIH)=7.930 E(NOE )=12.529 E(SANI)=93.262 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-25665.073 grad(E)=9.190 E(BOND)=780.631 E(ANGL)=649.161 | | E(DIHE)=2694.500 E(IMPR)=169.495 E(VDW )=-8864.607 E(ELEC)=-21207.332 | | E(HARM)=0.000 E(CDIH)=7.360 E(NOE )=12.422 E(SANI)=93.297 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25666.036 grad(E)=10.420 E(BOND)=778.569 E(ANGL)=649.044 | | E(DIHE)=2694.528 E(IMPR)=173.704 E(VDW )=-8873.013 E(ELEC)=-21201.858 | | E(HARM)=0.000 E(CDIH)=7.276 E(NOE )=12.407 E(SANI)=93.307 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-25728.776 grad(E)=6.311 E(BOND)=763.160 E(ANGL)=646.837 | | E(DIHE)=2695.115 E(IMPR)=154.272 E(VDW )=-8928.872 E(ELEC)=-21172.221 | | E(HARM)=0.000 E(CDIH)=7.250 E(NOE )=12.292 E(SANI)=93.391 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25742.786 grad(E)=7.890 E(BOND)=756.328 E(ANGL)=651.230 | | E(DIHE)=2695.631 E(IMPR)=159.917 E(VDW )=-8968.690 E(ELEC)=-21150.151 | | E(HARM)=0.000 E(CDIH)=7.241 E(NOE )=12.222 E(SANI)=93.486 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-25806.615 grad(E)=6.861 E(BOND)=739.228 E(ANGL)=643.776 | | E(DIHE)=2696.125 E(IMPR)=154.146 E(VDW )=-9022.800 E(ELEC)=-21130.642 | | E(HARM)=0.000 E(CDIH)=7.879 E(NOE )=12.084 E(SANI)=93.589 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25825.998 grad(E)=10.923 E(BOND)=732.120 E(ANGL)=649.294 | | E(DIHE)=2696.712 E(IMPR)=164.737 E(VDW )=-9070.665 E(ELEC)=-21112.437 | | E(HARM)=0.000 E(CDIH)=8.527 E(NOE )=11.976 E(SANI)=93.737 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25743.881 grad(E)=29.821 E(BOND)=729.863 E(ANGL)=675.012 | | E(DIHE)=2698.159 E(IMPR)=276.165 E(VDW )=-9152.577 E(ELEC)=-21085.178 | | E(HARM)=0.000 E(CDIH)=8.855 E(NOE )=11.775 E(SANI)=94.045 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25853.810 grad(E)=7.311 E(BOND)=727.497 E(ANGL)=652.727 | | E(DIHE)=2697.141 E(IMPR)=157.019 E(VDW )=-9099.175 E(ELEC)=-21103.363 | | E(HARM)=0.000 E(CDIH)=8.631 E(NOE )=11.900 E(SANI)=93.813 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-25877.104 grad(E)=6.062 E(BOND)=723.595 E(ANGL)=645.055 | | E(DIHE)=2697.259 E(IMPR)=153.257 E(VDW )=-9109.714 E(ELEC)=-21100.758 | | E(HARM)=0.000 E(CDIH)=8.530 E(NOE )=11.852 E(SANI)=93.819 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-25919.278 grad(E)=7.789 E(BOND)=718.869 E(ANGL)=628.393 | | E(DIHE)=2697.865 E(IMPR)=162.065 E(VDW )=-9150.069 E(ELEC)=-21090.113 | | E(HARM)=0.000 E(CDIH)=8.150 E(NOE )=11.675 E(SANI)=93.888 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-25940.221 grad(E)=16.483 E(BOND)=724.022 E(ANGL)=617.735 | | E(DIHE)=2698.850 E(IMPR)=190.460 E(VDW )=-9208.962 E(ELEC)=-21075.651 | | E(HARM)=0.000 E(CDIH)=8.299 E(NOE )=11.455 E(SANI)=93.571 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25958.177 grad(E)=9.315 E(BOND)=718.630 E(ANGL)=618.495 | | E(DIHE)=2698.414 E(IMPR)=160.223 E(VDW )=-9185.870 E(ELEC)=-21081.530 | | E(HARM)=0.000 E(CDIH)=8.235 E(NOE )=11.540 E(SANI)=93.687 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-25982.687 grad(E)=11.241 E(BOND)=715.078 E(ANGL)=615.174 | | E(DIHE)=2698.855 E(IMPR)=173.962 E(VDW )=-9223.561 E(ELEC)=-21074.947 | | E(HARM)=0.000 E(CDIH)=8.150 E(NOE )=11.422 E(SANI)=93.179 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25986.578 grad(E)=7.929 E(BOND)=715.250 E(ANGL)=615.230 | | E(DIHE)=2698.727 E(IMPR)=161.614 E(VDW )=-9213.603 E(ELEC)=-21076.733 | | E(HARM)=0.000 E(CDIH)=8.172 E(NOE )=11.452 E(SANI)=93.313 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-26022.520 grad(E)=5.949 E(BOND)=709.942 E(ANGL)=610.909 | | E(DIHE)=2698.906 E(IMPR)=154.347 E(VDW )=-9236.903 E(ELEC)=-21072.278 | | E(HARM)=0.000 E(CDIH)=8.284 E(NOE )=11.395 E(SANI)=92.878 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-26057.345 grad(E)=6.745 E(BOND)=708.920 E(ANGL)=614.209 | | E(DIHE)=2699.438 E(IMPR)=159.159 E(VDW )=-9289.100 E(ELEC)=-21061.721 | | E(HARM)=0.000 E(CDIH)=8.567 E(NOE )=11.278 E(SANI)=91.906 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-26098.104 grad(E)=14.799 E(BOND)=715.091 E(ANGL)=590.455 | | E(DIHE)=2699.961 E(IMPR)=177.393 E(VDW )=-9343.003 E(ELEC)=-21049.108 | | E(HARM)=0.000 E(CDIH)=8.879 E(NOE )=11.168 E(SANI)=91.060 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26100.056 grad(E)=12.141 E(BOND)=712.994 E(ANGL)=593.246 | | E(DIHE)=2699.854 E(IMPR)=167.763 E(VDW )=-9333.779 E(ELEC)=-21051.344 | | E(HARM)=0.000 E(CDIH)=8.822 E(NOE )=11.185 E(SANI)=91.202 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-26148.793 grad(E)=5.840 E(BOND)=722.637 E(ANGL)=579.598 | | E(DIHE)=2699.783 E(IMPR)=155.280 E(VDW )=-9372.474 E(ELEC)=-21043.863 | | E(HARM)=0.000 E(CDIH)=8.558 E(NOE )=11.121 E(SANI)=90.568 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26149.775 grad(E)=6.392 E(BOND)=725.251 E(ANGL)=578.636 | | E(DIHE)=2699.784 E(IMPR)=157.603 E(VDW )=-9378.526 E(ELEC)=-21042.624 | | E(HARM)=0.000 E(CDIH)=8.517 E(NOE )=11.113 E(SANI)=90.471 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-26173.533 grad(E)=5.078 E(BOND)=725.639 E(ANGL)=570.750 | | E(DIHE)=2699.788 E(IMPR)=151.629 E(VDW )=-9388.371 E(ELEC)=-21042.731 | | E(HARM)=0.000 E(CDIH)=8.211 E(NOE )=11.090 E(SANI)=90.462 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26196.689 grad(E)=7.773 E(BOND)=732.037 E(ANGL)=559.938 | | E(DIHE)=2699.892 E(IMPR)=155.788 E(VDW )=-9410.501 E(ELEC)=-21042.902 | | E(HARM)=0.000 E(CDIH)=7.541 E(NOE )=11.046 E(SANI)=90.470 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-26188.828 grad(E)=18.428 E(BOND)=745.607 E(ANGL)=555.054 | | E(DIHE)=2700.871 E(IMPR)=192.478 E(VDW )=-9448.385 E(ELEC)=-21043.733 | | E(HARM)=0.000 E(CDIH)=7.496 E(NOE )=10.941 E(SANI)=90.844 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26218.248 grad(E)=7.290 E(BOND)=736.226 E(ANGL)=554.737 | | E(DIHE)=2700.309 E(IMPR)=152.915 E(VDW )=-9428.271 E(ELEC)=-21043.314 | | E(HARM)=0.000 E(CDIH)=7.519 E(NOE )=10.996 E(SANI)=90.635 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-26242.448 grad(E)=4.686 E(BOND)=737.051 E(ANGL)=554.076 | | E(DIHE)=2700.649 E(IMPR)=146.471 E(VDW )=-9443.664 E(ELEC)=-21046.336 | | E(HARM)=0.000 E(CDIH)=7.517 E(NOE )=10.950 E(SANI)=90.838 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26246.008 grad(E)=5.937 E(BOND)=738.520 E(ANGL)=555.024 | | E(DIHE)=2700.851 E(IMPR)=150.245 E(VDW )=-9452.041 E(ELEC)=-21048.003 | | E(HARM)=0.000 E(CDIH)=7.516 E(NOE )=10.925 E(SANI)=90.955 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-26275.356 grad(E)=4.648 E(BOND)=734.660 E(ANGL)=555.699 | | E(DIHE)=2701.041 E(IMPR)=144.106 E(VDW )=-9468.087 E(ELEC)=-21052.366 | | E(HARM)=0.000 E(CDIH)=7.505 E(NOE )=10.869 E(SANI)=91.220 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-26290.729 grad(E)=7.289 E(BOND)=734.445 E(ANGL)=563.839 | | E(DIHE)=2701.374 E(IMPR)=148.029 E(VDW )=-9489.861 E(ELEC)=-21058.459 | | E(HARM)=0.000 E(CDIH)=7.494 E(NOE )=10.794 E(SANI)=91.615 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-26263.730 grad(E)=21.708 E(BOND)=735.958 E(ANGL)=564.074 | | E(DIHE)=2701.814 E(IMPR)=209.794 E(VDW )=-9527.023 E(ELEC)=-21059.167 | | E(HARM)=0.000 E(CDIH)=7.694 E(NOE )=10.620 E(SANI)=92.508 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26307.881 grad(E)=6.982 E(BOND)=733.470 E(ANGL)=562.257 | | E(DIHE)=2701.521 E(IMPR)=147.922 E(VDW )=-9504.527 E(ELEC)=-21058.765 | | E(HARM)=0.000 E(CDIH)=7.567 E(NOE )=10.725 E(SANI)=91.949 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-26333.500 grad(E)=5.397 E(BOND)=728.900 E(ANGL)=554.637 | | E(DIHE)=2701.583 E(IMPR)=143.762 E(VDW )=-9515.152 E(ELEC)=-21057.561 | | E(HARM)=0.000 E(CDIH)=7.379 E(NOE )=10.661 E(SANI)=92.291 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26358.926 grad(E)=7.101 E(BOND)=725.392 E(ANGL)=545.551 | | E(DIHE)=2701.834 E(IMPR)=151.041 E(VDW )=-9538.866 E(ELEC)=-21054.526 | | E(HARM)=0.000 E(CDIH)=6.956 E(NOE )=10.519 E(SANI)=93.171 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26380.216 grad(E)=12.521 E(BOND)=717.255 E(ANGL)=529.913 | | E(DIHE)=2702.746 E(IMPR)=168.630 E(VDW )=-9567.644 E(ELEC)=-21042.225 | | E(HARM)=0.000 E(CDIH)=6.429 E(NOE )=10.342 E(SANI)=94.338 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26391.151 grad(E)=7.510 E(BOND)=718.452 E(ANGL)=533.563 | | E(DIHE)=2702.391 E(IMPR)=147.965 E(VDW )=-9557.629 E(ELEC)=-21046.804 | | E(HARM)=0.000 E(CDIH)=6.617 E(NOE )=10.403 E(SANI)=93.892 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-26403.289 grad(E)=12.736 E(BOND)=709.452 E(ANGL)=517.585 | | E(DIHE)=2703.343 E(IMPR)=166.989 E(VDW )=-9578.564 E(ELEC)=-21033.478 | | E(HARM)=0.000 E(CDIH)=6.661 E(NOE )=10.294 E(SANI)=94.428 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26410.976 grad(E)=7.298 E(BOND)=712.020 E(ANGL)=522.661 | | E(DIHE)=2702.966 E(IMPR)=149.601 E(VDW )=-9570.800 E(ELEC)=-21038.619 | | E(HARM)=0.000 E(CDIH)=6.643 E(NOE )=10.334 E(SANI)=94.217 | ------------------------------------------------------------------------------- NBONDS: found 790492 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-26439.630 grad(E)=4.967 E(BOND)=701.340 E(ANGL)=515.077 | | E(DIHE)=2703.318 E(IMPR)=142.946 E(VDW )=-9582.461 E(ELEC)=-21031.070 | | E(HARM)=0.000 E(CDIH)=6.589 E(NOE )=10.294 E(SANI)=94.338 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26455.805 grad(E)=5.178 E(BOND)=691.166 E(ANGL)=511.913 | | E(DIHE)=2703.935 E(IMPR)=144.170 E(VDW )=-9598.670 E(ELEC)=-21019.615 | | E(HARM)=0.000 E(CDIH)=6.514 E(NOE )=10.238 E(SANI)=94.543 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-26478.278 grad(E)=8.539 E(BOND)=679.521 E(ANGL)=510.992 | | E(DIHE)=2703.923 E(IMPR)=150.788 E(VDW )=-9618.927 E(ELEC)=-21015.621 | | E(HARM)=0.000 E(CDIH)=6.461 E(NOE )=10.266 E(SANI)=94.319 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26478.279 grad(E)=8.597 E(BOND)=679.459 E(ANGL)=511.005 | | E(DIHE)=2703.923 E(IMPR)=150.947 E(VDW )=-9619.065 E(ELEC)=-21015.593 | | E(HARM)=0.000 E(CDIH)=6.461 E(NOE )=10.267 E(SANI)=94.317 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-26505.265 grad(E)=4.857 E(BOND)=674.293 E(ANGL)=511.446 | | E(DIHE)=2704.364 E(IMPR)=147.763 E(VDW )=-9642.469 E(ELEC)=-21011.629 | | E(HARM)=0.000 E(CDIH)=6.576 E(NOE )=10.314 E(SANI)=94.078 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26506.403 grad(E)=5.737 E(BOND)=673.871 E(ANGL)=512.591 | | E(DIHE)=2704.495 E(IMPR)=150.510 E(VDW )=-9648.206 E(ELEC)=-21010.616 | | E(HARM)=0.000 E(CDIH)=6.606 E(NOE )=10.326 E(SANI)=94.020 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26524.908 grad(E)=4.260 E(BOND)=672.544 E(ANGL)=512.924 | | E(DIHE)=2704.878 E(IMPR)=146.188 E(VDW )=-9661.315 E(ELEC)=-21010.894 | | E(HARM)=0.000 E(CDIH)=6.446 E(NOE )=10.396 E(SANI)=93.925 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-26534.640 grad(E)=5.906 E(BOND)=673.260 E(ANGL)=515.566 | | E(DIHE)=2705.443 E(IMPR)=151.194 E(VDW )=-9679.392 E(ELEC)=-21011.233 | | E(HARM)=0.000 E(CDIH)=6.225 E(NOE )=10.499 E(SANI)=93.799 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26562.207 grad(E)=8.707 E(BOND)=675.573 E(ANGL)=513.803 | | E(DIHE)=2706.664 E(IMPR)=155.028 E(VDW )=-9710.028 E(ELEC)=-21013.555 | | E(HARM)=0.000 E(CDIH)=5.812 E(NOE )=10.732 E(SANI)=93.765 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26562.222 grad(E)=8.509 E(BOND)=675.427 E(ANGL)=513.736 | | E(DIHE)=2706.634 E(IMPR)=154.521 E(VDW )=-9709.348 E(ELEC)=-21013.504 | | E(HARM)=0.000 E(CDIH)=5.821 E(NOE )=10.726 E(SANI)=93.765 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-26583.954 grad(E)=6.646 E(BOND)=682.753 E(ANGL)=514.319 | | E(DIHE)=2707.779 E(IMPR)=154.107 E(VDW )=-9740.656 E(ELEC)=-21012.692 | | E(HARM)=0.000 E(CDIH)=5.690 E(NOE )=10.954 E(SANI)=93.793 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26584.977 grad(E)=5.260 E(BOND)=680.879 E(ANGL)=513.479 | | E(DIHE)=2707.570 E(IMPR)=150.830 E(VDW )=-9735.300 E(ELEC)=-21012.845 | | E(HARM)=0.000 E(CDIH)=5.712 E(NOE )=10.913 E(SANI)=93.785 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26599.652 grad(E)=4.378 E(BOND)=678.737 E(ANGL)=512.947 | | E(DIHE)=2707.627 E(IMPR)=147.929 E(VDW )=-9745.663 E(ELEC)=-21011.571 | | E(HARM)=0.000 E(CDIH)=5.630 E(NOE )=10.986 E(SANI)=93.727 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-26625.766 grad(E)=5.199 E(BOND)=677.694 E(ANGL)=520.729 | | E(DIHE)=2708.000 E(IMPR)=149.388 E(VDW )=-9785.408 E(ELEC)=-21006.312 | | E(HARM)=0.000 E(CDIH)=5.314 E(NOE )=11.295 E(SANI)=93.533 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26586.730 grad(E)=22.125 E(BOND)=671.009 E(ANGL)=537.751 | | E(DIHE)=2707.799 E(IMPR)=217.877 E(VDW )=-9839.382 E(ELEC)=-20991.400 | | E(HARM)=0.000 E(CDIH)=4.946 E(NOE )=11.605 E(SANI)=93.065 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26639.246 grad(E)=6.711 E(BOND)=673.373 E(ANGL)=523.739 | | E(DIHE)=2707.909 E(IMPR)=151.175 E(VDW )=-9804.043 E(ELEC)=-21001.342 | | E(HARM)=0.000 E(CDIH)=5.183 E(NOE )=11.394 E(SANI)=93.367 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-26658.638 grad(E)=4.313 E(BOND)=669.855 E(ANGL)=524.065 | | E(DIHE)=2708.044 E(IMPR)=148.419 E(VDW )=-9825.645 E(ELEC)=-20993.271 | | E(HARM)=0.000 E(CDIH)=5.225 E(NOE )=11.456 E(SANI)=93.215 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26663.272 grad(E)=5.711 E(BOND)=668.755 E(ANGL)=526.426 | | E(DIHE)=2708.170 E(IMPR)=152.690 E(VDW )=-9842.257 E(ELEC)=-20986.926 | | E(HARM)=0.000 E(CDIH)=5.261 E(NOE )=11.506 E(SANI)=93.104 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-26686.120 grad(E)=3.768 E(BOND)=668.045 E(ANGL)=527.523 | | E(DIHE)=2708.633 E(IMPR)=146.786 E(VDW )=-9871.886 E(ELEC)=-20974.977 | | E(HARM)=0.000 E(CDIH)=5.244 E(NOE )=11.562 E(SANI)=92.950 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26689.636 grad(E)=4.838 E(BOND)=669.251 E(ANGL)=529.887 | | E(DIHE)=2708.921 E(IMPR)=149.271 E(VDW )=-9888.583 E(ELEC)=-20968.084 | | E(HARM)=0.000 E(CDIH)=5.236 E(NOE )=11.598 E(SANI)=92.869 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-26716.766 grad(E)=4.150 E(BOND)=673.376 E(ANGL)=524.098 | | E(DIHE)=2709.179 E(IMPR)=146.723 E(VDW )=-9923.681 E(ELEC)=-20955.997 | | E(HARM)=0.000 E(CDIH)=5.117 E(NOE )=11.644 E(SANI)=92.776 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26722.986 grad(E)=6.244 E(BOND)=680.435 E(ANGL)=524.003 | | E(DIHE)=2709.422 E(IMPR)=150.162 E(VDW )=-9949.679 E(ELEC)=-20946.777 | | E(HARM)=0.000 E(CDIH)=5.041 E(NOE )=11.687 E(SANI)=92.721 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26695.689 grad(E)=19.402 E(BOND)=703.761 E(ANGL)=525.982 | | E(DIHE)=2710.061 E(IMPR)=197.204 E(VDW )=-10012.966 E(ELEC)=-20929.256 | | E(HARM)=0.000 E(CDIH)=5.172 E(NOE )=11.802 E(SANI)=92.552 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26734.826 grad(E)=5.583 E(BOND)=687.175 E(ANGL)=523.175 | | E(DIHE)=2709.626 E(IMPR)=148.807 E(VDW )=-9972.496 E(ELEC)=-20940.573 | | E(HARM)=0.000 E(CDIH)=5.084 E(NOE )=11.724 E(SANI)=92.652 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26749.562 grad(E)=4.102 E(BOND)=690.545 E(ANGL)=523.206 | | E(DIHE)=2709.680 E(IMPR)=146.444 E(VDW )=-9990.916 E(ELEC)=-20937.933 | | E(HARM)=0.000 E(CDIH)=5.103 E(NOE )=11.772 E(SANI)=92.536 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-26758.888 grad(E)=5.443 E(BOND)=698.561 E(ANGL)=526.461 | | E(DIHE)=2709.796 E(IMPR)=151.284 E(VDW )=-10020.794 E(ELEC)=-20933.548 | | E(HARM)=0.000 E(CDIH)=5.137 E(NOE )=11.858 E(SANI)=92.358 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26781.953 grad(E)=5.108 E(BOND)=709.636 E(ANGL)=536.740 | | E(DIHE)=2710.397 E(IMPR)=147.640 E(VDW )=-10065.550 E(ELEC)=-20930.138 | | E(HARM)=0.000 E(CDIH)=5.172 E(NOE )=12.036 E(SANI)=92.113 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26781.954 grad(E)=5.097 E(BOND)=709.601 E(ANGL)=536.704 | | E(DIHE)=2710.396 E(IMPR)=147.617 E(VDW )=-10065.447 E(ELEC)=-20930.146 | | E(HARM)=0.000 E(CDIH)=5.172 E(NOE )=12.036 E(SANI)=92.113 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-26781.748 grad(E)=12.987 E(BOND)=718.973 E(ANGL)=537.531 | | E(DIHE)=2710.866 E(IMPR)=168.339 E(VDW )=-10103.956 E(ELEC)=-20923.210 | | E(HARM)=0.000 E(CDIH)=5.333 E(NOE )=12.194 E(SANI)=92.182 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26792.252 grad(E)=5.958 E(BOND)=713.565 E(ANGL)=536.223 | | E(DIHE)=2710.619 E(IMPR)=149.298 E(VDW )=-10084.759 E(ELEC)=-20926.706 | | E(HARM)=0.000 E(CDIH)=5.251 E(NOE )=12.113 E(SANI)=92.144 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-26809.469 grad(E)=4.315 E(BOND)=715.204 E(ANGL)=534.360 | | E(DIHE)=2710.726 E(IMPR)=146.351 E(VDW )=-10102.897 E(ELEC)=-20922.866 | | E(HARM)=0.000 E(CDIH)=5.205 E(NOE )=12.208 E(SANI)=92.240 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-26823.656 grad(E)=4.418 E(BOND)=724.201 E(ANGL)=537.552 | | E(DIHE)=2711.021 E(IMPR)=147.579 E(VDW )=-10139.051 E(ELEC)=-20914.948 | | E(HARM)=0.000 E(CDIH)=5.118 E(NOE )=12.415 E(SANI)=92.457 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-26847.941 grad(E)=4.010 E(BOND)=722.201 E(ANGL)=532.716 | | E(DIHE)=2711.526 E(IMPR)=145.477 E(VDW )=-10170.142 E(ELEC)=-20899.951 | | E(HARM)=0.000 E(CDIH)=4.932 E(NOE )=12.558 E(SANI)=92.742 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-26852.955 grad(E)=5.989 E(BOND)=723.768 E(ANGL)=532.062 | | E(DIHE)=2711.921 E(IMPR)=149.759 E(VDW )=-10191.527 E(ELEC)=-20889.363 | | E(HARM)=0.000 E(CDIH)=4.807 E(NOE )=12.665 E(SANI)=92.951 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-26852.244 grad(E)=13.727 E(BOND)=729.090 E(ANGL)=532.805 | | E(DIHE)=2712.962 E(IMPR)=168.331 E(VDW )=-10248.908 E(ELEC)=-20857.631 | | E(HARM)=0.000 E(CDIH)=4.804 E(NOE )=12.886 E(SANI)=93.416 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26867.400 grad(E)=6.112 E(BOND)=724.718 E(ANGL)=530.833 | | E(DIHE)=2712.418 E(IMPR)=147.746 E(VDW )=-10220.134 E(ELEC)=-20873.731 | | E(HARM)=0.000 E(CDIH)=4.804 E(NOE )=12.771 E(SANI)=93.175 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-26882.406 grad(E)=4.502 E(BOND)=723.911 E(ANGL)=531.886 | | E(DIHE)=2712.210 E(IMPR)=146.128 E(VDW )=-10250.639 E(ELEC)=-20856.909 | | E(HARM)=0.000 E(CDIH)=4.809 E(NOE )=12.886 E(SANI)=93.313 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26882.429 grad(E)=4.669 E(BOND)=723.943 E(ANGL)=531.999 | | E(DIHE)=2712.202 E(IMPR)=146.510 E(VDW )=-10251.894 E(ELEC)=-20856.210 | | E(HARM)=0.000 E(CDIH)=4.809 E(NOE )=12.891 E(SANI)=93.319 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-26896.579 grad(E)=3.460 E(BOND)=721.654 E(ANGL)=532.617 | | E(DIHE)=2711.815 E(IMPR)=143.895 E(VDW )=-10271.783 E(ELEC)=-20845.902 | | E(HARM)=0.000 E(CDIH)=4.853 E(NOE )=12.958 E(SANI)=93.313 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-26906.034 grad(E)=4.515 E(BOND)=720.793 E(ANGL)=537.842 | | E(DIHE)=2711.219 E(IMPR)=146.410 E(VDW )=-10305.487 E(ELEC)=-20828.141 | | E(HARM)=0.000 E(CDIH)=4.930 E(NOE )=13.081 E(SANI)=93.319 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-26900.340 grad(E)=14.650 E(BOND)=724.181 E(ANGL)=540.363 | | E(DIHE)=2710.963 E(IMPR)=175.134 E(VDW )=-10358.259 E(ELEC)=-20804.360 | | E(HARM)=0.000 E(CDIH)=5.136 E(NOE )=13.228 E(SANI)=93.273 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-26916.090 grad(E)=6.053 E(BOND)=721.436 E(ANGL)=537.831 | | E(DIHE)=2711.091 E(IMPR)=148.782 E(VDW )=-10329.092 E(ELEC)=-20817.594 | | E(HARM)=0.000 E(CDIH)=5.018 E(NOE )=13.144 E(SANI)=93.293 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-26931.559 grad(E)=4.045 E(BOND)=722.016 E(ANGL)=539.126 | | E(DIHE)=2711.063 E(IMPR)=146.599 E(VDW )=-10352.948 E(ELEC)=-20808.846 | | E(HARM)=0.000 E(CDIH)=4.990 E(NOE )=13.221 E(SANI)=93.220 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-26937.891 grad(E)=4.778 E(BOND)=724.991 E(ANGL)=543.362 | | E(DIHE)=2711.073 E(IMPR)=150.213 E(VDW )=-10380.341 E(ELEC)=-20798.616 | | E(HARM)=0.000 E(CDIH)=4.962 E(NOE )=13.317 E(SANI)=93.148 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-26956.439 grad(E)=3.691 E(BOND)=727.257 E(ANGL)=546.306 | | E(DIHE)=2711.330 E(IMPR)=148.809 E(VDW )=-10413.956 E(ELEC)=-20787.604 | | E(HARM)=0.000 E(CDIH)=4.976 E(NOE )=13.374 E(SANI)=93.069 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-26958.522 grad(E)=4.892 E(BOND)=729.189 E(ANGL)=548.633 | | E(DIHE)=2711.459 E(IMPR)=152.636 E(VDW )=-10429.392 E(ELEC)=-20782.472 | | E(HARM)=0.000 E(CDIH)=4.984 E(NOE )=13.403 E(SANI)=93.037 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-26979.311 grad(E)=7.170 E(BOND)=730.824 E(ANGL)=557.250 | | E(DIHE)=2711.778 E(IMPR)=155.171 E(VDW )=-10481.018 E(ELEC)=-20764.673 | | E(HARM)=0.000 E(CDIH)=4.970 E(NOE )=13.428 E(SANI)=92.959 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26979.312 grad(E)=7.227 E(BOND)=730.867 E(ANGL)=557.355 | | E(DIHE)=2711.781 E(IMPR)=155.287 E(VDW )=-10481.430 E(ELEC)=-20764.529 | | E(HARM)=0.000 E(CDIH)=4.970 E(NOE )=13.429 E(SANI)=92.958 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-26990.317 grad(E)=6.614 E(BOND)=733.687 E(ANGL)=573.659 | | E(DIHE)=2711.933 E(IMPR)=156.236 E(VDW )=-10530.728 E(ELEC)=-20746.247 | | E(HARM)=0.000 E(CDIH)=4.774 E(NOE )=13.480 E(SANI)=92.890 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26993.449 grad(E)=3.985 E(BOND)=732.003 E(ANGL)=567.527 | | E(DIHE)=2711.869 E(IMPR)=151.173 E(VDW )=-10515.126 E(ELEC)=-20752.100 | | E(HARM)=0.000 E(CDIH)=4.834 E(NOE )=13.462 E(SANI)=92.908 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-27001.289 grad(E)=3.442 E(BOND)=729.923 E(ANGL)=566.073 | | E(DIHE)=2711.655 E(IMPR)=150.001 E(VDW )=-10523.817 E(ELEC)=-20746.342 | | E(HARM)=0.000 E(CDIH)=4.827 E(NOE )=13.457 E(SANI)=92.934 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-27018.842 grad(E)=5.022 E(BOND)=725.569 E(ANGL)=566.112 | | E(DIHE)=2710.702 E(IMPR)=151.190 E(VDW )=-10565.724 E(ELEC)=-20718.013 | | E(HARM)=0.000 E(CDIH)=4.801 E(NOE )=13.441 E(SANI)=93.080 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-26985.513 grad(E)=19.312 E(BOND)=726.336 E(ANGL)=560.539 | | E(DIHE)=2710.659 E(IMPR)=197.764 E(VDW )=-10613.236 E(ELEC)=-20679.257 | | E(HARM)=0.000 E(CDIH)=4.923 E(NOE )=13.384 E(SANI)=93.375 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-27026.481 grad(E)=4.696 E(BOND)=724.760 E(ANGL)=563.284 | | E(DIHE)=2710.675 E(IMPR)=149.977 E(VDW )=-10580.273 E(ELEC)=-20706.327 | | E(HARM)=0.000 E(CDIH)=4.837 E(NOE )=13.422 E(SANI)=93.165 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-27037.062 grad(E)=3.568 E(BOND)=722.083 E(ANGL)=558.588 | | E(DIHE)=2710.642 E(IMPR)=148.026 E(VDW )=-10591.540 E(ELEC)=-20696.294 | | E(HARM)=0.000 E(CDIH)=4.794 E(NOE )=13.414 E(SANI)=93.226 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-27045.352 grad(E)=4.595 E(BOND)=718.956 E(ANGL)=552.567 | | E(DIHE)=2710.611 E(IMPR)=150.889 E(VDW )=-10613.246 E(ELEC)=-20676.604 | | E(HARM)=0.000 E(CDIH)=4.713 E(NOE )=13.404 E(SANI)=93.358 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-27061.910 grad(E)=5.344 E(BOND)=715.514 E(ANGL)=547.811 | | E(DIHE)=2711.102 E(IMPR)=150.100 E(VDW )=-10646.389 E(ELEC)=-20651.685 | | E(HARM)=0.000 E(CDIH)=4.713 E(NOE )=13.363 E(SANI)=93.563 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-27062.118 grad(E)=4.797 E(BOND)=715.624 E(ANGL)=547.975 | | E(DIHE)=2711.049 E(IMPR)=148.917 E(VDW )=-10643.124 E(ELEC)=-20654.179 | | E(HARM)=0.000 E(CDIH)=4.713 E(NOE )=13.366 E(SANI)=93.541 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-27067.587 grad(E)=10.362 E(BOND)=714.257 E(ANGL)=545.499 | | E(DIHE)=2711.381 E(IMPR)=160.688 E(VDW )=-10675.999 E(ELEC)=-20635.332 | | E(HARM)=0.000 E(CDIH)=4.878 E(NOE )=13.291 E(SANI)=93.749 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-27072.130 grad(E)=5.896 E(BOND)=714.266 E(ANGL)=545.852 | | E(DIHE)=2711.241 E(IMPR)=150.533 E(VDW )=-10662.899 E(ELEC)=-20642.917 | | E(HARM)=0.000 E(CDIH)=4.810 E(NOE )=13.320 E(SANI)=93.663 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-27088.115 grad(E)=4.031 E(BOND)=711.994 E(ANGL)=547.135 | | E(DIHE)=2711.043 E(IMPR)=147.118 E(VDW )=-10683.152 E(ELEC)=-20634.119 | | E(HARM)=0.000 E(CDIH)=4.814 E(NOE )=13.291 E(SANI)=93.762 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-27096.939 grad(E)=4.183 E(BOND)=712.191 E(ANGL)=553.023 | | E(DIHE)=2710.787 E(IMPR)=148.532 E(VDW )=-10712.326 E(ELEC)=-20621.149 | | E(HARM)=0.000 E(CDIH)=4.825 E(NOE )=13.255 E(SANI)=93.922 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-27109.627 grad(E)=5.478 E(BOND)=711.976 E(ANGL)=553.746 | | E(DIHE)=2710.176 E(IMPR)=149.500 E(VDW )=-10732.286 E(ELEC)=-20614.734 | | E(HARM)=0.000 E(CDIH)=4.733 E(NOE )=13.248 E(SANI)=94.013 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-27109.634 grad(E)=5.608 E(BOND)=712.008 E(ANGL)=553.804 | | E(DIHE)=2710.162 E(IMPR)=149.747 E(VDW )=-10732.776 E(ELEC)=-20614.574 | | E(HARM)=0.000 E(CDIH)=4.731 E(NOE )=13.248 E(SANI)=94.016 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-27120.542 grad(E)=5.266 E(BOND)=714.443 E(ANGL)=551.285 | | E(DIHE)=2709.650 E(IMPR)=151.244 E(VDW )=-10752.036 E(ELEC)=-20607.240 | | E(HARM)=0.000 E(CDIH)=4.763 E(NOE )=13.222 E(SANI)=94.126 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27120.762 grad(E)=4.559 E(BOND)=713.969 E(ANGL)=551.383 | | E(DIHE)=2709.710 E(IMPR)=149.914 E(VDW )=-10749.691 E(ELEC)=-20608.144 | | E(HARM)=0.000 E(CDIH)=4.759 E(NOE )=13.225 E(SANI)=94.112 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-27130.860 grad(E)=2.905 E(BOND)=714.510 E(ANGL)=549.839 | | E(DIHE)=2709.590 E(IMPR)=146.694 E(VDW )=-10760.013 E(ELEC)=-20603.602 | | E(HARM)=0.000 E(CDIH)=4.754 E(NOE )=13.223 E(SANI)=94.146 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27133.695 grad(E)=3.421 E(BOND)=715.900 E(ANGL)=549.532 | | E(DIHE)=2709.494 E(IMPR)=147.784 E(VDW )=-10768.950 E(ELEC)=-20599.609 | | E(HARM)=0.000 E(CDIH)=4.751 E(NOE )=13.222 E(SANI)=94.180 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-27144.105 grad(E)=3.367 E(BOND)=712.362 E(ANGL)=547.576 | | E(DIHE)=2709.579 E(IMPR)=146.494 E(VDW )=-10780.131 E(ELEC)=-20592.088 | | E(HARM)=0.000 E(CDIH)=4.714 E(NOE )=13.241 E(SANI)=94.150 | ------------------------------------------------------------------------------- NBONDS: found 784723 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-27147.193 grad(E)=5.475 E(BOND)=710.231 E(ANGL)=547.146 | | E(DIHE)=2709.675 E(IMPR)=149.100 E(VDW )=-10790.213 E(ELEC)=-20585.199 | | E(HARM)=0.000 E(CDIH)=4.681 E(NOE )=13.259 E(SANI)=94.127 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-27152.883 grad(E)=6.706 E(BOND)=707.436 E(ANGL)=545.371 | | E(DIHE)=2709.990 E(IMPR)=153.232 E(VDW )=-10812.891 E(ELEC)=-20568.160 | | E(HARM)=0.000 E(CDIH)=4.756 E(NOE )=13.276 E(SANI)=94.107 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-27155.746 grad(E)=3.703 E(BOND)=708.002 E(ANGL)=545.451 | | E(DIHE)=2709.867 E(IMPR)=147.888 E(VDW )=-10804.666 E(ELEC)=-20574.398 | | E(HARM)=0.000 E(CDIH)=4.728 E(NOE )=13.269 E(SANI)=94.112 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-27162.167 grad(E)=3.193 E(BOND)=705.949 E(ANGL)=544.380 | | E(DIHE)=2709.793 E(IMPR)=146.716 E(VDW )=-10812.308 E(ELEC)=-20568.791 | | E(HARM)=0.000 E(CDIH)=4.725 E(NOE )=13.283 E(SANI)=94.087 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-27175.633 grad(E)=4.061 E(BOND)=700.286 E(ANGL)=544.244 | | E(DIHE)=2709.499 E(IMPR)=148.060 E(VDW )=-10846.989 E(ELEC)=-20542.802 | | E(HARM)=0.000 E(CDIH)=4.719 E(NOE )=13.358 E(SANI)=93.991 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-27166.601 grad(E)=13.330 E(BOND)=699.390 E(ANGL)=544.936 | | E(DIHE)=2708.999 E(IMPR)=172.801 E(VDW )=-10888.194 E(ELEC)=-20516.546 | | E(HARM)=0.000 E(CDIH)=4.618 E(NOE )=13.499 E(SANI)=93.897 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-27183.734 grad(E)=5.034 E(BOND)=698.914 E(ANGL)=543.329 | | E(DIHE)=2709.280 E(IMPR)=148.825 E(VDW )=-10864.019 E(ELEC)=-20532.099 | | E(HARM)=0.000 E(CDIH)=4.676 E(NOE )=13.411 E(SANI)=93.948 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-27194.124 grad(E)=3.339 E(BOND)=699.236 E(ANGL)=540.752 | | E(DIHE)=2709.358 E(IMPR)=147.607 E(VDW )=-10880.522 E(ELEC)=-20522.665 | | E(HARM)=0.000 E(CDIH)=4.709 E(NOE )=13.448 E(SANI)=93.952 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-27195.028 grad(E)=4.216 E(BOND)=699.780 E(ANGL)=540.272 | | E(DIHE)=2709.395 E(IMPR)=149.276 E(VDW )=-10886.947 E(ELEC)=-20518.947 | | E(HARM)=0.000 E(CDIH)=4.723 E(NOE )=13.463 E(SANI)=93.956 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-27205.758 grad(E)=2.698 E(BOND)=701.555 E(ANGL)=539.441 | | E(DIHE)=2709.625 E(IMPR)=145.671 E(VDW )=-10902.007 E(ELEC)=-20512.292 | | E(HARM)=0.000 E(CDIH)=4.749 E(NOE )=13.498 E(SANI)=94.002 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-27208.429 grad(E)=3.230 E(BOND)=704.087 E(ANGL)=540.156 | | E(DIHE)=2709.834 E(IMPR)=146.020 E(VDW )=-10913.944 E(ELEC)=-20506.927 | | E(HARM)=0.000 E(CDIH)=4.771 E(NOE )=13.529 E(SANI)=94.045 | ------------------------------------------------------------------------------- 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 5833 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5833 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_20.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_20_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_20.vio" (string) CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_20.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7060 exclusions and 5857 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-4982.078 grad(E)=7.010 E(BOND)=429.710 E(ANGL)=511.058 | | E(DIHE)=677.458 E(IMPR)=146.020 E(VDW )=-1096.685 E(ELEC)=-5761.985 | | E(HARM)=0.000 E(CDIH)=4.771 E(NOE )=13.529 E(SANI)=94.045 | ------------------------------------------------------------------------------- CNSsolve> CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file print_coorheader.cns opened. CNSsolve>!$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 =-4982.078 grad(E)=7.010 E(BOND)=429.710 E(ANGL)=511.058 | | E(DIHE)=677.458 E(IMPR)=146.020 E(VDW )=-1096.685 E(ELEC)=-5761.985 | | E(HARM)=0.000 E(CDIH)=4.771 E(NOE )=13.529 E(SANI)=94.045 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.823979E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 1.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.632 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.632122 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 2 RMS deviation= 0.014 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.136686E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.895 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.894882 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 37 RMS deviation= 1.738 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.73792 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1178 RMS deviation= 41.345 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.3454 (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 $RMS_SANI set to 1.56635 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 16.0000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5833 atoms have been selected out of 5833 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5833 ASSFIL: file resa_20.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_20_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: 23596352 bytes Maximum dynamic memory overhead: 3872 bytes Program started at: 14:40:20 on 29-Apr-2011 Program stopped at: 14:47:25 on 29-Apr-2011 CPU time used: 424.0585 seconds ============================================================