============================================================ | | | 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: 14:40:23 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 = 520182441 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.520182E+09 (real) CNSsolve>evaluate ($count = 3 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 3.00000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_03.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_03.pdb" (string) CNSsolve> evaluate ($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 = 6.289 ) EVALUATE: symbol $DA1 set to 6.28900 (real) CNSsolve> evaluate ($rhomb1 = 0.564 ) EVALUATE: symbol $RHOMB1 set to 0.564000 (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_03.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_03.pdb" (string) CNSsolve> evaluate ($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 = -6.793 ) EVALUATE: symbol $DA2 set to -6.79300 (real) CNSsolve> evaluate ($rhomb2 = 0.299 ) EVALUATE: symbol $RHOMB2 set to 0.299000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_3.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_3.pdb opened. COOR>REMARK FILENAME="sa_cns_3.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 14:40:09 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 2.163 0.884 -2.097 1.00 61.31 A COOR>ATOM 2 CB MET A 1 3.051 0.483 -0.192 1.00 21.44 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_03.pdb opened. COOR>ATOM 9900 X ANI 900 34.917 -14.285 4.058 1.00 0.00 COOR>ATOM 9901 Y ANI 900 35.000 -12.980 3.520 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_03.pdb opened. COOR>ATOM 9904 X ANI 901 54.035 -31.007 4.106 1.00 0.00 COOR>ATOM 9905 Y ANI 901 54.657 -30.338 3.026 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 = 27.716000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 27.7160 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.464000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -20.4640 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -3.62600 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 8.310000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 8.31000 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -25.014000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -25.0140 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 8.35200 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 7.388000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 7.38800 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -37.079000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -37.0790 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 14.8455 (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 =( -3.626000 8.352000 14.845500 ) 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 = 24.090000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 24.0900 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -24.090000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -24.0900 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 16.662000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 16.6620 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -16.662000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -16.6620 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 22.233500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 22.2335 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -22.233500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -22.2335 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 4.00000 (real) CNSsolve>eval ($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 $XMTRAN set to 25.0620 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 17.6340 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 23.2055 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -43.9180 (real) CNSsolve>while ($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 $XTRANS set to -25.0620 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -36.4900 (real) CNSsolve> while ($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 $YTRANS set to -17.6340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -25.062000 -17.634000 -23.205500 ) COOR: selected 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 $thickness) SELRPN: 208 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2314(MAXA= 1000000) NBOND= 2316(MAXB= 1000000) -> NTHETA= 4198(MAXT= 2000000) NGRP= 146(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 2314 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2962(MAXA= 1000000) NBOND= 2748(MAXB= 1000000) -> NTHETA= 4414(MAXT= 2000000) NGRP= 362(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2962 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2962 COOR: using atom subset. COOR: translation vector =( -25.062000 -17.634000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2962 CNSsolve> ! all new water 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 2962 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2962 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 164 atoms have been selected out of 2962 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 2962 Status of internal molecular topology database: -> NATOM= 2425(MAXA= 1000000) NBOND= 2390(MAXB= 1000000) -> NTHETA= 4235(MAXT= 2000000) NGRP= 183(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 2425 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3073(MAXA= 1000000) NBOND= 2822(MAXB= 1000000) -> NTHETA= 4451(MAXT= 2000000) NGRP= 399(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3073 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3073 COOR: using atom subset. COOR: translation vector =( -25.062000 -17.634000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3073 CNSsolve> ! all new water 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 3073 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3073 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 159 atoms have been selected out of 3073 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 3073 Status of internal molecular topology database: -> NATOM= 2548(MAXA= 1000000) NBOND= 2472(MAXB= 1000000) -> NTHETA= 4276(MAXT= 2000000) NGRP= 224(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 2548 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3196(MAXA= 1000000) NBOND= 2904(MAXB= 1000000) -> NTHETA= 4492(MAXT= 2000000) NGRP= 440(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3196 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3196 COOR: using atom subset. COOR: translation vector =( -25.062000 -17.634000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3196 CNSsolve> ! all new water 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 3196 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3196 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3196 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3196 Status of internal molecular topology database: -> NATOM= 2551(MAXA= 1000000) NBOND= 2474(MAXB= 1000000) -> NTHETA= 4277(MAXT= 2000000) NGRP= 225(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2551 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 1.22200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3199(MAXA= 1000000) NBOND= 2906(MAXB= 1000000) -> NTHETA= 4493(MAXT= 2000000) NGRP= 441(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3199 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3199 COOR: using atom subset. COOR: translation vector =( -25.062000 1.222000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3199 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 33 atoms have been selected out of 3199 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3199 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 136 atoms have been selected out of 3199 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 3199 Status of internal molecular topology database: -> NATOM= 2692(MAXA= 1000000) NBOND= 2568(MAXB= 1000000) -> NTHETA= 4324(MAXT= 2000000) NGRP= 272(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 2692 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3340(MAXA= 1000000) NBOND= 3000(MAXB= 1000000) -> NTHETA= 4540(MAXT= 2000000) NGRP= 488(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3340 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3340 COOR: using atom subset. COOR: translation vector =( -25.062000 1.222000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3340 CNSsolve> ! all new water 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 3340 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 65 atoms have been selected out of 3340 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 2881(MAXA= 1000000) NBOND= 2694(MAXB= 1000000) -> NTHETA= 4387(MAXT= 2000000) NGRP= 335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 2881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3529(MAXA= 1000000) NBOND= 3126(MAXB= 1000000) -> NTHETA= 4603(MAXT= 2000000) NGRP= 551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3529 COOR: using atom subset. COOR: translation vector =( -25.062000 1.222000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 48 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 99 atoms have been selected out of 3529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 3529 Status of internal molecular topology database: -> NATOM= 3088(MAXA= 1000000) NBOND= 2832(MAXB= 1000000) -> NTHETA= 4456(MAXT= 2000000) NGRP= 404(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 3088 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3736(MAXA= 1000000) NBOND= 3264(MAXB= 1000000) -> NTHETA= 4672(MAXT= 2000000) NGRP= 620(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3736 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3736 COOR: using atom subset. COOR: translation vector =( -25.062000 1.222000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3736 CNSsolve> ! all new water 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 3736 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3736 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 3736 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 3736 Status of internal molecular topology database: -> NATOM= 3109(MAXA= 1000000) NBOND= 2846(MAXB= 1000000) -> NTHETA= 4463(MAXT= 2000000) NGRP= 411(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 3109 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 20.0780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3757(MAXA= 1000000) NBOND= 3278(MAXB= 1000000) -> NTHETA= 4679(MAXT= 2000000) NGRP= 627(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3757 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3757 COOR: using atom subset. COOR: translation vector =( -25.062000 20.078000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3757 CNSsolve> ! all new water 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 3757 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3757 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 200 atoms have been selected out of 3757 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 3757 Status of internal molecular topology database: -> NATOM= 3151(MAXA= 1000000) NBOND= 2874(MAXB= 1000000) -> NTHETA= 4477(MAXT= 2000000) NGRP= 425(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 3151 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3799(MAXA= 1000000) NBOND= 3306(MAXB= 1000000) -> NTHETA= 4693(MAXT= 2000000) NGRP= 641(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3799 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3799 COOR: using atom subset. COOR: translation vector =( -25.062000 20.078000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3799 CNSsolve> ! all new water 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 3799 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3799 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 166 atoms have been selected out of 3799 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 3799 Status of internal molecular topology database: -> NATOM= 3259(MAXA= 1000000) NBOND= 2946(MAXB= 1000000) -> NTHETA= 4513(MAXT= 2000000) NGRP= 461(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 3259 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3907(MAXA= 1000000) NBOND= 3378(MAXB= 1000000) -> NTHETA= 4729(MAXT= 2000000) NGRP= 677(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3907 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3907 COOR: using atom subset. COOR: translation vector =( -25.062000 20.078000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3907 CNSsolve> ! all new water 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 3907 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3907 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 197 atoms have been selected out of 3907 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 3907 Status of internal molecular topology database: -> NATOM= 3313(MAXA= 1000000) NBOND= 2982(MAXB= 1000000) -> NTHETA= 4531(MAXT= 2000000) NGRP= 479(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 3313 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3961(MAXA= 1000000) NBOND= 3414(MAXB= 1000000) -> NTHETA= 4747(MAXT= 2000000) NGRP= 695(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3961 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3961 COOR: using atom subset. COOR: translation vector =( -25.062000 20.078000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3961 CNSsolve> ! all new water 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 3961 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3961 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3961 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3961 Status of internal molecular topology database: -> NATOM= 3313(MAXA= 1000000) NBOND= 2982(MAXB= 1000000) -> NTHETA= 4531(MAXT= 2000000) NGRP= 479(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3313 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -6.20600 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -36.4900 (real) CNSsolve> while ($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 $YTRANS set to -17.6340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3961(MAXA= 1000000) NBOND= 3414(MAXB= 1000000) -> NTHETA= 4747(MAXT= 2000000) NGRP= 695(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3961 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3961 COOR: using atom subset. COOR: translation vector =( -6.206000 -17.634000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3961 CNSsolve> ! all new water 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 3961 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3961 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 3961 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 3961 Status of internal molecular topology database: -> NATOM= 3436(MAXA= 1000000) NBOND= 3064(MAXB= 1000000) -> NTHETA= 4572(MAXT= 2000000) NGRP= 520(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 3436 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4084(MAXA= 1000000) NBOND= 3496(MAXB= 1000000) -> NTHETA= 4788(MAXT= 2000000) NGRP= 736(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4084 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4084 COOR: using atom subset. COOR: translation vector =( -6.206000 -17.634000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4084 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 92 atoms have been selected out of 4084 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4084 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 61 atoms have been selected out of 4084 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 4084 Status of internal molecular topology database: -> NATOM= 3625(MAXA= 1000000) NBOND= 3190(MAXB= 1000000) -> NTHETA= 4635(MAXT= 2000000) NGRP= 583(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 3625 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4273(MAXA= 1000000) NBOND= 3622(MAXB= 1000000) -> NTHETA= 4851(MAXT= 2000000) NGRP= 799(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4273 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4273 COOR: using atom subset. COOR: translation vector =( -6.206000 -17.634000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4273 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 42 atoms have been selected out of 4273 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4273 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 116 atoms have been selected out of 4273 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4273 Status of internal molecular topology database: -> NATOM= 3799(MAXA= 1000000) NBOND= 3306(MAXB= 1000000) -> NTHETA= 4693(MAXT= 2000000) NGRP= 641(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3799 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4447(MAXA= 1000000) NBOND= 3738(MAXB= 1000000) -> NTHETA= 4909(MAXT= 2000000) NGRP= 857(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4447 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4447 COOR: using atom subset. COOR: translation vector =( -6.206000 -17.634000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4447 CNSsolve> ! all new water 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 4447 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4447 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 4447 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 4447 Status of internal molecular topology database: -> NATOM= 3805(MAXA= 1000000) NBOND= 3310(MAXB= 1000000) -> NTHETA= 4695(MAXT= 2000000) NGRP= 643(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3805 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 1.22200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4453(MAXA= 1000000) NBOND= 3742(MAXB= 1000000) -> NTHETA= 4911(MAXT= 2000000) NGRP= 859(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4453 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4453 COOR: using atom subset. COOR: translation vector =( -6.206000 1.222000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4453 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 83 atoms have been selected out of 4453 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4453 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 73 atoms have been selected out of 4453 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 4453 Status of internal molecular topology database: -> NATOM= 3985(MAXA= 1000000) NBOND= 3430(MAXB= 1000000) -> NTHETA= 4755(MAXT= 2000000) NGRP= 703(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 3985 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4633(MAXA= 1000000) NBOND= 3862(MAXB= 1000000) -> NTHETA= 4971(MAXT= 2000000) NGRP= 919(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4633 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4633 COOR: using atom subset. COOR: translation vector =( -6.206000 1.222000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 216 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4633 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4633 Status of internal molecular topology database: -> NATOM= 3985(MAXA= 1000000) NBOND= 3430(MAXB= 1000000) -> NTHETA= 4755(MAXT= 2000000) NGRP= 703(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3985 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4633(MAXA= 1000000) NBOND= 3862(MAXB= 1000000) -> NTHETA= 4971(MAXT= 2000000) NGRP= 919(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4633 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4633 COOR: using atom subset. COOR: translation vector =( -6.206000 1.222000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 194 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4633 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4633 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 4633 Status of internal molecular topology database: -> NATOM= 4045(MAXA= 1000000) NBOND= 3470(MAXB= 1000000) -> NTHETA= 4775(MAXT= 2000000) NGRP= 723(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 4045 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4693 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4693 COOR: using atom subset. COOR: translation vector =( -6.206000 1.222000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4693 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 4693 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4693 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 171 atoms have been selected out of 4693 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 4693 Status of internal molecular topology database: -> NATOM= 4159(MAXA= 1000000) NBOND= 3546(MAXB= 1000000) -> NTHETA= 4813(MAXT= 2000000) NGRP= 761(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 4159 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 20.0780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -6.206000 20.078000 -23.205500 ) COOR: selected 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: 4 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 $thickness) SELRPN: 192 atoms have been selected out of 4807 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 4807 Status of internal molecular topology database: -> NATOM= 4219(MAXA= 1000000) NBOND= 3586(MAXB= 1000000) -> NTHETA= 4833(MAXT= 2000000) NGRP= 781(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 4219 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4867(MAXA= 1000000) NBOND= 4018(MAXB= 1000000) -> NTHETA= 5049(MAXT= 2000000) NGRP= 997(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4867 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4867 COOR: using atom subset. COOR: translation vector =( -6.206000 20.078000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4867 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 42 atoms have been selected out of 4867 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4867 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 116 atoms have been selected out of 4867 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4867 Status of internal molecular topology database: -> NATOM= 4393(MAXA= 1000000) NBOND= 3702(MAXB= 1000000) -> NTHETA= 4891(MAXT= 2000000) NGRP= 839(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 4393 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5041(MAXA= 1000000) NBOND= 4134(MAXB= 1000000) -> NTHETA= 5107(MAXT= 2000000) NGRP= 1055(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5041 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5041 COOR: using atom subset. COOR: translation vector =( -6.206000 20.078000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5041 CNSsolve> ! all new water 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 5041 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5041 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 143 atoms have been selected out of 5041 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 5041 Status of internal molecular topology database: -> NATOM= 4570(MAXA= 1000000) NBOND= 3820(MAXB= 1000000) -> NTHETA= 4950(MAXT= 2000000) NGRP= 898(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4570 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5218(MAXA= 1000000) NBOND= 4252(MAXB= 1000000) -> NTHETA= 5166(MAXT= 2000000) NGRP= 1114(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5218 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5218 COOR: using atom subset. COOR: translation vector =( -6.206000 20.078000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5218 CNSsolve> ! all new water 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 5218 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5218 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5218 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5218 Status of internal molecular topology database: -> NATOM= 4570(MAXA= 1000000) NBOND= 3820(MAXB= 1000000) -> NTHETA= 4950(MAXT= 2000000) NGRP= 898(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4570 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 12.6500 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -36.4900 (real) CNSsolve> while ($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 $YTRANS set to -17.6340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5218(MAXA= 1000000) NBOND= 4252(MAXB= 1000000) -> NTHETA= 5166(MAXT= 2000000) NGRP= 1114(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5218 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5218 COOR: using atom subset. COOR: translation vector =( 12.650000 -17.634000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5218 CNSsolve> ! all new water 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 5218 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5218 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 5218 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 5218 Status of internal molecular topology database: -> NATOM= 4606(MAXA= 1000000) NBOND= 3844(MAXB= 1000000) -> NTHETA= 4962(MAXT= 2000000) NGRP= 910(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 4606 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5254(MAXA= 1000000) NBOND= 4276(MAXB= 1000000) -> NTHETA= 5178(MAXT= 2000000) NGRP= 1126(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5254 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5254 COOR: using atom subset. COOR: translation vector =( 12.650000 -17.634000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5254 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 28 atoms have been selected out of 5254 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5254 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 135 atoms have been selected out of 5254 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 489 atoms have been selected out of 5254 Status of internal molecular topology database: -> NATOM= 4765(MAXA= 1000000) NBOND= 3950(MAXB= 1000000) -> NTHETA= 5015(MAXT= 2000000) NGRP= 963(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 159 atoms have been selected out of 4765 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5413(MAXA= 1000000) NBOND= 4382(MAXB= 1000000) -> NTHETA= 5231(MAXT= 2000000) NGRP= 1179(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5413 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5413 COOR: using atom subset. COOR: translation vector =( 12.650000 -17.634000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5413 CNSsolve> ! all new water 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 5413 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5413 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 5413 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 5413 Status of internal molecular topology database: -> NATOM= 4843(MAXA= 1000000) NBOND= 4002(MAXB= 1000000) -> NTHETA= 5041(MAXT= 2000000) NGRP= 989(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 4843 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5491(MAXA= 1000000) NBOND= 4434(MAXB= 1000000) -> NTHETA= 5257(MAXT= 2000000) NGRP= 1205(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5491 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5491 COOR: using atom subset. COOR: translation vector =( 12.650000 -17.634000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5491 CNSsolve> ! all new water 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 5491 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5491 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5491 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5491 Status of internal molecular topology database: -> NATOM= 4843(MAXA= 1000000) NBOND= 4002(MAXB= 1000000) -> NTHETA= 5041(MAXT= 2000000) NGRP= 989(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4843 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 1.22200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5491(MAXA= 1000000) NBOND= 4434(MAXB= 1000000) -> NTHETA= 5257(MAXT= 2000000) NGRP= 1205(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5491 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5491 COOR: using atom subset. COOR: translation vector =( 12.650000 1.222000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5491 CNSsolve> ! all new water 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 5491 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5491 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 167 atoms have been selected out of 5491 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 5491 Status of internal molecular topology database: -> NATOM= 4954(MAXA= 1000000) NBOND= 4076(MAXB= 1000000) -> NTHETA= 5078(MAXT= 2000000) NGRP= 1026(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 4954 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5602(MAXA= 1000000) NBOND= 4508(MAXB= 1000000) -> NTHETA= 5294(MAXT= 2000000) NGRP= 1242(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5602 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5602 COOR: using atom subset. COOR: translation vector =( 12.650000 1.222000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 101 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 50 atoms have been selected out of 5602 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 5602 Status of internal molecular topology database: -> NATOM= 5149(MAXA= 1000000) NBOND= 4206(MAXB= 1000000) -> NTHETA= 5143(MAXT= 2000000) NGRP= 1091(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 5149 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5797(MAXA= 1000000) NBOND= 4638(MAXB= 1000000) -> NTHETA= 5359(MAXT= 2000000) NGRP= 1307(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5797 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5797 COOR: using atom subset. COOR: translation vector =( 12.650000 1.222000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5797 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 61 atoms have been selected out of 5797 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5797 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 71 atoms have been selected out of 5797 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 396 atoms have been selected out of 5797 Status of internal molecular topology database: -> NATOM= 5401(MAXA= 1000000) NBOND= 4374(MAXB= 1000000) -> NTHETA= 5227(MAXT= 2000000) NGRP= 1175(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 252 atoms have been selected out of 5401 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6049(MAXA= 1000000) NBOND= 4806(MAXB= 1000000) -> NTHETA= 5443(MAXT= 2000000) NGRP= 1391(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6049 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6049 COOR: using atom subset. COOR: translation vector =( 12.650000 1.222000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6049 CNSsolve> ! all new water 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 6049 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6049 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 6049 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 6049 Status of internal molecular topology database: -> NATOM= 5410(MAXA= 1000000) NBOND= 4380(MAXB= 1000000) -> NTHETA= 5230(MAXT= 2000000) NGRP= 1178(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 5410 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 20.0780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6058(MAXA= 1000000) NBOND= 4812(MAXB= 1000000) -> NTHETA= 5446(MAXT= 2000000) NGRP= 1394(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6058 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6058 COOR: using atom subset. COOR: translation vector =( 12.650000 20.078000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6058 CNSsolve> ! all new water 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 6058 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6058 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6058 Status of internal molecular topology database: -> NATOM= 5410(MAXA= 1000000) NBOND= 4380(MAXB= 1000000) -> NTHETA= 5230(MAXT= 2000000) NGRP= 1178(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5410 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6058(MAXA= 1000000) NBOND= 4812(MAXB= 1000000) -> NTHETA= 5446(MAXT= 2000000) NGRP= 1394(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6058 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6058 COOR: using atom subset. COOR: translation vector =( 12.650000 20.078000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 35 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 129 atoms have been selected out of 6058 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 492 atoms have been selected out of 6058 Status of internal molecular topology database: -> NATOM= 5566(MAXA= 1000000) NBOND= 4484(MAXB= 1000000) -> NTHETA= 5282(MAXT= 2000000) NGRP= 1230(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 156 atoms have been selected out of 5566 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6214(MAXA= 1000000) NBOND= 4916(MAXB= 1000000) -> NTHETA= 5498(MAXT= 2000000) NGRP= 1446(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6214 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6214 COOR: using atom subset. COOR: translation vector =( 12.650000 20.078000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6214 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 35 atoms have been selected out of 6214 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6214 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 127 atoms have been selected out of 6214 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 6214 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 12.650000 20.078000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 31.5060 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -36.4900 (real) CNSsolve> while ($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 $YTRANS set to -17.6340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 -17.634000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 -17.634000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 -17.634000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 -17.634000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 1.22200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 1.222000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5728(MAXA= 1000000) NBOND= 4592(MAXB= 1000000) -> NTHETA= 5336(MAXT= 2000000) NGRP= 1284(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5728 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6376(MAXA= 1000000) NBOND= 5024(MAXB= 1000000) -> NTHETA= 5552(MAXT= 2000000) NGRP= 1500(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6376 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6376 COOR: using atom subset. COOR: translation vector =( 31.506000 1.222000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6376 CNSsolve> ! all new water 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 6376 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6376 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 203 atoms have been selected out of 6376 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 6376 Status of internal molecular topology database: -> NATOM= 5761(MAXA= 1000000) NBOND= 4614(MAXB= 1000000) -> NTHETA= 5347(MAXT= 2000000) NGRP= 1295(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 5761 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6409(MAXA= 1000000) NBOND= 5046(MAXB= 1000000) -> NTHETA= 5563(MAXT= 2000000) NGRP= 1511(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6409 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6409 COOR: using atom subset. COOR: translation vector =( 31.506000 1.222000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6409 CNSsolve> ! all new water 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 6409 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6409 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 6409 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 6409 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 31.506000 1.222000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water 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 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 20.0780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.0615 (real) CNSsolve> while ($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 $ZTRANS set to -23.2055 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 31.506000 20.078000 -23.205500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water 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 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -4.34950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 31.506000 20.078000 -4.349500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water 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 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 186 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5860(MAXA= 1000000) NBOND= 4680(MAXB= 1000000) -> NTHETA= 5380(MAXT= 2000000) NGRP= 1328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 5860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 14.5065 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6508(MAXA= 1000000) NBOND= 5112(MAXB= 1000000) -> NTHETA= 5596(MAXT= 2000000) NGRP= 1544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6508 COOR: using atom subset. COOR: translation vector =( 31.506000 20.078000 14.506500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> ! all new water 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 6508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 203 atoms have been selected out of 6508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 6508 Status of internal molecular topology database: -> NATOM= 5899(MAXA= 1000000) NBOND= 4706(MAXB= 1000000) -> NTHETA= 5393(MAXT= 2000000) NGRP= 1341(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 5899 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 33.3625 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6547(MAXA= 1000000) NBOND= 5138(MAXB= 1000000) -> NTHETA= 5609(MAXT= 2000000) NGRP= 1557(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6547 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6547 COOR: using atom subset. COOR: translation vector =( 31.506000 20.078000 33.362500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6547 CNSsolve> ! all new water 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 6547 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6547 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6547 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6547 Status of internal molecular topology database: -> NATOM= 5899(MAXA= 1000000) NBOND= 4706(MAXB= 1000000) -> NTHETA= 5393(MAXT= 2000000) NGRP= 1341(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5899 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5899 atoms have been selected out of 5899 CNSsolve>show min (store1) (segid w*) SELRPN: 3609 atoms have been selected out of 5899 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3609 atoms have been selected out of 5899 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3609 atoms have been selected out of 5899 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3609 atoms have been selected out of 5899 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5899 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5899(MAXA= 1000000) NBOND= 4706(MAXB= 1000000) -> NTHETA= 5393(MAXT= 2000000) NGRP= 1341(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5899 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_03_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_03_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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 3 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 2 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5899 SELRPN: 1 atoms have been selected out of 5899 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 5899 SELRPN: 1 atoms have been selected out of 5899 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.289 0.564 SANI> @@$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 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.793 0.299 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5899 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5899 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5899 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3609 atoms have been selected out of 5899 SELRPN: 3609 atoms have been selected out of 5899 SELRPN: 3609 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 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 5899 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10827 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10669 exclusions and 5857 interactions(1-4) NBONDS: found 605622 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.814 grad(E)=10.011 E(BOND)=2.259 E(ANGL)=5.354 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=834.185 E(ELEC)=-13891.135 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11016.313 grad(E)=8.419 E(BOND)=6.551 E(ANGL)=11.484 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=826.899 E(ELEC)=-13983.770 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11165.905 grad(E)=7.565 E(BOND)=102.144 E(ANGL)=144.237 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=800.670 E(ELEC)=-14335.479 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11343.001 grad(E)=5.831 E(BOND)=237.644 E(ANGL)=61.751 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=779.782 E(ELEC)=-14544.701 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11414.843 grad(E)=6.374 E(BOND)=476.479 E(ANGL)=14.398 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=758.078 E(ELEC)=-14786.320 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11655.805 grad(E)=5.740 E(BOND)=519.677 E(ANGL)=17.177 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=763.305 E(ELEC)=-15078.487 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11817.826 grad(E)=8.352 E(BOND)=852.056 E(ANGL)=39.960 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=787.786 E(ELEC)=-15620.151 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12213.848 grad(E)=11.498 E(BOND)=705.763 E(ANGL)=106.518 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=839.237 E(ELEC)=-15987.888 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12214.112 grad(E)=11.251 E(BOND)=705.622 E(ANGL)=99.329 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=837.182 E(ELEC)=-15978.768 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12637.637 grad(E)=9.163 E(BOND)=690.197 E(ANGL)=89.016 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=896.457 E(ELEC)=-16435.831 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12638.641 grad(E)=8.842 E(BOND)=684.089 E(ANGL)=77.752 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=892.399 E(ELEC)=-16415.404 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12815.351 grad(E)=6.943 E(BOND)=409.140 E(ANGL)=55.409 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=885.968 E(ELEC)=-16288.391 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12821.638 grad(E)=5.976 E(BOND)=439.959 E(ANGL)=37.638 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=886.628 E(ELEC)=-16308.386 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12902.846 grad(E)=4.979 E(BOND)=336.421 E(ANGL)=17.388 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=882.512 E(ELEC)=-16261.690 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12920.467 grad(E)=5.637 E(BOND)=282.337 E(ANGL)=22.314 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=879.982 E(ELEC)=-16227.624 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12982.646 grad(E)=6.129 E(BOND)=209.752 E(ANGL)=104.711 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=867.773 E(ELEC)=-16287.405 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12985.630 grad(E)=5.508 E(BOND)=220.076 E(ANGL)=78.948 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=869.682 E(ELEC)=-16276.859 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13079.434 grad(E)=5.237 E(BOND)=175.257 E(ANGL)=74.850 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=861.630 E(ELEC)=-16313.693 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13170.677 grad(E)=6.856 E(BOND)=177.834 E(ANGL)=75.311 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=852.779 E(ELEC)=-16399.124 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- NBONDS: found 605877 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13381.890 grad(E)=7.474 E(BOND)=318.661 E(ANGL)=50.594 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=817.795 E(ELEC)=-16691.463 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13385.893 grad(E)=8.084 E(BOND)=353.782 E(ANGL)=61.164 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=814.679 E(ELEC)=-16738.040 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13504.788 grad(E)=6.820 E(BOND)=677.886 E(ANGL)=49.169 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=781.680 E(ELEC)=-17136.046 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13534.714 grad(E)=5.171 E(BOND)=544.658 E(ANGL)=21.719 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=789.389 E(ELEC)=-17013.004 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13584.503 grad(E)=4.724 E(BOND)=477.519 E(ANGL)=19.548 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=785.668 E(ELEC)=-16989.761 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13614.536 grad(E)=5.504 E(BOND)=408.661 E(ANGL)=27.396 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=780.517 E(ELEC)=-16953.632 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13669.283 grad(E)=6.646 E(BOND)=339.495 E(ANGL)=72.739 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=786.744 E(ELEC)=-16990.784 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13676.161 grad(E)=5.623 E(BOND)=351.552 E(ANGL)=46.706 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=784.628 E(ELEC)=-16981.571 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13748.990 grad(E)=5.764 E(BOND)=328.026 E(ANGL)=63.245 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=805.532 E(ELEC)=-17068.316 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13755.285 grad(E)=6.310 E(BOND)=332.329 E(ANGL)=77.210 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=816.678 E(ELEC)=-17104.026 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13815.854 grad(E)=5.429 E(BOND)=294.749 E(ANGL)=35.302 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=833.434 E(ELEC)=-17101.861 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13818.555 grad(E)=4.919 E(BOND)=298.892 E(ANGL)=31.923 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=830.334 E(ELEC)=-17102.227 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13858.721 grad(E)=4.669 E(BOND)=298.135 E(ANGL)=27.477 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=834.890 E(ELEC)=-17141.746 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0016 ----------------------- | Etotal =-13944.033 grad(E)=6.390 E(BOND)=357.939 E(ANGL)=55.096 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=865.371 E(ELEC)=-17344.961 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- NBONDS: found 606248 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14020.888 grad(E)=7.279 E(BOND)=531.611 E(ANGL)=76.848 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=907.375 E(ELEC)=-17659.244 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-14036.540 grad(E)=5.818 E(BOND)=464.968 E(ANGL)=49.463 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=892.541 E(ELEC)=-17566.035 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14153.469 grad(E)=5.034 E(BOND)=395.932 E(ANGL)=32.898 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=916.088 E(ELEC)=-17620.911 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-14216.961 grad(E)=6.012 E(BOND)=362.871 E(ANGL)=36.892 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=956.045 E(ELEC)=-17695.292 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-14141.411 grad(E)=10.693 E(BOND)=427.690 E(ANGL)=216.855 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=1028.770 E(ELEC)=-17937.249 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14295.221 grad(E)=5.232 E(BOND)=351.838 E(ANGL)=48.381 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=983.359 E(ELEC)=-17801.322 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14347.765 grad(E)=4.592 E(BOND)=323.989 E(ANGL)=47.322 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=996.097 E(ELEC)=-17837.695 | | E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- 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 5899 CNSsolve> do (refx=x) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17697 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10669 exclusions and 5857 interactions(1-4) NBONDS: found 606355 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14347.765 grad(E)=4.592 E(BOND)=323.989 E(ANGL)=47.322 | | E(DIHE)=955.454 E(IMPR)=1156.628 E(VDW )=996.097 E(ELEC)=-17837.695 | | E(HARM)=0.000 E(CDIH)=0.155 E(NOE )=5.478 E(SANI)=4.808 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14357.457 grad(E)=4.320 E(BOND)=322.173 E(ANGL)=45.414 | | E(DIHE)=954.963 E(IMPR)=1155.975 E(VDW )=992.512 E(ELEC)=-17838.777 | | E(HARM)=0.002 E(CDIH)=0.153 E(NOE )=5.333 E(SANI)=4.796 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14416.949 grad(E)=3.499 E(BOND)=324.914 E(ANGL)=35.890 | | E(DIHE)=950.566 E(IMPR)=1150.191 E(VDW )=960.831 E(ELEC)=-17848.494 | | E(HARM)=0.177 E(CDIH)=0.156 E(NOE )=4.122 E(SANI)=4.697 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14428.848 grad(E)=4.909 E(BOND)=346.824 E(ANGL)=37.415 | | E(DIHE)=947.552 E(IMPR)=1146.302 E(VDW )=939.560 E(ELEC)=-17855.178 | | E(HARM)=0.466 E(CDIH)=0.187 E(NOE )=3.387 E(SANI)=4.637 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14567.801 grad(E)=3.891 E(BOND)=346.851 E(ANGL)=51.157 | | E(DIHE)=941.107 E(IMPR)=1131.003 E(VDW )=879.704 E(ELEC)=-17926.473 | | E(HARM)=1.917 E(CDIH)=0.564 E(NOE )=1.777 E(SANI)=4.590 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0010 ----------------------- | Etotal =-14712.976 grad(E)=6.009 E(BOND)=442.823 E(ANGL)=149.296 | | E(DIHE)=926.226 E(IMPR)=1099.945 E(VDW )=751.590 E(ELEC)=-18103.810 | | E(HARM)=11.643 E(CDIH)=4.512 E(NOE )=0.139 E(SANI)=4.659 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-14640.491 grad(E)=13.578 E(BOND)=640.635 E(ANGL)=437.747 | | E(DIHE)=913.258 E(IMPR)=1071.308 E(VDW )=626.466 E(ELEC)=-18383.027 | | E(HARM)=41.661 E(CDIH)=3.978 E(NOE )=0.268 E(SANI)=7.215 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14839.598 grad(E)=5.074 E(BOND)=424.474 E(ANGL)=239.960 | | E(DIHE)=919.816 E(IMPR)=1084.854 E(VDW )=689.067 E(ELEC)=-18228.755 | | E(HARM)=22.254 E(CDIH)=3.721 E(NOE )=0.160 E(SANI)=4.852 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14940.968 grad(E)=4.330 E(BOND)=370.646 E(ANGL)=286.853 | | E(DIHE)=913.374 E(IMPR)=1076.924 E(VDW )=652.792 E(ELEC)=-18280.829 | | E(HARM)=32.341 E(CDIH)=1.604 E(NOE )=0.187 E(SANI)=5.141 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14942.670 grad(E)=4.895 E(BOND)=370.174 E(ANGL)=298.406 | | E(DIHE)=912.470 E(IMPR)=1075.891 E(VDW )=647.905 E(ELEC)=-18288.481 | | E(HARM)=34.061 E(CDIH)=1.407 E(NOE )=0.192 E(SANI)=5.305 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15006.067 grad(E)=5.782 E(BOND)=356.281 E(ANGL)=349.439 | | E(DIHE)=905.253 E(IMPR)=1072.262 E(VDW )=614.835 E(ELEC)=-18358.214 | | E(HARM)=47.465 E(CDIH)=0.339 E(NOE )=0.354 E(SANI)=5.920 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-15014.206 grad(E)=4.166 E(BOND)=346.158 E(ANGL)=327.763 | | E(DIHE)=907.018 E(IMPR)=1073.011 E(VDW )=622.644 E(ELEC)=-18340.645 | | E(HARM)=43.753 E(CDIH)=0.454 E(NOE )=0.287 E(SANI)=5.352 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15079.992 grad(E)=3.055 E(BOND)=349.636 E(ANGL)=331.440 | | E(DIHE)=904.418 E(IMPR)=1074.689 E(VDW )=603.984 E(ELEC)=-18400.966 | | E(HARM)=50.832 E(CDIH)=0.171 E(NOE )=0.518 E(SANI)=5.287 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15086.090 grad(E)=3.894 E(BOND)=365.405 E(ANGL)=338.229 | | E(DIHE)=903.392 E(IMPR)=1075.630 E(VDW )=596.780 E(ELEC)=-18425.758 | | E(HARM)=54.080 E(CDIH)=0.132 E(NOE )=0.658 E(SANI)=5.363 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15165.140 grad(E)=3.217 E(BOND)=369.110 E(ANGL)=303.468 | | E(DIHE)=901.180 E(IMPR)=1083.969 E(VDW )=575.764 E(ELEC)=-18468.929 | | E(HARM)=63.346 E(CDIH)=0.031 E(NOE )=1.419 E(SANI)=5.502 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-15171.428 grad(E)=4.096 E(BOND)=385.622 E(ANGL)=296.530 | | E(DIHE)=900.447 E(IMPR)=1087.554 E(VDW )=568.641 E(ELEC)=-18484.998 | | E(HARM)=67.335 E(CDIH)=0.049 E(NOE )=1.802 E(SANI)=5.591 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15257.613 grad(E)=4.076 E(BOND)=385.864 E(ANGL)=256.152 | | E(DIHE)=896.696 E(IMPR)=1107.071 E(VDW )=551.570 E(ELEC)=-18547.664 | | E(HARM)=83.272 E(CDIH)=0.156 E(NOE )=3.456 E(SANI)=5.814 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15257.620 grad(E)=4.111 E(BOND)=386.390 E(ANGL)=255.970 | | E(DIHE)=896.666 E(IMPR)=1107.260 E(VDW )=551.442 E(ELEC)=-18548.234 | | E(HARM)=83.437 E(CDIH)=0.157 E(NOE )=3.475 E(SANI)=5.817 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-15335.798 grad(E)=3.989 E(BOND)=378.379 E(ANGL)=242.123 | | E(DIHE)=895.630 E(IMPR)=1130.683 E(VDW )=548.054 E(ELEC)=-18642.752 | | E(HARM)=102.077 E(CDIH)=0.256 E(NOE )=3.615 E(SANI)=6.137 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15336.511 grad(E)=3.648 E(BOND)=374.037 E(ANGL)=241.431 | | E(DIHE)=895.685 E(IMPR)=1128.573 E(VDW )=548.096 E(ELEC)=-18634.551 | | E(HARM)=100.279 E(CDIH)=0.245 E(NOE )=3.598 E(SANI)=6.097 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15381.188 grad(E)=4.396 E(BOND)=363.383 E(ANGL)=217.538 | | E(DIHE)=893.996 E(IMPR)=1143.029 E(VDW )=550.148 E(ELEC)=-18673.498 | | E(HARM)=114.716 E(CDIH)=0.181 E(NOE )=2.640 E(SANI)=6.680 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-15384.981 grad(E)=3.387 E(BOND)=356.878 E(ANGL)=218.838 | | E(DIHE)=894.342 E(IMPR)=1139.741 E(VDW )=549.418 E(ELEC)=-18664.986 | | E(HARM)=111.338 E(CDIH)=0.176 E(NOE )=2.835 E(SANI)=6.440 | ------------------------------------------------------------------------------- NBONDS: found 606485 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-15425.318 grad(E)=3.737 E(BOND)=356.614 E(ANGL)=202.556 | | E(DIHE)=891.769 E(IMPR)=1146.984 E(VDW )=551.506 E(ELEC)=-18704.637 | | E(HARM)=121.314 E(CDIH)=0.166 E(NOE )=1.882 E(SANI)=6.527 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15425.342 grad(E)=3.653 E(BOND)=356.151 E(ANGL)=202.514 | | E(DIHE)=891.828 E(IMPR)=1146.799 E(VDW )=551.438 E(ELEC)=-18703.710 | | E(HARM)=121.064 E(CDIH)=0.165 E(NOE )=1.901 E(SANI)=6.508 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-15477.320 grad(E)=2.767 E(BOND)=362.632 E(ANGL)=194.428 | | E(DIHE)=888.620 E(IMPR)=1152.303 E(VDW )=552.268 E(ELEC)=-18766.966 | | E(HARM)=131.581 E(CDIH)=0.200 E(NOE )=1.086 E(SANI)=6.529 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15482.037 grad(E)=3.552 E(BOND)=374.130 E(ANGL)=196.924 | | E(DIHE)=887.372 E(IMPR)=1155.041 E(VDW )=553.110 E(ELEC)=-18792.663 | | E(HARM)=136.259 E(CDIH)=0.273 E(NOE )=0.828 E(SANI)=6.690 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15540.904 grad(E)=2.967 E(BOND)=374.487 E(ANGL)=200.518 | | E(DIHE)=883.091 E(IMPR)=1159.533 E(VDW )=553.757 E(ELEC)=-18872.488 | | E(HARM)=152.352 E(CDIH)=0.808 E(NOE )=0.279 E(SANI)=6.759 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15541.380 grad(E)=3.230 E(BOND)=377.805 E(ANGL)=202.358 | | E(DIHE)=882.693 E(IMPR)=1160.086 E(VDW )=553.995 E(ELEC)=-18880.349 | | E(HARM)=154.079 E(CDIH)=0.930 E(NOE )=0.241 E(SANI)=6.781 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15587.973 grad(E)=3.198 E(BOND)=369.639 E(ANGL)=213.451 | | E(DIHE)=877.501 E(IMPR)=1156.202 E(VDW )=552.062 E(ELEC)=-18935.658 | | E(HARM)=170.586 E(CDIH)=1.041 E(NOE )=0.125 E(SANI)=7.077 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15588.115 grad(E)=3.029 E(BOND)=368.231 E(ANGL)=212.295 | | E(DIHE)=877.761 E(IMPR)=1156.387 E(VDW )=552.089 E(ELEC)=-18932.761 | | E(HARM)=169.665 E(CDIH)=1.034 E(NOE )=0.129 E(SANI)=7.057 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15635.911 grad(E)=2.753 E(BOND)=370.424 E(ANGL)=230.530 | | E(DIHE)=873.468 E(IMPR)=1146.707 E(VDW )=550.263 E(ELEC)=-18999.890 | | E(HARM)=184.766 E(CDIH)=0.379 E(NOE )=0.183 E(SANI)=7.259 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15637.193 grad(E)=3.222 E(BOND)=376.278 E(ANGL)=235.900 | | E(DIHE)=872.679 E(IMPR)=1144.949 E(VDW )=550.177 E(ELEC)=-19012.885 | | E(HARM)=187.885 E(CDIH)=0.304 E(NOE )=0.198 E(SANI)=7.322 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-15688.059 grad(E)=3.699 E(BOND)=378.549 E(ANGL)=255.668 | | E(DIHE)=868.695 E(IMPR)=1130.816 E(VDW )=550.258 E(ELEC)=-19088.150 | | E(HARM)=207.784 E(CDIH)=0.009 E(NOE )=0.353 E(SANI)=7.958 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15688.133 grad(E)=3.842 E(BOND)=379.705 E(ANGL)=257.148 | | E(DIHE)=868.544 E(IMPR)=1130.305 E(VDW )=550.317 E(ELEC)=-19091.149 | | E(HARM)=208.629 E(CDIH)=0.008 E(NOE )=0.361 E(SANI)=8.001 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15741.025 grad(E)=3.572 E(BOND)=375.832 E(ANGL)=272.694 | | E(DIHE)=864.054 E(IMPR)=1117.537 E(VDW )=550.558 E(ELEC)=-19162.563 | | E(HARM)=231.813 E(CDIH)=0.110 E(NOE )=0.639 E(SANI)=8.302 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15741.096 grad(E)=3.705 E(BOND)=376.488 E(ANGL)=274.202 | | E(DIHE)=863.891 E(IMPR)=1117.111 E(VDW )=550.625 E(ELEC)=-19165.283 | | E(HARM)=232.751 E(CDIH)=0.117 E(NOE )=0.652 E(SANI)=8.350 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15792.932 grad(E)=2.858 E(BOND)=374.087 E(ANGL)=295.360 | | E(DIHE)=858.733 E(IMPR)=1108.218 E(VDW )=548.585 E(ELEC)=-19246.086 | | E(HARM)=258.250 E(CDIH)=0.143 E(NOE )=1.054 E(SANI)=8.725 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15793.054 grad(E)=2.997 E(BOND)=375.454 E(ANGL)=297.236 | | E(DIHE)=858.482 E(IMPR)=1107.812 E(VDW )=548.569 E(ELEC)=-19250.214 | | E(HARM)=259.625 E(CDIH)=0.145 E(NOE )=1.078 E(SANI)=8.759 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15832.894 grad(E)=2.248 E(BOND)=380.525 E(ANGL)=309.869 | | E(DIHE)=855.827 E(IMPR)=1104.437 E(VDW )=547.549 E(ELEC)=-19319.818 | | E(HARM)=278.106 E(CDIH)=0.056 E(NOE )=1.361 E(SANI)=9.193 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15834.130 grad(E)=2.645 E(BOND)=386.969 E(ANGL)=313.819 | | E(DIHE)=855.289 E(IMPR)=1103.762 E(VDW )=547.556 E(ELEC)=-19334.472 | | E(HARM)=282.170 E(CDIH)=0.048 E(NOE )=1.427 E(SANI)=9.302 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17697 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16116.299 grad(E)=2.720 E(BOND)=386.969 E(ANGL)=313.819 | | E(DIHE)=855.289 E(IMPR)=1103.762 E(VDW )=547.556 E(ELEC)=-19334.472 | | E(HARM)=0.000 E(CDIH)=0.048 E(NOE )=1.427 E(SANI)=9.302 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16125.225 grad(E)=2.198 E(BOND)=380.404 E(ANGL)=310.283 | | E(DIHE)=855.199 E(IMPR)=1104.210 E(VDW )=547.008 E(ELEC)=-19333.037 | | E(HARM)=0.005 E(CDIH)=0.041 E(NOE )=1.367 E(SANI)=9.295 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16139.574 grad(E)=2.411 E(BOND)=371.278 E(ANGL)=300.336 | | E(DIHE)=854.882 E(IMPR)=1105.997 E(VDW )=545.109 E(ELEC)=-19327.795 | | E(HARM)=0.110 E(CDIH)=0.026 E(NOE )=1.162 E(SANI)=9.322 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-16165.722 grad(E)=1.929 E(BOND)=368.262 E(ANGL)=287.390 | | E(DIHE)=854.297 E(IMPR)=1110.738 E(VDW )=542.224 E(ELEC)=-19339.250 | | E(HARM)=0.361 E(CDIH)=0.015 E(NOE )=0.895 E(SANI)=9.346 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16171.624 grad(E)=2.855 E(BOND)=374.097 E(ANGL)=282.106 | | E(DIHE)=853.891 E(IMPR)=1114.932 E(VDW )=540.292 E(ELEC)=-19347.855 | | E(HARM)=0.718 E(CDIH)=0.015 E(NOE )=0.720 E(SANI)=9.459 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-16200.082 grad(E)=3.086 E(BOND)=383.293 E(ANGL)=275.399 | | E(DIHE)=852.776 E(IMPR)=1129.205 E(VDW )=534.952 E(ELEC)=-19387.834 | | E(HARM)=2.177 E(CDIH)=0.050 E(NOE )=0.404 E(SANI)=9.496 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16200.440 grad(E)=2.763 E(BOND)=381.062 E(ANGL)=274.496 | | E(DIHE)=852.878 E(IMPR)=1127.629 E(VDW )=535.423 E(ELEC)=-19383.825 | | E(HARM)=1.983 E(CDIH)=0.041 E(NOE )=0.431 E(SANI)=9.441 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-16226.867 grad(E)=2.270 E(BOND)=380.761 E(ANGL)=270.722 | | E(DIHE)=851.600 E(IMPR)=1141.055 E(VDW )=530.541 E(ELEC)=-19415.248 | | E(HARM)=3.955 E(CDIH)=0.138 E(NOE )=0.230 E(SANI)=9.380 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16226.879 grad(E)=2.222 E(BOND)=380.447 E(ANGL)=270.598 | | E(DIHE)=851.625 E(IMPR)=1140.758 E(VDW )=530.631 E(ELEC)=-19414.586 | | E(HARM)=3.904 E(CDIH)=0.135 E(NOE )=0.233 E(SANI)=9.376 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16249.472 grad(E)=1.671 E(BOND)=373.136 E(ANGL)=271.327 | | E(DIHE)=850.471 E(IMPR)=1146.900 E(VDW )=528.803 E(ELEC)=-19435.356 | | E(HARM)=5.589 E(CDIH)=0.153 E(NOE )=0.148 E(SANI)=9.357 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16252.082 grad(E)=2.225 E(BOND)=375.370 E(ANGL)=273.572 | | E(DIHE)=849.944 E(IMPR)=1149.878 E(VDW )=528.147 E(ELEC)=-19445.213 | | E(HARM)=6.557 E(CDIH)=0.186 E(NOE )=0.116 E(SANI)=9.361 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16278.182 grad(E)=2.297 E(BOND)=388.293 E(ANGL)=288.107 | | E(DIHE)=848.476 E(IMPR)=1154.139 E(VDW )=529.134 E(ELEC)=-19506.212 | | E(HARM)=10.244 E(CDIH)=0.137 E(NOE )=0.129 E(SANI)=9.372 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16278.215 grad(E)=2.380 E(BOND)=389.433 E(ANGL)=288.828 | | E(DIHE)=848.424 E(IMPR)=1154.316 E(VDW )=529.195 E(ELEC)=-19508.453 | | E(HARM)=10.404 E(CDIH)=0.137 E(NOE )=0.129 E(SANI)=9.373 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16312.219 grad(E)=1.974 E(BOND)=385.902 E(ANGL)=299.900 | | E(DIHE)=846.284 E(IMPR)=1155.634 E(VDW )=530.585 E(ELEC)=-19555.946 | | E(HARM)=15.697 E(CDIH)=0.016 E(NOE )=0.304 E(SANI)=9.404 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16315.656 grad(E)=2.631 E(BOND)=391.860 E(ANGL)=306.840 | | E(DIHE)=845.384 E(IMPR)=1156.909 E(VDW )=531.607 E(ELEC)=-19576.614 | | E(HARM)=18.505 E(CDIH)=0.023 E(NOE )=0.409 E(SANI)=9.421 | ------------------------------------------------------------------------------- NBONDS: found 607247 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16353.290 grad(E)=2.693 E(BOND)=385.042 E(ANGL)=323.038 | | E(DIHE)=841.745 E(IMPR)=1158.489 E(VDW )=533.558 E(ELEC)=-19635.399 | | E(HARM)=29.870 E(CDIH)=0.045 E(NOE )=0.816 E(SANI)=9.504 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16353.291 grad(E)=2.707 E(BOND)=385.138 E(ANGL)=323.159 | | E(DIHE)=841.727 E(IMPR)=1158.506 E(VDW )=533.576 E(ELEC)=-19635.704 | | E(HARM)=29.938 E(CDIH)=0.046 E(NOE )=0.819 E(SANI)=9.504 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16389.805 grad(E)=2.854 E(BOND)=405.044 E(ANGL)=349.795 | | E(DIHE)=838.025 E(IMPR)=1156.797 E(VDW )=537.460 E(ELEC)=-19732.656 | | E(HARM)=44.768 E(CDIH)=0.127 E(NOE )=1.155 E(SANI)=9.681 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.842 grad(E)=2.765 E(BOND)=403.618 E(ANGL)=348.733 | | E(DIHE)=838.136 E(IMPR)=1156.835 E(VDW )=537.303 E(ELEC)=-19729.660 | | E(HARM)=44.255 E(CDIH)=0.123 E(NOE )=1.144 E(SANI)=9.673 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16433.416 grad(E)=2.934 E(BOND)=411.875 E(ANGL)=365.834 | | E(DIHE)=834.257 E(IMPR)=1149.534 E(VDW )=542.065 E(ELEC)=-19809.702 | | E(HARM)=61.306 E(CDIH)=0.161 E(NOE )=1.351 E(SANI)=9.904 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16435.104 grad(E)=3.570 E(BOND)=419.467 E(ANGL)=372.234 | | E(DIHE)=833.363 E(IMPR)=1147.877 E(VDW )=543.491 E(ELEC)=-19829.033 | | E(HARM)=65.913 E(CDIH)=0.173 E(NOE )=1.409 E(SANI)=10.002 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-16480.374 grad(E)=3.430 E(BOND)=421.429 E(ANGL)=389.145 | | E(DIHE)=828.795 E(IMPR)=1138.001 E(VDW )=553.531 E(ELEC)=-19915.418 | | E(HARM)=92.367 E(CDIH)=0.089 E(NOE )=1.276 E(SANI)=10.411 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-16480.374 grad(E)=3.431 E(BOND)=421.432 E(ANGL)=389.148 | | E(DIHE)=828.794 E(IMPR)=1138.000 E(VDW )=553.532 E(ELEC)=-19915.427 | | E(HARM)=92.370 E(CDIH)=0.089 E(NOE )=1.276 E(SANI)=10.411 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-16528.681 grad(E)=2.739 E(BOND)=417.605 E(ANGL)=407.240 | | E(DIHE)=825.099 E(IMPR)=1130.791 E(VDW )=568.392 E(ELEC)=-20009.324 | | E(HARM)=120.121 E(CDIH)=0.019 E(NOE )=0.855 E(SANI)=10.521 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16529.895 grad(E)=3.185 E(BOND)=421.569 E(ANGL)=412.664 | | E(DIHE)=824.442 E(IMPR)=1129.743 E(VDW )=571.430 E(ELEC)=-20026.912 | | E(HARM)=125.781 E(CDIH)=0.013 E(NOE )=0.794 E(SANI)=10.579 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16574.753 grad(E)=2.669 E(BOND)=412.867 E(ANGL)=426.437 | | E(DIHE)=820.882 E(IMPR)=1127.130 E(VDW )=590.498 E(ELEC)=-20122.690 | | E(HARM)=158.724 E(CDIH)=0.015 E(NOE )=0.448 E(SANI)=10.936 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16574.868 grad(E)=2.805 E(BOND)=414.010 E(ANGL)=427.565 | | E(DIHE)=820.701 E(IMPR)=1127.056 E(VDW )=591.591 E(ELEC)=-20127.811 | | E(HARM)=160.609 E(CDIH)=0.016 E(NOE )=0.435 E(SANI)=10.959 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16614.430 grad(E)=2.372 E(BOND)=398.644 E(ANGL)=420.437 | | E(DIHE)=817.754 E(IMPR)=1126.824 E(VDW )=604.369 E(ELEC)=-20183.412 | | E(HARM)=189.360 E(CDIH)=0.020 E(NOE )=0.327 E(SANI)=11.247 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16615.167 grad(E)=2.707 E(BOND)=400.146 E(ANGL)=420.384 | | E(DIHE)=817.308 E(IMPR)=1126.839 E(VDW )=606.544 E(ELEC)=-20192.178 | | E(HARM)=194.149 E(CDIH)=0.021 E(NOE )=0.321 E(SANI)=11.298 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16652.451 grad(E)=2.820 E(BOND)=413.072 E(ANGL)=408.433 | | E(DIHE)=814.630 E(IMPR)=1128.336 E(VDW )=615.212 E(ELEC)=-20270.438 | | E(HARM)=226.172 E(CDIH)=0.056 E(NOE )=0.366 E(SANI)=11.709 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16652.452 grad(E)=2.805 E(BOND)=412.870 E(ANGL)=408.454 | | E(DIHE)=814.643 E(IMPR)=1128.326 E(VDW )=615.161 E(ELEC)=-20270.031 | | E(HARM)=225.997 E(CDIH)=0.056 E(NOE )=0.366 E(SANI)=11.706 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16683.255 grad(E)=3.242 E(BOND)=428.102 E(ANGL)=386.417 | | E(DIHE)=812.053 E(IMPR)=1133.236 E(VDW )=622.182 E(ELEC)=-20337.434 | | E(HARM)=259.429 E(CDIH)=0.131 E(NOE )=0.447 E(SANI)=12.182 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-16684.210 grad(E)=2.735 E(BOND)=422.754 E(ANGL)=387.795 | | E(DIHE)=812.416 E(IMPR)=1132.384 E(VDW )=620.985 E(ELEC)=-20327.426 | | E(HARM)=254.259 E(CDIH)=0.108 E(NOE )=0.433 E(SANI)=12.082 | ------------------------------------------------------------------------------- NBONDS: found 608003 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16710.874 grad(E)=3.125 E(BOND)=419.465 E(ANGL)=361.144 | | E(DIHE)=810.229 E(IMPR)=1139.876 E(VDW )=627.645 E(ELEC)=-20364.253 | | E(HARM)=281.884 E(CDIH)=0.136 E(NOE )=0.454 E(SANI)=12.546 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16711.240 grad(E)=2.788 E(BOND)=418.284 E(ANGL)=362.617 | | E(DIHE)=810.445 E(IMPR)=1139.000 E(VDW )=626.865 E(ELEC)=-20360.397 | | E(HARM)=278.893 E(CDIH)=0.133 E(NOE )=0.451 E(SANI)=12.468 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-16741.402 grad(E)=1.803 E(BOND)=401.540 E(ANGL)=338.350 | | E(DIHE)=808.912 E(IMPR)=1148.984 E(VDW )=636.085 E(ELEC)=-20392.812 | | E(HARM)=304.278 E(CDIH)=0.083 E(NOE )=0.461 E(SANI)=12.718 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.792 grad(E)=1.989 E(BOND)=401.484 E(ANGL)=336.230 | | E(DIHE)=808.735 E(IMPR)=1150.367 E(VDW )=637.381 E(ELEC)=-20396.962 | | E(HARM)=307.656 E(CDIH)=0.088 E(NOE )=0.471 E(SANI)=12.759 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-16756.790 grad(E)=1.776 E(BOND)=398.568 E(ANGL)=326.352 | | E(DIHE)=808.139 E(IMPR)=1156.823 E(VDW )=643.819 E(ELEC)=-20424.931 | | E(HARM)=320.917 E(CDIH)=0.026 E(NOE )=0.543 E(SANI)=12.956 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16756.794 grad(E)=1.747 E(BOND)=398.428 E(ANGL)=326.464 | | E(DIHE)=808.148 E(IMPR)=1156.712 E(VDW )=643.705 E(ELEC)=-20424.460 | | E(HARM)=320.689 E(CDIH)=0.026 E(NOE )=0.541 E(SANI)=12.952 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-16772.238 grad(E)=1.377 E(BOND)=395.706 E(ANGL)=319.589 | | E(DIHE)=806.555 E(IMPR)=1160.916 E(VDW )=642.894 E(ELEC)=-20441.020 | | E(HARM)=329.470 E(CDIH)=0.017 E(NOE )=0.573 E(SANI)=13.062 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (fbeta = 0) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5899 atoms have been selected out of 5899 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 = $kharm) (not name h* ) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04689 0.66405 0.69740 velocity [A/ps] : 0.00139 0.00342 0.01038 ang. mom. [amu A/ps] :-180053.91231 35935.35733 116420.11835 kin. ener. [Kcal/mol] : 0.08562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04689 0.66405 0.69740 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)=-15360.965 E(kin)=1740.743 temperature=98.998 | | Etotal =-17101.708 grad(E)=1.420 E(BOND)=395.706 E(ANGL)=319.589 | | E(DIHE)=806.555 E(IMPR)=1160.916 E(VDW )=642.894 E(ELEC)=-20441.020 | | E(HARM)=0.000 E(CDIH)=0.017 E(NOE )=0.573 E(SANI)=13.062 | ------------------------------------------------------------------------------- NBONDS: found 608322 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13956.784 E(kin)=1637.941 temperature=93.151 | | Etotal =-15594.725 grad(E)=15.017 E(BOND)=733.714 E(ANGL)=702.728 | | E(DIHE)=801.067 E(IMPR)=1171.317 E(VDW )=627.296 E(ELEC)=-20210.166 | | E(HARM)=563.085 E(CDIH)=0.210 E(NOE )=0.644 E(SANI)=15.379 | ------------------------------------------------------------------------------- NBONDS: found 608745 intra-atom interactions NBONDS: found 608913 intra-atom interactions NBONDS: found 608834 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-14000.931 E(kin)=1807.479 temperature=102.793 | | Etotal =-15808.409 grad(E)=14.860 E(BOND)=771.846 E(ANGL)=691.810 | | E(DIHE)=770.777 E(IMPR)=1163.594 E(VDW )=701.001 E(ELEC)=-20451.268 | | E(HARM)=528.923 E(CDIH)=0.215 E(NOE )=2.059 E(SANI)=12.634 | ------------------------------------------------------------------------------- NBONDS: found 608749 intra-atom interactions NBONDS: found 608565 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-14038.641 E(kin)=1900.136 temperature=108.063 | | Etotal =-15938.777 grad(E)=12.483 E(BOND)=681.769 E(ANGL)=623.742 | | E(DIHE)=777.403 E(IMPR)=1149.180 E(VDW )=651.584 E(ELEC)=-20341.962 | | E(HARM)=501.035 E(CDIH)=0.166 E(NOE )=3.497 E(SANI)=14.809 | ------------------------------------------------------------------------------- NBONDS: found 608616 intra-atom interactions NBONDS: found 608460 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-14037.134 E(kin)=1751.951 temperature=99.635 | | Etotal =-15789.086 grad(E)=14.147 E(BOND)=783.998 E(ANGL)=667.797 | | E(DIHE)=789.375 E(IMPR)=1158.859 E(VDW )=670.882 E(ELEC)=-20400.829 | | E(HARM)=524.934 E(CDIH)=0.150 E(NOE )=1.419 E(SANI)=14.330 | ------------------------------------------------------------------------------- NBONDS: found 608467 intra-atom interactions NBONDS: found 608313 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-14094.797 E(kin)=1729.366 temperature=98.351 | | Etotal =-15824.163 grad(E)=14.082 E(BOND)=793.571 E(ANGL)=668.070 | | E(DIHE)=790.603 E(IMPR)=1175.869 E(VDW )=695.375 E(ELEC)=-20477.801 | | E(HARM)=512.792 E(CDIH)=0.082 E(NOE )=1.953 E(SANI)=15.322 | ------------------------------------------------------------------------------- NBONDS: found 608298 intra-atom interactions NBONDS: found 608398 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-14119.184 E(kin)=1845.570 temperature=104.959 | | Etotal =-15964.755 grad(E)=13.911 E(BOND)=698.782 E(ANGL)=666.901 | | E(DIHE)=788.603 E(IMPR)=1171.689 E(VDW )=664.358 E(ELEC)=-20478.397 | | E(HARM)=508.889 E(CDIH)=0.126 E(NOE )=1.268 E(SANI)=13.027 | ------------------------------------------------------------------------------- NBONDS: found 608329 intra-atom interactions NBONDS: found 608582 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-14158.518 E(kin)=1783.605 temperature=101.435 | | Etotal =-15942.123 grad(E)=13.445 E(BOND)=706.195 E(ANGL)=640.044 | | E(DIHE)=792.210 E(IMPR)=1159.347 E(VDW )=684.105 E(ELEC)=-20462.299 | | E(HARM)=523.005 E(CDIH)=0.254 E(NOE )=0.889 E(SANI)=14.128 | ------------------------------------------------------------------------------- NBONDS: found 608610 intra-atom interactions NBONDS: found 608830 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-14170.527 E(kin)=1742.039 temperature=99.071 | | Etotal =-15912.567 grad(E)=13.853 E(BOND)=734.159 E(ANGL)=642.609 | | E(DIHE)=788.425 E(IMPR)=1159.772 E(VDW )=661.403 E(ELEC)=-20426.574 | | E(HARM)=511.364 E(CDIH)=0.661 E(NOE )=1.615 E(SANI)=13.998 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04413 0.66028 0.69409 velocity [A/ps] : -0.01714 0.01464 0.01051 ang. mom. [amu A/ps] : 162761.02553 -47012.65462 168139.18134 kin. ener. [Kcal/mol] : 0.43607 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 $CRITICAL set to 0.990715 (real) CNSsolve> if ($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: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 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 = $kharm) (not name h* ) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04413 0.66028 0.69409 velocity [A/ps] : 0.00743 0.02141 0.01589 ang. mom. [amu A/ps] : 38530.09786 180152.03438 306246.19033 kin. ener. [Kcal/mol] : 0.54013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04413 0.66028 0.69409 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)=-12870.738 E(kin)=3553.193 temperature=202.074 | | Etotal =-16423.931 grad(E)=13.601 E(BOND)=734.159 E(ANGL)=642.609 | | E(DIHE)=788.425 E(IMPR)=1159.772 E(VDW )=661.403 E(ELEC)=-20426.574 | | E(HARM)=0.000 E(CDIH)=0.661 E(NOE )=1.615 E(SANI)=13.998 | ------------------------------------------------------------------------------- NBONDS: found 608896 intra-atom interactions NBONDS: found 609006 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10823.739 E(kin)=3348.369 temperature=190.425 | | Etotal =-14172.108 grad(E)=23.141 E(BOND)=1237.717 E(ANGL)=1131.518 | | E(DIHE)=781.252 E(IMPR)=1187.512 E(VDW )=613.353 E(ELEC)=-20159.924 | | E(HARM)=1018.983 E(CDIH)=0.616 E(NOE )=2.287 E(SANI)=14.578 | ------------------------------------------------------------------------------- NBONDS: found 609344 intra-atom interactions NBONDS: found 609533 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10695.336 E(kin)=3600.257 temperature=204.750 | | Etotal =-14295.593 grad(E)=22.272 E(BOND)=1340.233 E(ANGL)=1093.620 | | E(DIHE)=778.720 E(IMPR)=1200.131 E(VDW )=756.849 E(ELEC)=-20387.011 | | E(HARM)=903.833 E(CDIH)=1.366 E(NOE )=1.833 E(SANI)=14.835 | ------------------------------------------------------------------------------- NBONDS: found 609507 intra-atom interactions NBONDS: found 609208 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10665.613 E(kin)=3675.400 temperature=209.024 | | Etotal =-14341.013 grad(E)=21.057 E(BOND)=1233.378 E(ANGL)=1013.937 | | E(DIHE)=780.903 E(IMPR)=1190.454 E(VDW )=682.453 E(ELEC)=-20162.824 | | E(HARM)=899.826 E(CDIH)=0.412 E(NOE )=2.370 E(SANI)=18.078 | ------------------------------------------------------------------------------- NBONDS: found 608697 intra-atom interactions NBONDS: found 608999 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10720.538 E(kin)=3520.022 temperature=200.187 | | Etotal =-14240.560 grad(E)=22.554 E(BOND)=1298.966 E(ANGL)=1093.658 | | E(DIHE)=787.615 E(IMPR)=1173.946 E(VDW )=744.245 E(ELEC)=-20255.993 | | E(HARM)=897.487 E(CDIH)=0.625 E(NOE )=2.808 E(SANI)=16.082 | ------------------------------------------------------------------------------- NBONDS: found 609294 intra-atom interactions NBONDS: found 609476 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10673.107 E(kin)=3503.415 temperature=199.243 | | Etotal =-14176.522 grad(E)=22.501 E(BOND)=1279.534 E(ANGL)=1110.902 | | E(DIHE)=784.782 E(IMPR)=1176.940 E(VDW )=713.659 E(ELEC)=-20188.256 | | E(HARM)=928.066 E(CDIH)=0.390 E(NOE )=2.413 E(SANI)=15.048 | ------------------------------------------------------------------------------- NBONDS: found 609364 intra-atom interactions NBONDS: found 609012 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10718.030 E(kin)=3566.569 temperature=202.834 | | Etotal =-14284.599 grad(E)=22.184 E(BOND)=1194.213 E(ANGL)=1079.183 | | E(DIHE)=787.005 E(IMPR)=1175.948 E(VDW )=746.012 E(ELEC)=-20247.065 | | E(HARM)=962.119 E(CDIH)=0.704 E(NOE )=3.258 E(SANI)=14.024 | ------------------------------------------------------------------------------- NBONDS: found 608858 intra-atom interactions NBONDS: found 608875 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10751.538 E(kin)=3571.308 temperature=203.104 | | Etotal =-14322.846 grad(E)=22.099 E(BOND)=1242.833 E(ANGL)=1050.935 | | E(DIHE)=784.774 E(IMPR)=1185.603 E(VDW )=683.212 E(ELEC)=-20218.178 | | E(HARM)=928.495 E(CDIH)=0.013 E(NOE )=0.979 E(SANI)=18.488 | ------------------------------------------------------------------------------- NBONDS: found 608959 intra-atom interactions NBONDS: found 609018 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10794.925 E(kin)=3663.525 temperature=208.348 | | Etotal =-14458.450 grad(E)=21.371 E(BOND)=1227.430 E(ANGL)=1011.015 | | E(DIHE)=781.626 E(IMPR)=1185.770 E(VDW )=760.732 E(ELEC)=-20312.118 | | E(HARM)=866.080 E(CDIH)=0.320 E(NOE )=2.787 E(SANI)=17.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04513 0.66192 0.69494 velocity [A/ps] : -0.02996 0.02716 0.00151 ang. mom. [amu A/ps] : -99454.17780-180606.73272-210694.30805 kin. ener. [Kcal/mol] : 1.15430 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 $CRITICAL set to 1.04174 (real) CNSsolve> if ($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: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 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 = $kharm) (not name h* ) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04513 0.66192 0.69494 velocity [A/ps] : -0.00407 0.01065 0.01518 ang. mom. [amu A/ps] : 90785.21050 -47874.56847 418268.77662 kin. ener. [Kcal/mol] : 0.25417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04513 0.66192 0.69494 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)=-10062.034 E(kin)=5262.496 temperature=299.283 | | Etotal =-15324.530 grad(E)=20.956 E(BOND)=1227.430 E(ANGL)=1011.015 | | E(DIHE)=781.626 E(IMPR)=1185.770 E(VDW )=760.732 E(ELEC)=-20312.118 | | E(HARM)=0.000 E(CDIH)=0.320 E(NOE )=2.787 E(SANI)=17.909 | ------------------------------------------------------------------------------- NBONDS: found 609074 intra-atom interactions NBONDS: found 609281 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7427.179 E(kin)=5079.137 temperature=288.856 | | Etotal =-12506.317 grad(E)=29.015 E(BOND)=1758.778 E(ANGL)=1593.043 | | E(DIHE)=788.580 E(IMPR)=1204.734 E(VDW )=640.907 E(ELEC)=-19954.764 | | E(HARM)=1437.417 E(CDIH)=0.434 E(NOE )=3.694 E(SANI)=20.859 | ------------------------------------------------------------------------------- NBONDS: found 609781 intra-atom interactions NBONDS: found 610004 intra-atom interactions NBONDS: found 609755 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-7229.796 E(kin)=5370.318 temperature=305.415 | | Etotal =-12600.114 grad(E)=28.322 E(BOND)=1910.801 E(ANGL)=1499.329 | | E(DIHE)=780.783 E(IMPR)=1195.545 E(VDW )=811.497 E(ELEC)=-20094.953 | | E(HARM)=1280.509 E(CDIH)=0.959 E(NOE )=1.753 E(SANI)=13.661 | ------------------------------------------------------------------------------- NBONDS: found 609738 intra-atom interactions NBONDS: found 609576 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7223.999 E(kin)=5389.120 temperature=306.485 | | Etotal =-12613.119 grad(E)=27.747 E(BOND)=1794.757 E(ANGL)=1465.741 | | E(DIHE)=789.467 E(IMPR)=1183.680 E(VDW )=737.687 E(ELEC)=-19888.145 | | E(HARM)=1280.066 E(CDIH)=1.799 E(NOE )=4.310 E(SANI)=17.520 | ------------------------------------------------------------------------------- NBONDS: found 609435 intra-atom interactions NBONDS: found 609285 intra-atom interactions NBONDS: found 609598 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-7208.514 E(kin)=5317.560 temperature=302.415 | | Etotal =-12526.074 grad(E)=28.610 E(BOND)=1838.028 E(ANGL)=1532.921 | | E(DIHE)=788.932 E(IMPR)=1187.063 E(VDW )=771.759 E(ELEC)=-19917.823 | | E(HARM)=1248.564 E(CDIH)=0.913 E(NOE )=4.274 E(SANI)=19.296 | ------------------------------------------------------------------------------- NBONDS: found 609874 intra-atom interactions NBONDS: found 609716 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7260.886 E(kin)=5309.152 temperature=301.937 | | Etotal =-12570.037 grad(E)=28.472 E(BOND)=1863.803 E(ANGL)=1475.528 | | E(DIHE)=788.629 E(IMPR)=1197.645 E(VDW )=762.083 E(ELEC)=-19972.552 | | E(HARM)=1291.323 E(CDIH)=0.890 E(NOE )=3.041 E(SANI)=19.571 | ------------------------------------------------------------------------------- NBONDS: found 609686 intra-atom interactions NBONDS: found 609562 intra-atom interactions NBONDS: found 609469 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7228.985 E(kin)=5362.741 temperature=304.984 | | Etotal =-12591.726 grad(E)=28.139 E(BOND)=1828.542 E(ANGL)=1493.903 | | E(DIHE)=787.278 E(IMPR)=1218.023 E(VDW )=743.151 E(ELEC)=-19984.461 | | E(HARM)=1296.454 E(CDIH)=2.074 E(NOE )=3.988 E(SANI)=19.322 | ------------------------------------------------------------------------------- NBONDS: found 609334 intra-atom interactions NBONDS: found 609510 intra-atom interactions NBONDS: found 609592 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7256.362 E(kin)=5261.925 temperature=299.251 | | Etotal =-12518.287 grad(E)=28.745 E(BOND)=1881.221 E(ANGL)=1512.712 | | E(DIHE)=792.744 E(IMPR)=1192.777 E(VDW )=780.624 E(ELEC)=-20003.736 | | E(HARM)=1300.603 E(CDIH)=1.613 E(NOE )=3.641 E(SANI)=19.514 | ------------------------------------------------------------------------------- NBONDS: found 609783 intra-atom interactions NBONDS: found 609855 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7316.988 E(kin)=5424.119 temperature=308.475 | | Etotal =-12741.107 grad(E)=27.617 E(BOND)=1842.191 E(ANGL)=1447.022 | | E(DIHE)=792.197 E(IMPR)=1192.300 E(VDW )=814.267 E(ELEC)=-20092.813 | | E(HARM)=1237.707 E(CDIH)=1.855 E(NOE )=4.544 E(SANI)=19.623 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04545 0.66140 0.69721 velocity [A/ps] : 0.00099 -0.01507 -0.01593 ang. mom. [amu A/ps] : 160697.04367 433246.00916 40046.96062 kin. ener. [Kcal/mol] : 0.33971 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 $CRITICAL set to 1.02825 (real) CNSsolve> if ($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: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 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 = $kharm) (not name h* ) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04545 0.66140 0.69721 velocity [A/ps] : -0.01805 0.05533 -0.04741 ang. mom. [amu A/ps] : 40608.87193 283181.64516 63975.72793 kin. ener. [Kcal/mol] : 3.97206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04545 0.66140 0.69721 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)=-6885.316 E(kin)=7093.499 temperature=403.414 | | Etotal =-13978.814 grad(E)=27.161 E(BOND)=1842.191 E(ANGL)=1447.022 | | E(DIHE)=792.197 E(IMPR)=1192.300 E(VDW )=814.267 E(ELEC)=-20092.813 | | E(HARM)=0.000 E(CDIH)=1.855 E(NOE )=4.544 E(SANI)=19.623 | ------------------------------------------------------------------------------- NBONDS: found 609884 intra-atom interactions NBONDS: found 609860 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3930.208 E(kin)=6783.005 temperature=385.756 | | Etotal =-10713.212 grad(E)=34.382 E(BOND)=2348.741 E(ANGL)=2018.619 | | E(DIHE)=794.602 E(IMPR)=1217.777 E(VDW )=652.428 E(ELEC)=-19619.665 | | E(HARM)=1845.524 E(CDIH)=0.248 E(NOE )=4.827 E(SANI)=23.688 | ------------------------------------------------------------------------------- NBONDS: found 610090 intra-atom interactions NBONDS: found 610268 intra-atom interactions NBONDS: found 610293 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3690.678 E(kin)=7187.977 temperature=408.787 | | Etotal =-10878.655 grad(E)=33.069 E(BOND)=2498.030 E(ANGL)=1872.137 | | E(DIHE)=787.066 E(IMPR)=1219.588 E(VDW )=875.915 E(ELEC)=-19779.610 | | E(HARM)=1626.672 E(CDIH)=0.960 E(NOE )=2.936 E(SANI)=17.651 | ------------------------------------------------------------------------------- NBONDS: found 610020 intra-atom interactions NBONDS: found 609723 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3733.609 E(kin)=7138.713 temperature=405.986 | | Etotal =-10872.322 grad(E)=33.502 E(BOND)=2441.812 E(ANGL)=1904.858 | | E(DIHE)=806.968 E(IMPR)=1216.889 E(VDW )=781.478 E(ELEC)=-19618.538 | | E(HARM)=1565.891 E(CDIH)=6.312 E(NOE )=2.518 E(SANI)=19.490 | ------------------------------------------------------------------------------- NBONDS: found 609630 intra-atom interactions NBONDS: found 609795 intra-atom interactions NBONDS: found 609938 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3730.180 E(kin)=7046.168 temperature=400.723 | | Etotal =-10776.349 grad(E)=34.055 E(BOND)=2450.665 E(ANGL)=1969.577 | | E(DIHE)=804.018 E(IMPR)=1200.764 E(VDW )=776.641 E(ELEC)=-19626.412 | | E(HARM)=1616.909 E(CDIH)=0.981 E(NOE )=6.960 E(SANI)=23.548 | ------------------------------------------------------------------------------- NBONDS: found 610026 intra-atom interactions NBONDS: found 610073 intra-atom interactions NBONDS: found 610195 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3764.924 E(kin)=7154.571 temperature=406.888 | | Etotal =-10919.496 grad(E)=33.635 E(BOND)=2487.336 E(ANGL)=1901.534 | | E(DIHE)=786.039 E(IMPR)=1187.724 E(VDW )=866.042 E(ELEC)=-19788.043 | | E(HARM)=1603.799 E(CDIH)=2.263 E(NOE )=7.569 E(SANI)=26.241 | ------------------------------------------------------------------------------- NBONDS: found 610215 intra-atom interactions NBONDS: found 609794 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3816.980 E(kin)=7059.339 temperature=401.472 | | Etotal =-10876.319 grad(E)=33.524 E(BOND)=2467.946 E(ANGL)=1928.757 | | E(DIHE)=798.194 E(IMPR)=1202.377 E(VDW )=775.766 E(ELEC)=-19710.261 | | E(HARM)=1634.336 E(CDIH)=1.554 E(NOE )=6.933 E(SANI)=18.079 | ------------------------------------------------------------------------------- NBONDS: found 609465 intra-atom interactions NBONDS: found 609880 intra-atom interactions NBONDS: found 610013 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3823.990 E(kin)=7060.136 temperature=401.517 | | Etotal =-10884.126 grad(E)=34.039 E(BOND)=2460.069 E(ANGL)=1983.558 | | E(DIHE)=795.997 E(IMPR)=1199.139 E(VDW )=793.015 E(ELEC)=-19768.917 | | E(HARM)=1629.911 E(CDIH)=0.268 E(NOE )=3.268 E(SANI)=19.566 | ------------------------------------------------------------------------------- NBONDS: found 610131 intra-atom interactions NBONDS: found 610070 intra-atom interactions NBONDS: found 610255 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3763.463 E(kin)=7077.909 temperature=402.528 | | Etotal =-10841.372 grad(E)=33.363 E(BOND)=2460.151 E(ANGL)=1854.288 | | E(DIHE)=808.271 E(IMPR)=1202.469 E(VDW )=839.782 E(ELEC)=-19676.028 | | E(HARM)=1639.194 E(CDIH)=1.513 E(NOE )=4.800 E(SANI)=24.187 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04520 0.66484 0.69754 velocity [A/ps] : 0.01617 0.00662 -0.02542 ang. mom. [amu A/ps] : 288800.20293 -44962.39890 357833.96572 kin. ener. [Kcal/mol] : 0.67079 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 $CRITICAL set to 1.00632 (real) CNSsolve> if ($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: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 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 = $kharm) (not name h* ) SELRPN: 2335 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04520 0.66484 0.69754 velocity [A/ps] : 0.02004 -0.01501 -0.03260 ang. mom. [amu A/ps] : 362834.79354-493887.46577 -4654.14987 kin. ener. [Kcal/mol] : 1.19110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04520 0.66484 0.69754 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)=-3665.874 E(kin)=8814.692 temperature=501.300 | | Etotal =-12480.566 grad(E)=32.810 E(BOND)=2460.151 E(ANGL)=1854.288 | | E(DIHE)=808.271 E(IMPR)=1202.469 E(VDW )=839.782 E(ELEC)=-19676.028 | | E(HARM)=0.000 E(CDIH)=1.513 E(NOE )=4.800 E(SANI)=24.187 | ------------------------------------------------------------------------------- NBONDS: found 610248 intra-atom interactions NBONDS: found 610818 intra-atom interactions NBONDS: found 611165 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-382.996 E(kin)=8517.940 temperature=484.424 | | Etotal =-8900.936 grad(E)=38.803 E(BOND)=2849.631 E(ANGL)=2473.885 | | E(DIHE)=802.604 E(IMPR)=1222.199 E(VDW )=633.816 E(ELEC)=-19164.953 | | E(HARM)=2246.912 E(CDIH)=3.622 E(NOE )=5.038 E(SANI)=26.309 | ------------------------------------------------------------------------------- NBONDS: found 611433 intra-atom interactions NBONDS: found 611692 intra-atom interactions NBONDS: found 611506 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-186.664 E(kin)=8917.861 temperature=507.168 | | Etotal =-9104.525 grad(E)=37.234 E(BOND)=3073.474 E(ANGL)=2335.971 | | E(DIHE)=795.109 E(IMPR)=1209.031 E(VDW )=762.744 E(ELEC)=-19275.102 | | E(HARM)=1969.330 E(CDIH)=1.210 E(NOE )=5.862 E(SANI)=17.845 | ------------------------------------------------------------------------------- NBONDS: found 611284 intra-atom interactions NBONDS: found 611036 intra-atom interactions NBONDS: found 610891 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-225.998 E(kin)=8830.269 temperature=502.186 | | Etotal =-9056.267 grad(E)=37.777 E(BOND)=3041.059 E(ANGL)=2398.149 | | E(DIHE)=817.716 E(IMPR)=1198.158 E(VDW )=833.754 E(ELEC)=-19297.455 | | E(HARM)=1914.332 E(CDIH)=4.181 E(NOE )=8.804 E(SANI)=25.034 | ------------------------------------------------------------------------------- NBONDS: found 610678 intra-atom interactions NBONDS: found 610402 intra-atom interactions NBONDS: found 610057 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-201.860 E(kin)=8953.070 temperature=509.170 | | Etotal =-9154.930 grad(E)=38.057 E(BOND)=3037.942 E(ANGL)=2356.299 | | E(DIHE)=805.799 E(IMPR)=1206.225 E(VDW )=762.996 E(ELEC)=-19298.706 | | E(HARM)=1945.434 E(CDIH)=0.835 E(NOE )=2.620 E(SANI)=25.626 | ------------------------------------------------------------------------------- NBONDS: found 610010 intra-atom interactions NBONDS: found 610387 intra-atom interactions NBONDS: found 610738 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-114.464 E(kin)=8775.642 temperature=499.079 | | Etotal =-8890.105 grad(E)=38.389 E(BOND)=3157.126 E(ANGL)=2325.296 | | E(DIHE)=804.113 E(IMPR)=1217.988 E(VDW )=790.680 E(ELEC)=-19221.772 | | E(HARM)=2005.845 E(CDIH)=0.624 E(NOE )=4.664 E(SANI)=25.331 | ------------------------------------------------------------------------------- NBONDS: found 610901 intra-atom interactions NBONDS: found 610725 intra-atom interactions NBONDS: found 610771 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-208.172 E(kin)=8864.490 temperature=504.132 | | Etotal =-9072.662 grad(E)=38.022 E(BOND)=3089.054 E(ANGL)=2294.947 | | E(DIHE)=807.529 E(IMPR)=1217.911 E(VDW )=780.900 E(ELEC)=-19300.353 | | E(HARM)=2000.934 E(CDIH)=2.027 E(NOE )=7.932 E(SANI)=26.458 | ------------------------------------------------------------------------------- NBONDS: found 610660 intra-atom interactions NBONDS: found 610939 intra-atom interactions NBONDS: found 611154 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-195.623 E(kin)=8796.027 temperature=500.239 | | Etotal =-8991.650 grad(E)=38.710 E(BOND)=3110.233 E(ANGL)=2395.375 | | E(DIHE)=810.516 E(IMPR)=1216.274 E(VDW )=763.907 E(ELEC)=-19319.780 | | E(HARM)=1995.018 E(CDIH)=3.987 E(NOE )=5.129 E(SANI)=27.690 | ------------------------------------------------------------------------------- NBONDS: found 610910 intra-atom interactions NBONDS: found 610899 intra-atom interactions NBONDS: found 610666 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-207.873 E(kin)=8940.646 temperature=508.463 | | Etotal =-9148.519 grad(E)=38.010 E(BOND)=3086.715 E(ANGL)=2319.195 | | E(DIHE)=804.743 E(IMPR)=1211.070 E(VDW )=843.137 E(ELEC)=-19380.144 | | E(HARM)=1940.108 E(CDIH)=3.202 E(NOE )=6.506 E(SANI)=16.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.04139 -0.00031 -0.05598 ang. mom. [amu A/ps] : -10444.68526 44430.75340 -83201.32158 kin. ener. [Kcal/mol] : 3.41737 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 $CRITICAL set to 1.01693 (real) CNSsolve> if ($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: 5899 atoms have been selected out of 5899 CNSsolve> do (refy=y) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (refz=z) (all) SELRPN: 5899 atoms have been selected out of 5899 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.02124 -0.00723 -0.05812 ang. mom. [amu A/ps] : 173732.78843 190578.96360 157820.66507 kin. ener. [Kcal/mol] : 2.73573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 10669 exclusions and 5857 interactions(1-4) NBONDS: found 610710 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1425.251 E(kin)=8858.634 temperature=503.799 | | Etotal =-10283.885 grad(E)=37.562 E(BOND)=3086.715 E(ANGL)=2319.195 | | E(DIHE)=1609.485 E(IMPR)=1211.070 E(VDW )=843.137 E(ELEC)=-19380.144 | | E(HARM)=0.000 E(CDIH)=3.202 E(NOE )=6.506 E(SANI)=16.948 | ------------------------------------------------------------------------------- NBONDS: found 611039 intra-atom interactions NBONDS: found 611468 intra-atom interactions NBONDS: found 612106 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1273.959 E(kin)=8961.943 temperature=509.674 | | Etotal =-10235.902 grad(E)=37.031 E(BOND)=2875.356 E(ANGL)=2468.248 | | E(DIHE)=1544.133 E(IMPR)=1232.054 E(VDW )=768.465 E(ELEC)=-19154.689 | | E(HARM)=0.000 E(CDIH)=1.494 E(NOE )=6.746 E(SANI)=22.291 | ------------------------------------------------------------------------------- NBONDS: found 613008 intra-atom interactions NBONDS: found 614091 intra-atom interactions NBONDS: found 615112 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1594.311 E(kin)=8866.827 temperature=504.265 | | Etotal =-10461.138 grad(E)=35.843 E(BOND)=2972.410 E(ANGL)=2271.853 | | E(DIHE)=1517.884 E(IMPR)=1233.198 E(VDW )=589.958 E(ELEC)=-19091.117 | | E(HARM)=0.000 E(CDIH)=6.229 E(NOE )=15.242 E(SANI)=23.205 | ------------------------------------------------------------------------------- NBONDS: found 616209 intra-atom interactions NBONDS: found 617422 intra-atom interactions NBONDS: found 618525 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1797.218 E(kin)=8635.737 temperature=491.123 | | Etotal =-10432.955 grad(E)=37.147 E(BOND)=3002.057 E(ANGL)=2392.793 | | E(DIHE)=1489.440 E(IMPR)=1255.208 E(VDW )=588.125 E(ELEC)=-19210.298 | | E(HARM)=0.000 E(CDIH)=8.797 E(NOE )=17.128 E(SANI)=23.797 | ------------------------------------------------------------------------------- NBONDS: found 619650 intra-atom interactions NBONDS: found 620836 intra-atom interactions NBONDS: found 622474 intra-atom interactions NBONDS: found 623967 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-2112.211 E(kin)=8815.988 temperature=501.374 | | Etotal =-10928.199 grad(E)=36.237 E(BOND)=2938.412 E(ANGL)=2397.370 | | E(DIHE)=1492.051 E(IMPR)=1257.269 E(VDW )=660.727 E(ELEC)=-19722.613 | | E(HARM)=0.000 E(CDIH)=3.755 E(NOE )=20.247 E(SANI)=24.583 | ------------------------------------------------------------------------------- NBONDS: found 625239 intra-atom interactions NBONDS: found 626890 intra-atom interactions NBONDS: found 628644 intra-atom interactions NBONDS: found 630186 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2423.255 E(kin)=8777.149 temperature=499.165 | | Etotal =-11200.404 grad(E)=35.292 E(BOND)=2774.325 E(ANGL)=2483.767 | | E(DIHE)=1515.775 E(IMPR)=1269.614 E(VDW )=660.504 E(ELEC)=-19957.752 | | E(HARM)=0.000 E(CDIH)=3.467 E(NOE )=20.300 E(SANI)=29.596 | ------------------------------------------------------------------------------- NBONDS: found 632101 intra-atom interactions NBONDS: found 634058 intra-atom interactions NBONDS: found 636509 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2501.434 E(kin)=8718.910 temperature=495.853 | | Etotal =-11220.345 grad(E)=36.013 E(BOND)=2885.657 E(ANGL)=2427.344 | | E(DIHE)=1512.044 E(IMPR)=1264.268 E(VDW )=560.096 E(ELEC)=-19915.803 | | E(HARM)=0.000 E(CDIH)=7.324 E(NOE )=19.741 E(SANI)=18.984 | ------------------------------------------------------------------------------- NBONDS: found 638981 intra-atom interactions NBONDS: found 640890 intra-atom interactions NBONDS: found 642857 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2654.036 E(kin)=8793.184 temperature=500.077 | | Etotal =-11447.220 grad(E)=35.677 E(BOND)=2755.200 E(ANGL)=2362.520 | | E(DIHE)=1482.387 E(IMPR)=1266.747 E(VDW )=618.063 E(ELEC)=-19977.052 | | E(HARM)=0.000 E(CDIH)=5.050 E(NOE )=17.102 E(SANI)=22.763 | ------------------------------------------------------------------------------- NBONDS: found 645620 intra-atom interactions NBONDS: found 648132 intra-atom interactions NBONDS: found 650703 intra-atom interactions NBONDS: found 652978 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2869.160 E(kin)=8817.681 temperature=501.470 | | Etotal =-11686.841 grad(E)=35.291 E(BOND)=2775.611 E(ANGL)=2348.557 | | E(DIHE)=1473.110 E(IMPR)=1257.685 E(VDW )=536.359 E(ELEC)=-20130.053 | | E(HARM)=0.000 E(CDIH)=7.534 E(NOE )=20.666 E(SANI)=23.689 | ------------------------------------------------------------------------------- NBONDS: found 655865 intra-atom interactions NBONDS: found 658350 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2915.415 E(kin)=8793.430 temperature=500.091 | | Etotal =-11708.845 grad(E)=35.637 E(BOND)=2849.022 E(ANGL)=2413.684 | | E(DIHE)=1492.954 E(IMPR)=1252.298 E(VDW )=607.083 E(ELEC)=-20371.180 | | E(HARM)=0.000 E(CDIH)=7.379 E(NOE )=16.043 E(SANI)=23.872 | ------------------------------------------------------------------------------- NBONDS: found 661444 intra-atom interactions NBONDS: found 664091 intra-atom interactions NBONDS: found 666879 intra-atom interactions NBONDS: found 669473 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3093.030 E(kin)=8830.066 temperature=502.175 | | Etotal =-11923.096 grad(E)=34.953 E(BOND)=2723.138 E(ANGL)=2406.783 | | E(DIHE)=1479.737 E(IMPR)=1257.784 E(VDW )=658.561 E(ELEC)=-20503.619 | | E(HARM)=0.000 E(CDIH)=6.094 E(NOE )=20.257 E(SANI)=28.171 | ------------------------------------------------------------------------------- NBONDS: found 672026 intra-atom interactions NBONDS: found 674650 intra-atom interactions NBONDS: found 677397 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3248.239 E(kin)=8814.342 temperature=501.280 | | Etotal =-12062.581 grad(E)=35.009 E(BOND)=2679.866 E(ANGL)=2363.261 | | E(DIHE)=1482.932 E(IMPR)=1263.914 E(VDW )=476.215 E(ELEC)=-20400.907 | | E(HARM)=0.000 E(CDIH)=7.342 E(NOE )=39.154 E(SANI)=25.643 | ------------------------------------------------------------------------------- NBONDS: found 679740 intra-atom interactions NBONDS: found 682551 intra-atom interactions NBONDS: found 685248 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3400.420 E(kin)=8858.831 temperature=503.810 | | Etotal =-12259.251 grad(E)=34.753 E(BOND)=2598.368 E(ANGL)=2329.206 | | E(DIHE)=1473.566 E(IMPR)=1255.962 E(VDW )=629.795 E(ELEC)=-20605.257 | | E(HARM)=0.000 E(CDIH)=4.564 E(NOE )=30.763 E(SANI)=23.783 | ------------------------------------------------------------------------------- NBONDS: found 687897 intra-atom interactions NBONDS: found 690668 intra-atom interactions NBONDS: found 693488 intra-atom interactions NBONDS: found 696638 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3478.566 E(kin)=8836.511 temperature=502.541 | | Etotal =-12315.077 grad(E)=34.608 E(BOND)=2564.757 E(ANGL)=2291.359 | | E(DIHE)=1467.763 E(IMPR)=1287.148 E(VDW )=523.712 E(ELEC)=-20505.864 | | E(HARM)=0.000 E(CDIH)=8.708 E(NOE )=17.500 E(SANI)=29.841 | ------------------------------------------------------------------------------- NBONDS: found 699146 intra-atom interactions NBONDS: found 701846 intra-atom interactions NBONDS: found 704300 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3495.779 E(kin)=8826.964 temperature=501.998 | | Etotal =-12322.743 grad(E)=34.916 E(BOND)=2652.628 E(ANGL)=2357.147 | | E(DIHE)=1450.848 E(IMPR)=1275.688 E(VDW )=545.975 E(ELEC)=-20651.934 | | E(HARM)=0.000 E(CDIH)=7.577 E(NOE )=13.473 E(SANI)=25.855 | ------------------------------------------------------------------------------- NBONDS: found 707295 intra-atom interactions NBONDS: found 710438 intra-atom interactions NBONDS: found 713234 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3567.051 E(kin)=8811.329 temperature=501.109 | | Etotal =-12378.380 grad(E)=34.404 E(BOND)=2664.597 E(ANGL)=2295.238 | | E(DIHE)=1470.283 E(IMPR)=1263.361 E(VDW )=567.524 E(ELEC)=-20692.883 | | E(HARM)=0.000 E(CDIH)=8.670 E(NOE )=22.832 E(SANI)=21.998 | ------------------------------------------------------------------------------- NBONDS: found 715755 intra-atom interactions NBONDS: found 717793 intra-atom interactions NBONDS: found 720561 intra-atom interactions NBONDS: found 723141 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3652.796 E(kin)=8732.545 temperature=496.628 | | Etotal =-12385.341 grad(E)=34.838 E(BOND)=2619.711 E(ANGL)=2384.096 | | E(DIHE)=1482.042 E(IMPR)=1264.444 E(VDW )=515.175 E(ELEC)=-20716.433 | | E(HARM)=0.000 E(CDIH)=11.382 E(NOE )=29.130 E(SANI)=25.113 | ------------------------------------------------------------------------------- NBONDS: found 725866 intra-atom interactions NBONDS: found 728678 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3623.868 E(kin)=8892.020 temperature=505.698 | | Etotal =-12515.889 grad(E)=34.547 E(BOND)=2649.924 E(ANGL)=2316.636 | | E(DIHE)=1476.965 E(IMPR)=1263.867 E(VDW )=563.574 E(ELEC)=-20839.941 | | E(HARM)=0.000 E(CDIH)=5.373 E(NOE )=26.490 E(SANI)=21.224 | ------------------------------------------------------------------------------- NBONDS: found 731612 intra-atom interactions NBONDS: found 734259 intra-atom interactions NBONDS: found 736650 intra-atom interactions NBONDS: found 738673 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3811.299 E(kin)=8850.534 temperature=503.339 | | Etotal =-12661.833 grad(E)=34.364 E(BOND)=2636.831 E(ANGL)=2291.209 | | E(DIHE)=1459.450 E(IMPR)=1284.021 E(VDW )=524.354 E(ELEC)=-20904.585 | | E(HARM)=0.000 E(CDIH)=7.118 E(NOE )=17.825 E(SANI)=21.943 | ------------------------------------------------------------------------------- NBONDS: found 740650 intra-atom interactions NBONDS: found 742677 intra-atom interactions NBONDS: found 744829 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3836.257 E(kin)=8829.405 temperature=502.137 | | Etotal =-12665.662 grad(E)=34.281 E(BOND)=2602.424 E(ANGL)=2269.311 | | E(DIHE)=1432.039 E(IMPR)=1285.742 E(VDW )=566.914 E(ELEC)=-20872.622 | | E(HARM)=0.000 E(CDIH)=6.395 E(NOE )=22.094 E(SANI)=22.040 | ------------------------------------------------------------------------------- NBONDS: found 746964 intra-atom interactions NBONDS: found 748881 intra-atom interactions NBONDS: found 751036 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3816.854 E(kin)=8883.846 temperature=505.233 | | Etotal =-12700.700 grad(E)=34.449 E(BOND)=2634.164 E(ANGL)=2321.609 | | E(DIHE)=1455.700 E(IMPR)=1290.280 E(VDW )=458.213 E(ELEC)=-20905.141 | | E(HARM)=0.000 E(CDIH)=4.547 E(NOE )=15.172 E(SANI)=24.756 | ------------------------------------------------------------------------------- NBONDS: found 752421 intra-atom interactions NBONDS: found 754106 intra-atom interactions NBONDS: found 755848 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3859.220 E(kin)=8839.834 temperature=502.730 | | Etotal =-12699.054 grad(E)=34.572 E(BOND)=2639.970 E(ANGL)=2235.517 | | E(DIHE)=1442.944 E(IMPR)=1264.386 E(VDW )=432.072 E(ELEC)=-20768.742 | | E(HARM)=0.000 E(CDIH)=7.309 E(NOE )=22.549 E(SANI)=24.941 | ------------------------------------------------------------------------------- NBONDS: found 757635 intra-atom interactions NBONDS: found 758957 intra-atom interactions NBONDS: found 760481 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3921.730 E(kin)=8823.900 temperature=501.824 | | Etotal =-12745.629 grad(E)=34.309 E(BOND)=2589.003 E(ANGL)=2266.951 | | E(DIHE)=1441.840 E(IMPR)=1282.128 E(VDW )=392.524 E(ELEC)=-20761.891 | | E(HARM)=0.000 E(CDIH)=4.069 E(NOE )=14.475 E(SANI)=25.271 | ------------------------------------------------------------------------------- NBONDS: found 761708 intra-atom interactions NBONDS: found 763057 intra-atom interactions NBONDS: found 764244 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-4006.316 E(kin)=8827.290 temperature=502.017 | | Etotal =-12833.606 grad(E)=34.320 E(BOND)=2672.437 E(ANGL)=2237.922 | | E(DIHE)=1447.720 E(IMPR)=1288.748 E(VDW )=490.658 E(ELEC)=-21014.880 | | E(HARM)=0.000 E(CDIH)=2.819 E(NOE )=18.446 E(SANI)=22.524 | ------------------------------------------------------------------------------- NBONDS: found 765300 intra-atom interactions NBONDS: found 766662 intra-atom interactions NBONDS: found 767837 intra-atom interactions NBONDS: found 768595 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3883.863 E(kin)=8842.063 temperature=502.857 | | Etotal =-12725.925 grad(E)=34.547 E(BOND)=2673.639 E(ANGL)=2307.575 | | E(DIHE)=1481.566 E(IMPR)=1277.186 E(VDW )=415.541 E(ELEC)=-20938.170 | | E(HARM)=0.000 E(CDIH)=7.640 E(NOE )=27.821 E(SANI)=21.277 | ------------------------------------------------------------------------------- NBONDS: found 769400 intra-atom interactions NBONDS: found 770172 intra-atom interactions NBONDS: found 771084 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3898.528 E(kin)=8792.421 temperature=500.034 | | Etotal =-12690.950 grad(E)=34.524 E(BOND)=2594.817 E(ANGL)=2271.951 | | E(DIHE)=1468.352 E(IMPR)=1285.583 E(VDW )=373.719 E(ELEC)=-20731.891 | | E(HARM)=0.000 E(CDIH)=6.268 E(NOE )=14.158 E(SANI)=26.093 | ------------------------------------------------------------------------------- NBONDS: found 771872 intra-atom interactions NBONDS: found 772707 intra-atom interactions NBONDS: found 773423 intra-atom interactions NBONDS: found 774247 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3935.978 E(kin)=8838.520 temperature=502.655 | | Etotal =-12774.498 grad(E)=34.340 E(BOND)=2556.776 E(ANGL)=2303.929 | | E(DIHE)=1481.146 E(IMPR)=1275.164 E(VDW )=264.796 E(ELEC)=-20706.735 | | E(HARM)=0.000 E(CDIH)=3.349 E(NOE )=21.570 E(SANI)=25.507 | ------------------------------------------------------------------------------- NBONDS: found 774753 intra-atom interactions NBONDS: found 775427 intra-atom interactions NBONDS: found 775928 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3982.328 E(kin)=8738.672 temperature=496.977 | | Etotal =-12721.000 grad(E)=34.851 E(BOND)=2611.503 E(ANGL)=2304.097 | | E(DIHE)=1445.674 E(IMPR)=1259.502 E(VDW )=310.610 E(ELEC)=-20693.619 | | E(HARM)=0.000 E(CDIH)=5.064 E(NOE )=17.935 E(SANI)=18.234 | ------------------------------------------------------------------------------- NBONDS: found 776424 intra-atom interactions NBONDS: found 776880 intra-atom interactions NBONDS: found 777309 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-4077.450 E(kin)=8796.563 temperature=500.269 | | Etotal =-12874.013 grad(E)=34.518 E(BOND)=2633.051 E(ANGL)=2309.438 | | E(DIHE)=1435.904 E(IMPR)=1248.049 E(VDW )=257.818 E(ELEC)=-20801.241 | | E(HARM)=0.000 E(CDIH)=6.144 E(NOE )=18.687 E(SANI)=18.138 | ------------------------------------------------------------------------------- NBONDS: found 777555 intra-atom interactions NBONDS: found 777998 intra-atom interactions NBONDS: found 778284 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3967.872 E(kin)=8758.679 temperature=498.115 | | Etotal =-12726.550 grad(E)=34.305 E(BOND)=2646.628 E(ANGL)=2359.713 | | E(DIHE)=1448.091 E(IMPR)=1264.385 E(VDW )=317.848 E(ELEC)=-20820.997 | | E(HARM)=0.000 E(CDIH)=9.653 E(NOE )=21.778 E(SANI)=26.352 | ------------------------------------------------------------------------------- NBONDS: found 778714 intra-atom interactions NBONDS: found 778957 intra-atom interactions NBONDS: found 779157 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4083.612 E(kin)=8817.057 temperature=501.435 | | Etotal =-12900.669 grad(E)=34.126 E(BOND)=2605.862 E(ANGL)=2289.148 | | E(DIHE)=1489.797 E(IMPR)=1270.823 E(VDW )=246.584 E(ELEC)=-20852.577 | | E(HARM)=0.000 E(CDIH)=8.546 E(NOE )=14.954 E(SANI)=26.194 | ------------------------------------------------------------------------------- NBONDS: found 779292 intra-atom interactions NBONDS: found 779313 intra-atom interactions NBONDS: found 779452 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4049.310 E(kin)=8859.374 temperature=503.841 | | Etotal =-12908.684 grad(E)=34.048 E(BOND)=2563.606 E(ANGL)=2200.180 | | E(DIHE)=1463.118 E(IMPR)=1272.208 E(VDW )=217.977 E(ELEC)=-20663.838 | | E(HARM)=0.000 E(CDIH)=3.498 E(NOE )=12.912 E(SANI)=21.655 | ------------------------------------------------------------------------------- NBONDS: found 779273 intra-atom interactions NBONDS: found 779020 intra-atom interactions NBONDS: found 778913 intra-atom interactions NBONDS: found 778920 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-4033.885 E(kin)=8759.615 temperature=498.168 | | Etotal =-12793.499 grad(E)=34.391 E(BOND)=2589.655 E(ANGL)=2264.864 | | E(DIHE)=1458.959 E(IMPR)=1288.055 E(VDW )=254.257 E(ELEC)=-20697.221 | | E(HARM)=0.000 E(CDIH)=4.947 E(NOE )=14.839 E(SANI)=28.146 | ------------------------------------------------------------------------------- NBONDS: found 778588 intra-atom interactions NBONDS: found 778088 intra-atom interactions NBONDS: found 777986 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-4176.552 E(kin)=8782.984 temperature=499.497 | | Etotal =-12959.536 grad(E)=34.283 E(BOND)=2577.611 E(ANGL)=2279.240 | | E(DIHE)=1434.756 E(IMPR)=1267.402 E(VDW )=245.529 E(ELEC)=-20815.385 | | E(HARM)=0.000 E(CDIH)=10.114 E(NOE )=19.640 E(SANI)=21.556 | ------------------------------------------------------------------------------- NBONDS: found 777887 intra-atom interactions NBONDS: found 777739 intra-atom interactions NBONDS: found 777867 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3991.936 E(kin)=8733.096 temperature=496.660 | | Etotal =-12725.032 grad(E)=34.401 E(BOND)=2623.670 E(ANGL)=2273.073 | | E(DIHE)=1437.468 E(IMPR)=1265.194 E(VDW )=308.485 E(ELEC)=-20680.806 | | E(HARM)=0.000 E(CDIH)=10.480 E(NOE )=16.244 E(SANI)=21.160 | ------------------------------------------------------------------------------- NBONDS: found 777592 intra-atom interactions NBONDS: found 777169 intra-atom interactions NBONDS: found 777061 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3966.350 E(kin)=8795.562 temperature=500.212 | | Etotal =-12761.912 grad(E)=34.344 E(BOND)=2637.450 E(ANGL)=2263.087 | | E(DIHE)=1465.327 E(IMPR)=1253.003 E(VDW )=169.688 E(ELEC)=-20590.213 | | E(HARM)=0.000 E(CDIH)=10.860 E(NOE )=7.601 E(SANI)=21.285 | ------------------------------------------------------------------------------- NBONDS: found 776495 intra-atom interactions NBONDS: found 776332 intra-atom interactions NBONDS: found 775992 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-3914.561 E(kin)=8665.348 temperature=492.807 | | Etotal =-12579.909 grad(E)=34.545 E(BOND)=2663.599 E(ANGL)=2336.320 | | E(DIHE)=1453.165 E(IMPR)=1268.812 E(VDW )=288.024 E(ELEC)=-20636.130 | | E(HARM)=0.000 E(CDIH)=5.560 E(NOE )=16.987 E(SANI)=23.753 | ------------------------------------------------------------------------------- NBONDS: found 775666 intra-atom interactions NBONDS: found 775487 intra-atom interactions NBONDS: found 775262 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-4007.265 E(kin)=8811.146 temperature=501.099 | | Etotal =-12818.411 grad(E)=34.491 E(BOND)=2656.156 E(ANGL)=2311.044 | | E(DIHE)=1442.665 E(IMPR)=1255.391 E(VDW )=253.282 E(ELEC)=-20787.195 | | E(HARM)=0.000 E(CDIH)=5.853 E(NOE )=20.440 E(SANI)=23.952 | ------------------------------------------------------------------------------- NBONDS: found 775209 intra-atom interactions NBONDS: found 775145 intra-atom interactions NBONDS: found 774969 intra-atom interactions NBONDS: found 774790 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-4049.745 E(kin)=8801.688 temperature=500.561 | | Etotal =-12851.433 grad(E)=34.190 E(BOND)=2590.573 E(ANGL)=2278.280 | | E(DIHE)=1429.865 E(IMPR)=1238.187 E(VDW )=239.793 E(ELEC)=-20680.046 | | E(HARM)=0.000 E(CDIH)=8.212 E(NOE )=19.127 E(SANI)=24.577 | ------------------------------------------------------------------------------- NBONDS: found 775068 intra-atom interactions NBONDS: found 775319 intra-atom interactions NBONDS: found 775052 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3947.863 E(kin)=8756.963 temperature=498.017 | | Etotal =-12704.826 grad(E)=34.592 E(BOND)=2586.455 E(ANGL)=2417.884 | | E(DIHE)=1416.446 E(IMPR)=1223.932 E(VDW )=213.360 E(ELEC)=-20619.507 | | E(HARM)=0.000 E(CDIH)=5.988 E(NOE )=28.856 E(SANI)=21.758 | ------------------------------------------------------------------------------- NBONDS: found 774977 intra-atom interactions NBONDS: found 775004 intra-atom interactions NBONDS: found 775038 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-4012.728 E(kin)=8775.321 temperature=499.061 | | Etotal =-12788.048 grad(E)=34.319 E(BOND)=2566.043 E(ANGL)=2303.948 | | E(DIHE)=1432.890 E(IMPR)=1248.412 E(VDW )=190.399 E(ELEC)=-20586.984 | | E(HARM)=0.000 E(CDIH)=15.628 E(NOE )=18.064 E(SANI)=23.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00475 0.02722 -0.00590 ang. mom. [amu A/ps] :-233343.35041-169192.43862 -47694.39732 kin. ener. [Kcal/mol] : 0.56267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 10669 exclusions and 5857 interactions(1-4) NBONDS: found 774921 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2350.063 E(kin)=8763.160 temperature=498.370 | | Etotal =-11113.223 grad(E)=34.840 E(BOND)=2566.043 E(ANGL)=2634.317 | | E(DIHE)=2149.334 E(IMPR)=1872.618 E(VDW )=190.399 E(ELEC)=-20586.984 | | E(HARM)=0.000 E(CDIH)=15.628 E(NOE )=18.064 E(SANI)=27.358 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2426.484 E(kin)=9024.925 temperature=513.256 | | Etotal =-11451.409 grad(E)=33.898 E(BOND)=2671.083 E(ANGL)=2377.079 | | E(DIHE)=2096.752 E(IMPR)=1792.767 E(VDW )=183.442 E(ELEC)=-20621.829 | | E(HARM)=0.000 E(CDIH)=5.010 E(NOE )=18.915 E(SANI)=25.373 | ------------------------------------------------------------------------------- NBONDS: found 775147 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2507.117 E(kin)=8808.583 temperature=500.953 | | Etotal =-11315.700 grad(E)=35.257 E(BOND)=2616.624 E(ANGL)=2538.760 | | E(DIHE)=2081.093 E(IMPR)=1790.983 E(VDW )=196.010 E(ELEC)=-20584.444 | | E(HARM)=0.000 E(CDIH)=9.433 E(NOE )=12.570 E(SANI)=23.271 | ------------------------------------------------------------------------------- NBONDS: found 775500 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2591.522 E(kin)=8909.953 temperature=506.718 | | Etotal =-11501.475 grad(E)=34.157 E(BOND)=2630.040 E(ANGL)=2346.987 | | E(DIHE)=2091.060 E(IMPR)=1816.423 E(VDW )=256.187 E(ELEC)=-20691.046 | | E(HARM)=0.000 E(CDIH)=3.544 E(NOE )=19.937 E(SANI)=25.392 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2648.842 E(kin)=8910.189 temperature=506.731 | | Etotal =-11559.032 grad(E)=34.295 E(BOND)=2562.091 E(ANGL)=2418.275 | | E(DIHE)=2074.435 E(IMPR)=1776.038 E(VDW )=244.279 E(ELEC)=-20681.975 | | E(HARM)=0.000 E(CDIH)=4.641 E(NOE )=17.009 E(SANI)=26.175 | ------------------------------------------------------------------------------- NBONDS: found 775684 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2682.972 E(kin)=8805.759 temperature=500.792 | | Etotal =-11488.731 grad(E)=34.655 E(BOND)=2622.959 E(ANGL)=2405.803 | | E(DIHE)=2078.022 E(IMPR)=1807.987 E(VDW )=301.444 E(ELEC)=-20754.284 | | E(HARM)=0.000 E(CDIH)=4.551 E(NOE )=13.514 E(SANI)=31.272 | ------------------------------------------------------------------------------- NBONDS: found 775758 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2717.129 E(kin)=8855.428 temperature=503.617 | | Etotal =-11572.557 grad(E)=34.228 E(BOND)=2652.813 E(ANGL)=2319.650 | | E(DIHE)=2065.772 E(IMPR)=1833.218 E(VDW )=308.256 E(ELEC)=-20797.802 | | E(HARM)=0.000 E(CDIH)=1.423 E(NOE )=13.017 E(SANI)=31.096 | ------------------------------------------------------------------------------- NBONDS: found 775587 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2726.005 E(kin)=8798.085 temperature=500.356 | | Etotal =-11524.090 grad(E)=34.337 E(BOND)=2595.350 E(ANGL)=2407.854 | | E(DIHE)=2077.833 E(IMPR)=1791.562 E(VDW )=335.135 E(ELEC)=-20785.521 | | E(HARM)=0.000 E(CDIH)=4.990 E(NOE )=19.803 E(SANI)=28.903 | ------------------------------------------------------------------------------- NBONDS: found 775378 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2717.538 E(kin)=8668.355 temperature=492.978 | | Etotal =-11385.893 grad(E)=34.772 E(BOND)=2742.530 E(ANGL)=2476.792 | | E(DIHE)=2075.061 E(IMPR)=1825.166 E(VDW )=410.122 E(ELEC)=-20966.622 | | E(HARM)=0.000 E(CDIH)=6.039 E(NOE )=17.444 E(SANI)=27.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.985956 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.02870 0.00206 0.00166 ang. mom. [amu A/ps] : 416285.43664-488756.22995 -48841.93122 kin. ener. [Kcal/mol] : 0.58556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-1636.825 E(kin)=8467.299 temperature=481.544 | | Etotal =-10104.125 grad(E)=35.321 E(BOND)=2742.530 E(ANGL)=2841.521 | | E(DIHE)=2075.061 E(IMPR)=2737.749 E(VDW )=410.122 E(ELEC)=-20966.622 | | E(HARM)=0.000 E(CDIH)=6.039 E(NOE )=17.444 E(SANI)=32.032 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1958.033 E(kin)=8750.828 temperature=497.668 | | Etotal =-10708.861 grad(E)=34.104 E(BOND)=2615.185 E(ANGL)=2451.241 | | E(DIHE)=2075.855 E(IMPR)=2622.192 E(VDW )=339.340 E(ELEC)=-20864.870 | | E(HARM)=0.000 E(CDIH)=11.706 E(NOE )=12.332 E(SANI)=28.158 | ------------------------------------------------------------------------------- NBONDS: found 775575 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2186.672 E(kin)=8468.075 temperature=481.588 | | Etotal =-10654.747 grad(E)=34.727 E(BOND)=2584.491 E(ANGL)=2643.999 | | E(DIHE)=2073.247 E(IMPR)=2580.770 E(VDW )=259.099 E(ELEC)=-20839.461 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=12.591 E(SANI)=29.643 | ------------------------------------------------------------------------------- NBONDS: found 775594 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2387.181 E(kin)=8522.241 temperature=484.668 | | Etotal =-10909.422 grad(E)=34.271 E(BOND)=2611.800 E(ANGL)=2321.887 | | E(DIHE)=2070.535 E(IMPR)=2646.565 E(VDW )=188.849 E(ELEC)=-20798.065 | | E(HARM)=0.000 E(CDIH)=7.804 E(NOE )=13.409 E(SANI)=27.796 | ------------------------------------------------------------------------------- NBONDS: found 775835 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2496.083 E(kin)=8494.521 temperature=483.092 | | Etotal =-10990.603 grad(E)=33.854 E(BOND)=2521.367 E(ANGL)=2434.101 | | E(DIHE)=2047.983 E(IMPR)=2566.339 E(VDW )=171.976 E(ELEC)=-20774.225 | | E(HARM)=0.000 E(CDIH)=2.198 E(NOE )=16.106 E(SANI)=23.550 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2561.841 E(kin)=8446.039 temperature=480.335 | | Etotal =-11007.880 grad(E)=34.266 E(BOND)=2524.414 E(ANGL)=2402.591 | | E(DIHE)=2041.359 E(IMPR)=2566.076 E(VDW )=199.522 E(ELEC)=-20784.943 | | E(HARM)=0.000 E(CDIH)=3.855 E(NOE )=16.474 E(SANI)=22.773 | ------------------------------------------------------------------------------- NBONDS: found 775915 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2622.409 E(kin)=8465.074 temperature=481.417 | | Etotal =-11087.484 grad(E)=33.487 E(BOND)=2485.299 E(ANGL)=2386.997 | | E(DIHE)=2049.419 E(IMPR)=2607.374 E(VDW )=185.768 E(ELEC)=-20846.330 | | E(HARM)=0.000 E(CDIH)=4.967 E(NOE )=16.130 E(SANI)=22.893 | ------------------------------------------------------------------------------- NBONDS: found 776000 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2693.539 E(kin)=8370.962 temperature=476.065 | | Etotal =-11064.501 grad(E)=34.275 E(BOND)=2594.229 E(ANGL)=2414.084 | | E(DIHE)=2059.853 E(IMPR)=2569.473 E(VDW )=163.944 E(ELEC)=-20915.660 | | E(HARM)=0.000 E(CDIH)=11.383 E(NOE )=12.917 E(SANI)=25.275 | ------------------------------------------------------------------------------- NBONDS: found 776142 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2703.605 E(kin)=8281.575 temperature=470.981 | | Etotal =-10985.180 grad(E)=33.849 E(BOND)=2500.184 E(ANGL)=2514.519 | | E(DIHE)=2060.627 E(IMPR)=2625.897 E(VDW )=179.312 E(ELEC)=-20908.003 | | E(HARM)=0.000 E(CDIH)=6.535 E(NOE )=10.042 E(SANI)=25.707 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.991540 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.01121 -0.03888 0.03744 ang. mom. [amu A/ps] :-266211.07050-227898.80024 574504.02306 kin. ener. [Kcal/mol] : 2.14240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-1459.866 E(kin)=7828.092 temperature=445.191 | | Etotal =-9287.958 grad(E)=34.571 E(BOND)=2500.184 E(ANGL)=2894.638 | | E(DIHE)=2060.627 E(IMPR)=3938.845 E(VDW )=179.312 E(ELEC)=-20908.003 | | E(HARM)=0.000 E(CDIH)=6.535 E(NOE )=10.042 E(SANI)=29.861 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1702.583 E(kin)=8210.575 temperature=466.943 | | Etotal =-9913.158 grad(E)=33.506 E(BOND)=2522.330 E(ANGL)=2480.638 | | E(DIHE)=2095.332 E(IMPR)=3677.215 E(VDW )=143.571 E(ELEC)=-20875.356 | | E(HARM)=0.000 E(CDIH)=4.738 E(NOE )=10.023 E(SANI)=28.351 | ------------------------------------------------------------------------------- NBONDS: found 776320 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1880.377 E(kin)=8042.355 temperature=457.377 | | Etotal =-9922.732 grad(E)=33.793 E(BOND)=2426.058 E(ANGL)=2599.153 | | E(DIHE)=2046.763 E(IMPR)=3693.180 E(VDW )=174.074 E(ELEC)=-20917.026 | | E(HARM)=0.000 E(CDIH)=8.878 E(NOE )=19.126 E(SANI)=27.063 | ------------------------------------------------------------------------------- NBONDS: found 776168 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2042.537 E(kin)=8081.100 temperature=459.580 | | Etotal =-10123.637 grad(E)=33.372 E(BOND)=2419.658 E(ANGL)=2383.081 | | E(DIHE)=2048.418 E(IMPR)=3793.311 E(VDW )=172.035 E(ELEC)=-20985.243 | | E(HARM)=0.000 E(CDIH)=3.545 E(NOE )=16.897 E(SANI)=24.661 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2172.835 E(kin)=8082.573 temperature=459.664 | | Etotal =-10255.408 grad(E)=32.983 E(BOND)=2413.594 E(ANGL)=2407.345 | | E(DIHE)=2059.438 E(IMPR)=3636.510 E(VDW )=138.761 E(ELEC)=-20961.946 | | E(HARM)=0.000 E(CDIH)=4.507 E(NOE )=19.403 E(SANI)=26.980 | ------------------------------------------------------------------------------- NBONDS: found 776161 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2221.312 E(kin)=7915.499 temperature=450.162 | | Etotal =-10136.810 grad(E)=33.402 E(BOND)=2421.125 E(ANGL)=2393.255 | | E(DIHE)=2055.266 E(IMPR)=3726.554 E(VDW )=202.943 E(ELEC)=-20989.838 | | E(HARM)=0.000 E(CDIH)=3.954 E(NOE )=20.781 E(SANI)=29.149 | ------------------------------------------------------------------------------- NBONDS: found 776096 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2209.658 E(kin)=8017.163 temperature=455.944 | | Etotal =-10226.822 grad(E)=33.116 E(BOND)=2475.867 E(ANGL)=2294.625 | | E(DIHE)=2070.116 E(IMPR)=3739.406 E(VDW )=223.525 E(ELEC)=-21074.701 | | E(HARM)=0.000 E(CDIH)=3.093 E(NOE )=14.445 E(SANI)=26.804 | ------------------------------------------------------------------------------- NBONDS: found 776522 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2230.241 E(kin)=7844.107 temperature=446.102 | | Etotal =-10074.348 grad(E)=33.396 E(BOND)=2428.307 E(ANGL)=2549.329 | | E(DIHE)=2075.712 E(IMPR)=3737.959 E(VDW )=234.198 E(ELEC)=-21149.012 | | E(HARM)=0.000 E(CDIH)=3.943 E(NOE )=16.549 E(SANI)=28.667 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2232.708 E(kin)=7924.465 temperature=450.672 | | Etotal =-10157.173 grad(E)=33.489 E(BOND)=2493.767 E(ANGL)=2416.274 | | E(DIHE)=2057.239 E(IMPR)=3772.310 E(VDW )=267.834 E(ELEC)=-21210.165 | | E(HARM)=0.000 E(CDIH)=6.565 E(NOE )=13.813 E(SANI)=25.188 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.00149 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00695 0.03334 0.01428 ang. mom. [amu A/ps] : 275109.26867-277368.55444 -69341.87852 kin. ener. [Kcal/mol] : 0.96153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-459.516 E(kin)=7438.316 temperature=423.024 | | Etotal =-7897.833 grad(E)=34.377 E(BOND)=2493.767 E(ANGL)=2785.389 | | E(DIHE)=2057.239 E(IMPR)=5658.466 E(VDW )=267.834 E(ELEC)=-21210.165 | | E(HARM)=0.000 E(CDIH)=6.565 E(NOE )=13.813 E(SANI)=29.258 | ------------------------------------------------------------------------------- NBONDS: found 776972 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-694.061 E(kin)=7683.835 temperature=436.987 | | Etotal =-8377.897 grad(E)=33.061 E(BOND)=2379.215 E(ANGL)=2727.294 | | E(DIHE)=2092.409 E(IMPR)=5223.926 E(VDW )=237.331 E(ELEC)=-21088.443 | | E(HARM)=0.000 E(CDIH)=6.701 E(NOE )=13.554 E(SANI)=30.117 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-870.959 E(kin)=7638.497 temperature=434.409 | | Etotal =-8509.455 grad(E)=33.504 E(BOND)=2419.841 E(ANGL)=2495.159 | | E(DIHE)=2079.697 E(IMPR)=5393.769 E(VDW )=193.788 E(ELEC)=-21131.865 | | E(HARM)=0.000 E(CDIH)=4.026 E(NOE )=9.357 E(SANI)=26.772 | ------------------------------------------------------------------------------- NBONDS: found 776894 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1025.894 E(kin)=7575.374 temperature=430.819 | | Etotal =-8601.268 grad(E)=33.036 E(BOND)=2373.066 E(ANGL)=2462.050 | | E(DIHE)=2067.823 E(IMPR)=5350.063 E(VDW )=271.656 E(ELEC)=-21177.337 | | E(HARM)=0.000 E(CDIH)=6.124 E(NOE )=16.797 E(SANI)=28.490 | ------------------------------------------------------------------------------- NBONDS: found 777019 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1101.043 E(kin)=7617.824 temperature=433.233 | | Etotal =-8718.867 grad(E)=32.682 E(BOND)=2318.071 E(ANGL)=2546.741 | | E(DIHE)=2069.090 E(IMPR)=5197.130 E(VDW )=325.020 E(ELEC)=-21219.418 | | E(HARM)=0.000 E(CDIH)=7.265 E(NOE )=9.743 E(SANI)=27.492 | ------------------------------------------------------------------------------- NBONDS: found 777237 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1178.615 E(kin)=7519.685 temperature=427.652 | | Etotal =-8698.300 grad(E)=33.262 E(BOND)=2357.348 E(ANGL)=2336.599 | | E(DIHE)=2062.623 E(IMPR)=5474.193 E(VDW )=305.658 E(ELEC)=-21272.002 | | E(HARM)=0.000 E(CDIH)=3.333 E(NOE )=9.358 E(SANI)=24.590 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1262.464 E(kin)=7586.086 temperature=431.428 | | Etotal =-8848.550 grad(E)=32.481 E(BOND)=2356.388 E(ANGL)=2635.092 | | E(DIHE)=2050.548 E(IMPR)=5135.957 E(VDW )=248.986 E(ELEC)=-21321.348 | | E(HARM)=0.000 E(CDIH)=6.873 E(NOE )=11.348 E(SANI)=27.606 | ------------------------------------------------------------------------------- NBONDS: found 777353 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1330.823 E(kin)=7495.075 temperature=426.252 | | Etotal =-8825.898 grad(E)=32.851 E(BOND)=2383.743 E(ANGL)=2368.385 | | E(DIHE)=2049.745 E(IMPR)=5457.541 E(VDW )=287.889 E(ELEC)=-21408.462 | | E(HARM)=0.000 E(CDIH)=1.903 E(NOE )=4.149 E(SANI)=29.208 | ------------------------------------------------------------------------------- NBONDS: found 777368 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1400.148 E(kin)=7553.178 temperature=429.557 | | Etotal =-8953.326 grad(E)=32.991 E(BOND)=2373.211 E(ANGL)=2525.105 | | E(DIHE)=2034.503 E(IMPR)=5293.221 E(VDW )=342.644 E(ELEC)=-21572.897 | | E(HARM)=0.000 E(CDIH)=5.880 E(NOE )=12.624 E(SANI)=32.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.01072 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.03235 -0.00861 0.05093 ang. mom. [amu A/ps] : 218392.88522 258062.27789-154160.41607 kin. ener. [Kcal/mol] : 2.61842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=1046.400 E(kin)=6948.346 temperature=395.159 | | Etotal =-5901.946 grad(E)=34.020 E(BOND)=2373.211 E(ANGL)=2924.632 | | E(DIHE)=2034.503 E(IMPR)=7939.842 E(VDW )=342.644 E(ELEC)=-21572.897 | | E(HARM)=0.000 E(CDIH)=5.880 E(NOE )=12.624 E(SANI)=37.616 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=826.626 E(kin)=7316.935 temperature=416.121 | | Etotal =-6490.310 grad(E)=32.843 E(BOND)=2369.356 E(ANGL)=2888.075 | | E(DIHE)=2046.090 E(IMPR)=7433.417 E(VDW )=308.418 E(ELEC)=-21581.259 | | E(HARM)=0.000 E(CDIH)=6.570 E(NOE )=10.985 E(SANI)=28.037 | ------------------------------------------------------------------------------- NBONDS: found 777514 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=632.211 E(kin)=7180.463 temperature=408.360 | | Etotal =-6548.252 grad(E)=33.082 E(BOND)=2392.673 E(ANGL)=2610.996 | | E(DIHE)=2053.590 E(IMPR)=7681.808 E(VDW )=308.847 E(ELEC)=-21639.867 | | E(HARM)=0.000 E(CDIH)=2.591 E(NOE )=12.253 E(SANI)=28.857 | ------------------------------------------------------------------------------- NBONDS: found 777560 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=464.562 E(kin)=7117.791 temperature=404.796 | | Etotal =-6653.229 grad(E)=32.548 E(BOND)=2308.387 E(ANGL)=2767.637 | | E(DIHE)=2049.525 E(IMPR)=7481.666 E(VDW )=304.747 E(ELEC)=-21607.684 | | E(HARM)=0.000 E(CDIH)=4.274 E(NOE )=12.935 E(SANI)=25.284 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=401.438 E(kin)=7123.123 temperature=405.099 | | Etotal =-6721.684 grad(E)=32.479 E(BOND)=2313.804 E(ANGL)=2556.485 | | E(DIHE)=2061.101 E(IMPR)=7600.685 E(VDW )=342.767 E(ELEC)=-21642.128 | | E(HARM)=0.000 E(CDIH)=6.439 E(NOE )=12.392 E(SANI)=26.771 | ------------------------------------------------------------------------------- NBONDS: found 777579 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=358.658 E(kin)=7049.596 temperature=400.917 | | Etotal =-6690.939 grad(E)=32.835 E(BOND)=2265.744 E(ANGL)=2740.495 | | E(DIHE)=2062.676 E(IMPR)=7551.661 E(VDW )=353.243 E(ELEC)=-21706.150 | | E(HARM)=0.000 E(CDIH)=4.914 E(NOE )=6.807 E(SANI)=29.672 | ------------------------------------------------------------------------------- NBONDS: found 777533 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=320.327 E(kin)=7119.145 temperature=404.873 | | Etotal =-6798.817 grad(E)=31.974 E(BOND)=2385.255 E(ANGL)=2670.328 | | E(DIHE)=2065.497 E(IMPR)=7490.396 E(VDW )=340.327 E(ELEC)=-21793.898 | | E(HARM)=0.000 E(CDIH)=2.828 E(NOE )=12.322 E(SANI)=28.128 | ------------------------------------------------------------------------------- NBONDS: found 777486 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=264.047 E(kin)=6999.963 temperature=398.095 | | Etotal =-6735.916 grad(E)=32.795 E(BOND)=2232.693 E(ANGL)=2688.947 | | E(DIHE)=2065.860 E(IMPR)=7638.139 E(VDW )=336.318 E(ELEC)=-21732.259 | | E(HARM)=0.000 E(CDIH)=3.416 E(NOE )=4.958 E(SANI)=26.013 | ------------------------------------------------------------------------------- NBONDS: found 777797 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=224.240 E(kin)=7127.230 temperature=405.333 | | Etotal =-6902.990 grad(E)=32.341 E(BOND)=2331.005 E(ANGL)=2744.597 | | E(DIHE)=2060.682 E(IMPR)=7458.686 E(VDW )=329.117 E(ELEC)=-21869.168 | | E(HARM)=0.000 E(CDIH)=3.326 E(NOE )=10.425 E(SANI)=28.340 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.01333 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.02075 -0.01404 -0.04636 ang. mom. [amu A/ps] : 328914.98096 137275.99153-325279.01298 kin. ener. [Kcal/mol] : 1.95756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=3870.913 E(kin)=6592.745 temperature=374.936 | | Etotal =-2721.832 grad(E)=33.603 E(BOND)=2331.005 E(ANGL)=3191.852 | | E(DIHE)=2060.682 E(IMPR)=11188.009 E(VDW )=329.117 E(ELEC)=-21869.168 | | E(HARM)=0.000 E(CDIH)=3.326 E(NOE )=10.425 E(SANI)=32.919 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3638.447 E(kin)=6834.954 temperature=388.711 | | Etotal =-3196.506 grad(E)=32.383 E(BOND)=2286.399 E(ANGL)=3441.708 | | E(DIHE)=2064.636 E(IMPR)=10445.037 E(VDW )=360.135 E(ELEC)=-21842.793 | | E(HARM)=0.000 E(CDIH)=5.003 E(NOE )=7.864 E(SANI)=35.504 | ------------------------------------------------------------------------------- NBONDS: found 777442 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3453.349 E(kin)=6700.656 temperature=381.073 | | Etotal =-3247.307 grad(E)=32.831 E(BOND)=2338.390 E(ANGL)=2911.056 | | E(DIHE)=2054.265 E(IMPR)=10994.524 E(VDW )=398.015 E(ELEC)=-21992.659 | | E(HARM)=0.000 E(CDIH)=4.604 E(NOE )=13.562 E(SANI)=30.935 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3321.979 E(kin)=6694.728 temperature=380.736 | | Etotal =-3372.749 grad(E)=31.937 E(BOND)=2179.050 E(ANGL)=3354.780 | | E(DIHE)=2045.196 E(IMPR)=10519.283 E(VDW )=423.116 E(ELEC)=-21950.585 | | E(HARM)=0.000 E(CDIH)=5.778 E(NOE )=17.961 E(SANI)=32.671 | ------------------------------------------------------------------------------- NBONDS: found 778201 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3248.506 E(kin)=6679.310 temperature=379.859 | | Etotal =-3430.804 grad(E)=31.927 E(BOND)=2190.445 E(ANGL)=2954.789 | | E(DIHE)=2038.087 E(IMPR)=10897.861 E(VDW )=426.380 E(ELEC)=-21982.911 | | E(HARM)=0.000 E(CDIH)=4.338 E(NOE )=12.668 E(SANI)=27.539 | ------------------------------------------------------------------------------- NBONDS: found 778501 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3191.129 E(kin)=6693.539 temperature=380.668 | | Etotal =-3502.410 grad(E)=32.036 E(BOND)=2257.371 E(ANGL)=3258.450 | | E(DIHE)=2029.257 E(IMPR)=10510.260 E(VDW )=419.189 E(ELEC)=-22028.694 | | E(HARM)=0.000 E(CDIH)=2.629 E(NOE )=22.034 E(SANI)=27.095 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3123.080 E(kin)=6615.523 temperature=376.231 | | Etotal =-3492.442 grad(E)=31.997 E(BOND)=2297.424 E(ANGL)=2930.667 | | E(DIHE)=2036.699 E(IMPR)=10921.000 E(VDW )=404.931 E(ELEC)=-22135.949 | | E(HARM)=0.000 E(CDIH)=5.134 E(NOE )=16.714 E(SANI)=30.937 | ------------------------------------------------------------------------------- NBONDS: found 778472 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3056.322 E(kin)=6629.529 temperature=377.028 | | Etotal =-3573.207 grad(E)=32.029 E(BOND)=2233.286 E(ANGL)=3373.117 | | E(DIHE)=2015.004 E(IMPR)=10570.715 E(VDW )=399.395 E(ELEC)=-22206.410 | | E(HARM)=0.000 E(CDIH)=4.135 E(NOE )=12.832 E(SANI)=24.718 | ------------------------------------------------------------------------------- NBONDS: found 778549 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3053.087 E(kin)=6617.478 temperature=376.342 | | Etotal =-3564.391 grad(E)=31.956 E(BOND)=2190.468 E(ANGL)=2950.725 | | E(DIHE)=2021.671 E(IMPR)=10903.763 E(VDW )=456.943 E(ELEC)=-22134.397 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=10.768 E(SANI)=34.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.00358 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00203 0.00130 0.01863 ang. mom. [amu A/ps] : 4671.38424 256555.89569-366606.98588 kin. ener. [Kcal/mol] : 0.24888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=8495.386 E(kin)=6111.064 temperature=347.542 | | Etotal =2384.322 grad(E)=33.738 E(BOND)=2190.468 E(ANGL)=3441.961 | | E(DIHE)=2021.671 E(IMPR)=16355.654 E(VDW )=456.943 E(ELEC)=-22134.397 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=10.768 E(SANI)=40.152 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8191.915 E(kin)=6384.341 temperature=363.084 | | Etotal =1807.574 grad(E)=31.951 E(BOND)=2290.144 E(ANGL)=4926.617 | | E(DIHE)=2028.367 E(IMPR)=14288.173 E(VDW )=453.576 E(ELEC)=-22228.626 | | E(HARM)=0.000 E(CDIH)=10.085 E(NOE )=14.076 E(SANI)=25.162 | ------------------------------------------------------------------------------- NBONDS: found 779053 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=7988.214 E(kin)=6304.681 temperature=358.553 | | Etotal =1683.533 grad(E)=31.961 E(BOND)=2269.710 E(ANGL)=3221.516 | | E(DIHE)=2030.606 E(IMPR)=15795.541 E(VDW )=408.998 E(ELEC)=-22086.793 | | E(HARM)=0.000 E(CDIH)=2.440 E(NOE )=13.803 E(SANI)=27.712 | ------------------------------------------------------------------------------- NBONDS: found 779043 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=7878.453 E(kin)=6250.895 temperature=355.495 | | Etotal =1627.558 grad(E)=31.432 E(BOND)=2133.227 E(ANGL)=4487.331 | | E(DIHE)=2041.934 E(IMPR)=14566.532 E(VDW )=413.682 E(ELEC)=-22061.969 | | E(HARM)=0.000 E(CDIH)=2.948 E(NOE )=12.400 E(SANI)=31.472 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=7797.163 E(kin)=6281.860 temperature=357.256 | | Etotal =1515.303 grad(E)=31.221 E(BOND)=2060.846 E(ANGL)=3512.198 | | E(DIHE)=2037.744 E(IMPR)=15526.326 E(VDW )=372.281 E(ELEC)=-22037.375 | | E(HARM)=0.000 E(CDIH)=5.205 E(NOE )=9.679 E(SANI)=28.398 | ------------------------------------------------------------------------------- NBONDS: found 779450 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7735.240 E(kin)=6319.913 temperature=359.420 | | Etotal =1415.326 grad(E)=31.141 E(BOND)=2194.840 E(ANGL)=4091.494 | | E(DIHE)=2044.436 E(IMPR)=14776.255 E(VDW )=406.984 E(ELEC)=-22147.912 | | E(HARM)=0.000 E(CDIH)=3.911 E(NOE )=10.463 E(SANI)=34.856 | ------------------------------------------------------------------------------- NBONDS: found 779523 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7651.355 E(kin)=6311.460 temperature=358.939 | | Etotal =1339.895 grad(E)=31.004 E(BOND)=2189.302 E(ANGL)=3637.590 | | E(DIHE)=2041.062 E(IMPR)=15231.978 E(VDW )=466.244 E(ELEC)=-22277.484 | | E(HARM)=0.000 E(CDIH)=2.080 E(NOE )=14.999 E(SANI)=34.123 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7604.786 E(kin)=6222.912 temperature=353.903 | | Etotal =1381.874 grad(E)=31.015 E(BOND)=2113.768 E(ANGL)=3927.834 | | E(DIHE)=2042.172 E(IMPR)=15093.105 E(VDW )=469.908 E(ELEC)=-22316.383 | | E(HARM)=0.000 E(CDIH)=1.815 E(NOE )=15.756 E(SANI)=33.899 | ------------------------------------------------------------------------------- NBONDS: found 779840 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7573.967 E(kin)=6239.318 temperature=354.836 | | Etotal =1334.649 grad(E)=31.000 E(BOND)=2130.667 E(ANGL)=4036.170 | | E(DIHE)=2037.709 E(IMPR)=14937.784 E(VDW )=466.082 E(ELEC)=-22319.104 | | E(HARM)=0.000 E(CDIH)=4.981 E(NOE )=8.790 E(SANI)=31.572 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.01382 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.02758 0.00976 -0.00842 ang. mom. [amu A/ps] :-337605.31345 -35110.72558-285718.75266 kin. ener. [Kcal/mol] : 0.65341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=15214.435 E(kin)=5714.153 temperature=324.969 | | Etotal =9500.282 grad(E)=33.046 E(BOND)=2130.667 E(ANGL)=4754.542 | | E(DIHE)=2037.709 E(IMPR)=22379.944 E(VDW )=466.082 E(ELEC)=-22319.104 | | E(HARM)=0.000 E(CDIH)=4.981 E(NOE )=8.790 E(SANI)=36.673 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=14941.227 E(kin)=5894.397 temperature=335.220 | | Etotal =9046.830 grad(E)=31.929 E(BOND)=2348.172 E(ANGL)=6275.929 | | E(DIHE)=2061.459 E(IMPR)=20210.565 E(VDW )=450.237 E(ELEC)=-22352.789 | | E(HARM)=0.000 E(CDIH)=2.974 E(NOE )=12.645 E(SANI)=37.639 | ------------------------------------------------------------------------------- NBONDS: found 780409 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14723.128 E(kin)=5876.729 temperature=334.215 | | Etotal =8846.399 grad(E)=31.789 E(BOND)=2282.857 E(ANGL)=4822.672 | | E(DIHE)=2048.102 E(IMPR)=21592.811 E(VDW )=457.855 E(ELEC)=-22412.071 | | E(HARM)=0.000 E(CDIH)=1.495 E(NOE )=11.923 E(SANI)=40.755 | ------------------------------------------------------------------------------- NBONDS: found 780780 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14587.253 E(kin)=5904.065 temperature=335.770 | | Etotal =8683.189 grad(E)=30.965 E(BOND)=2091.957 E(ANGL)=5502.320 | | E(DIHE)=2055.372 E(IMPR)=20942.239 E(VDW )=419.867 E(ELEC)=-22376.155 | | E(HARM)=0.000 E(CDIH)=1.363 E(NOE )=10.199 E(SANI)=36.027 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14487.940 E(kin)=5854.933 temperature=332.976 | | Etotal =8633.007 grad(E)=31.060 E(BOND)=2126.566 E(ANGL)=5420.607 | | E(DIHE)=2059.465 E(IMPR)=20953.158 E(VDW )=457.177 E(ELEC)=-22432.903 | | E(HARM)=0.000 E(CDIH)=4.344 E(NOE )=10.951 E(SANI)=33.642 | ------------------------------------------------------------------------------- NBONDS: found 780752 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14450.803 E(kin)=5737.060 temperature=326.272 | | Etotal =8713.744 grad(E)=31.397 E(BOND)=2282.476 E(ANGL)=4919.660 | | E(DIHE)=2053.897 E(IMPR)=21402.891 E(VDW )=465.894 E(ELEC)=-22457.766 | | E(HARM)=0.000 E(CDIH)=3.842 E(NOE )=11.779 E(SANI)=31.071 | ------------------------------------------------------------------------------- NBONDS: found 781067 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14399.587 E(kin)=5785.824 temperature=329.045 | | Etotal =8613.764 grad(E)=30.765 E(BOND)=2185.529 E(ANGL)=5803.765 | | E(DIHE)=2054.492 E(IMPR)=20576.256 E(VDW )=463.717 E(ELEC)=-22517.980 | | E(HARM)=0.000 E(CDIH)=8.093 E(NOE )=11.222 E(SANI)=28.670 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14365.905 E(kin)=5760.516 temperature=327.606 | | Etotal =8605.389 grad(E)=30.971 E(BOND)=2115.153 E(ANGL)=4786.478 | | E(DIHE)=2035.861 E(IMPR)=21719.977 E(VDW )=489.772 E(ELEC)=-22596.796 | | E(HARM)=0.000 E(CDIH)=5.183 E(NOE )=13.288 E(SANI)=36.472 | ------------------------------------------------------------------------------- NBONDS: found 781503 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14318.697 E(kin)=5775.406 temperature=328.453 | | Etotal =8543.291 grad(E)=31.262 E(BOND)=2218.001 E(ANGL)=5813.549 | | E(DIHE)=2034.665 E(IMPR)=20525.047 E(VDW )=498.532 E(ELEC)=-22596.422 | | E(HARM)=0.000 E(CDIH)=4.082 E(NOE )=11.167 E(SANI)=34.670 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.01062 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00513 -0.00896 -0.00881 ang. mom. [amu A/ps] :-249010.71051 216575.40553-126018.19732 kin. ener. [Kcal/mol] : 0.12998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=25111.733 E(kin)=5258.469 temperature=299.054 | | Etotal =19853.264 grad(E)=33.698 E(BOND)=2218.001 E(ANGL)=6895.332 | | E(DIHE)=2034.665 E(IMPR)=30747.635 E(VDW )=498.532 E(ELEC)=-22596.422 | | E(HARM)=0.000 E(CDIH)=4.082 E(NOE )=11.167 E(SANI)=40.272 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=24823.560 E(kin)=5500.997 temperature=312.847 | | Etotal =19322.563 grad(E)=31.693 E(BOND)=2438.491 E(ANGL)=8726.186 | | E(DIHE)=2045.862 E(IMPR)=28247.934 E(VDW )=429.550 E(ELEC)=-22617.796 | | E(HARM)=0.000 E(CDIH)=3.647 E(NOE )=13.103 E(SANI)=35.587 | ------------------------------------------------------------------------------- NBONDS: found 781654 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24614.423 E(kin)=5407.735 temperature=307.543 | | Etotal =19206.688 grad(E)=31.769 E(BOND)=2375.260 E(ANGL)=8080.285 | | E(DIHE)=2041.385 E(IMPR)=28836.194 E(VDW )=404.330 E(ELEC)=-22580.913 | | E(HARM)=0.000 E(CDIH)=5.125 E(NOE )=10.579 E(SANI)=34.443 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24479.506 E(kin)=5398.140 temperature=306.998 | | Etotal =19081.366 grad(E)=31.041 E(BOND)=2341.482 E(ANGL)=7104.319 | | E(DIHE)=2049.193 E(IMPR)=29760.427 E(VDW )=422.981 E(ELEC)=-22644.949 | | E(HARM)=0.000 E(CDIH)=5.107 E(NOE )=8.755 E(SANI)=34.051 | ------------------------------------------------------------------------------- NBONDS: found 781498 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24411.491 E(kin)=5341.872 temperature=303.798 | | Etotal =19069.620 grad(E)=31.004 E(BOND)=2182.504 E(ANGL)=8591.140 | | E(DIHE)=2046.134 E(IMPR)=28426.258 E(VDW )=430.370 E(ELEC)=-22646.751 | | E(HARM)=0.000 E(CDIH)=2.251 E(NOE )=5.790 E(SANI)=31.923 | ------------------------------------------------------------------------------- NBONDS: found 781673 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24348.479 E(kin)=5341.987 temperature=303.804 | | Etotal =19006.491 grad(E)=31.224 E(BOND)=2333.734 E(ANGL)=7503.437 | | E(DIHE)=2042.573 E(IMPR)=29390.366 E(VDW )=474.094 E(ELEC)=-22778.767 | | E(HARM)=0.000 E(CDIH)=0.847 E(NOE )=5.060 E(SANI)=35.148 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24282.288 E(kin)=5255.988 temperature=298.913 | | Etotal =19026.300 grad(E)=31.081 E(BOND)=2530.020 E(ANGL)=7773.757 | | E(DIHE)=2038.269 E(IMPR)=28918.920 E(VDW )=522.025 E(ELEC)=-22803.650 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=8.879 E(SANI)=35.603 | ------------------------------------------------------------------------------- NBONDS: found 781578 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24280.830 E(kin)=5226.368 temperature=297.229 | | Etotal =19054.462 grad(E)=31.260 E(BOND)=2216.563 E(ANGL)=8227.782 | | E(DIHE)=2034.703 E(IMPR)=28777.244 E(VDW )=533.496 E(ELEC)=-22781.948 | | E(HARM)=0.000 E(CDIH)=4.646 E(NOE )=5.863 E(SANI)=36.113 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24252.272 E(kin)=5323.097 temperature=302.730 | | Etotal =18929.175 grad(E)=31.055 E(BOND)=2345.594 E(ANGL)=7276.722 | | E(DIHE)=2039.760 E(IMPR)=29581.183 E(VDW )=498.675 E(ELEC)=-22858.957 | | E(HARM)=0.000 E(CDIH)=2.864 E(NOE )=3.436 E(SANI)=39.898 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.00910 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.03149 -0.01654 -0.01650 ang. mom. [amu A/ps] : 7440.45765-282040.42780 186179.37688 kin. ener. [Kcal/mol] : 1.08395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=39829.434 E(kin)=4769.697 temperature=271.257 | | Etotal =35059.737 grad(E)=35.602 E(BOND)=2345.594 E(ANGL)=8657.784 | | E(DIHE)=2039.760 E(IMPR)=44324.237 E(VDW )=498.675 E(ELEC)=-22858.957 | | E(HARM)=0.000 E(CDIH)=2.864 E(NOE )=3.436 E(SANI)=46.345 | ------------------------------------------------------------------------------- NBONDS: found 781736 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39408.064 E(kin)=5279.828 temperature=300.269 | | Etotal =34128.237 grad(E)=31.687 E(BOND)=2624.531 E(ANGL)=14136.200 | | E(DIHE)=2055.041 E(IMPR)=37626.100 E(VDW )=468.765 E(ELEC)=-22837.435 | | E(HARM)=0.000 E(CDIH)=2.472 E(NOE )=8.029 E(SANI)=44.533 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39110.632 E(kin)=5147.722 temperature=292.756 | | Etotal =33962.909 grad(E)=31.877 E(BOND)=2423.619 E(ANGL)=15588.818 | | E(DIHE)=2062.978 E(IMPR)=36268.930 E(VDW )=455.050 E(ELEC)=-22884.912 | | E(HARM)=0.000 E(CDIH)=3.363 E(NOE )=8.540 E(SANI)=36.523 | ------------------------------------------------------------------------------- NBONDS: found 781983 intra-atom interactions NBONDS: found 782081 intra-atom interactions NBONDS: found 782052 intra-atom interactions NBONDS: found 782111 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37907.318 E(kin)=7408.615 temperature=421.335 | | Etotal =30498.704 grad(E)=35.183 E(BOND)=3004.017 E(ANGL)=13960.554 | | E(DIHE)=2095.610 E(IMPR)=33657.739 E(VDW )=696.855 E(ELEC)=-22967.389 | | E(HARM)=0.000 E(CDIH)=3.972 E(NOE )=9.690 E(SANI)=37.656 | ------------------------------------------------------------------------------- NBONDS: found 782189 intra-atom interactions NBONDS: found 782171 intra-atom interactions NBONDS: found 782264 intra-atom interactions NBONDS: found 782303 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=32498.159 E(kin)=12536.832 temperature=712.982 | | Etotal =19961.327 grad(E)=49.747 E(BOND)=4384.902 E(ANGL)=15363.276 | | E(DIHE)=2139.142 E(IMPR)=20232.502 E(VDW )=896.677 E(ELEC)=-23116.016 | | E(HARM)=0.000 E(CDIH)=6.208 E(NOE )=20.756 E(SANI)=33.880 | ------------------------------------------------------------------------------- NBONDS: found 782231 intra-atom interactions NBONDS: found 782270 intra-atom interactions NBONDS: found 782289 intra-atom interactions NBONDS: found 782329 intra-atom interactions NBONDS: found 782382 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24221.444 E(kin)=13210.580 temperature=751.299 | | Etotal =11010.864 grad(E)=57.329 E(BOND)=4690.727 E(ANGL)=12209.269 | | E(DIHE)=2164.171 E(IMPR)=14568.400 E(VDW )=696.649 E(ELEC)=-23389.047 | | E(HARM)=0.000 E(CDIH)=2.404 E(NOE )=32.364 E(SANI)=35.927 | ------------------------------------------------------------------------------- NBONDS: found 782398 intra-atom interactions NBONDS: found 782449 intra-atom interactions NBONDS: found 782432 intra-atom interactions NBONDS: found 782608 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=16535.746 E(kin)=12780.516 temperature=726.841 | | Etotal =3755.230 grad(E)=55.153 E(BOND)=4479.673 E(ANGL)=11046.330 | | E(DIHE)=2184.596 E(IMPR)=8829.531 E(VDW )=790.659 E(ELEC)=-23658.794 | | E(HARM)=0.000 E(CDIH)=1.510 E(NOE )=44.674 E(SANI)=37.052 | ------------------------------------------------------------------------------- NBONDS: found 782727 intra-atom interactions NBONDS: found 782783 intra-atom interactions NBONDS: found 783041 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=8773.713 E(kin)=11769.354 temperature=669.335 | | Etotal =-2995.641 grad(E)=60.013 E(BOND)=4491.899 E(ANGL)=8234.455 | | E(DIHE)=2173.154 E(IMPR)=5390.350 E(VDW )=633.684 E(ELEC)=-23972.382 | | E(HARM)=0.000 E(CDIH)=5.082 E(NOE )=12.261 E(SANI)=35.856 | ------------------------------------------------------------------------------- NBONDS: found 783037 intra-atom interactions NBONDS: found 783173 intra-atom interactions NBONDS: found 783129 intra-atom interactions NBONDS: found 783274 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3066.446 E(kin)=9561.096 temperature=543.749 | | Etotal =-6494.650 grad(E)=53.991 E(BOND)=4194.478 E(ANGL)=6428.634 | | E(DIHE)=2157.951 E(IMPR)=4282.895 E(VDW )=620.821 E(ELEC)=-24228.787 | | E(HARM)=0.000 E(CDIH)=2.611 E(NOE )=12.604 E(SANI)=34.146 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.97727 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00879 0.00588 -0.00296 ang. mom. [amu A/ps] : -43184.78472 47494.30765 -53720.69475 kin. ener. [Kcal/mol] : 0.08506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=1260.557 E(kin)=4386.396 temperature=249.459 | | Etotal =-3125.839 grad(E)=60.035 E(BOND)=4194.478 E(ANGL)=7692.079 | | E(DIHE)=2157.951 E(IMPR)=6382.743 E(VDW )=620.821 E(ELEC)=-24228.787 | | E(HARM)=0.000 E(CDIH)=2.611 E(NOE )=12.604 E(SANI)=39.663 | ------------------------------------------------------------------------------- NBONDS: found 783328 intra-atom interactions NBONDS: found 783394 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2023.214 E(kin)=7232.793 temperature=411.336 | | Etotal =-9256.007 grad(E)=47.138 E(BOND)=2881.266 E(ANGL)=5169.829 | | E(DIHE)=2158.209 E(IMPR)=3932.937 E(VDW )=680.676 E(ELEC)=-24128.641 | | E(HARM)=0.000 E(CDIH)=3.527 E(NOE )=6.673 E(SANI)=39.517 | ------------------------------------------------------------------------------- NBONDS: found 783204 intra-atom interactions NBONDS: found 783184 intra-atom interactions NBONDS: found 783223 intra-atom interactions NBONDS: found 783417 intra-atom interactions NBONDS: found 783414 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-5419.041 E(kin)=8167.257 temperature=464.480 | | Etotal =-13586.298 grad(E)=44.891 E(BOND)=2711.683 E(ANGL)=3876.815 | | E(DIHE)=2140.354 E(IMPR)=935.031 E(VDW )=719.421 E(ELEC)=-24026.915 | | E(HARM)=0.000 E(CDIH)=2.817 E(NOE )=9.780 E(SANI)=44.716 | ------------------------------------------------------------------------------- NBONDS: found 783436 intra-atom interactions NBONDS: found 783506 intra-atom interactions NBONDS: found 783423 intra-atom interactions NBONDS: found 783460 intra-atom interactions NBONDS: found 783657 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-8037.689 E(kin)=6631.121 temperature=377.118 | | Etotal =-14668.810 grad(E)=45.700 E(BOND)=2819.875 E(ANGL)=3360.629 | | E(DIHE)=2133.772 E(IMPR)=512.535 E(VDW )=607.483 E(ELEC)=-24157.325 | | E(HARM)=0.000 E(CDIH)=2.209 E(NOE )=11.427 E(SANI)=40.585 | ------------------------------------------------------------------------------- NBONDS: found 783796 intra-atom interactions NBONDS: found 783902 intra-atom interactions NBONDS: found 784003 intra-atom interactions NBONDS: found 783988 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9780.720 E(kin)=6126.720 temperature=348.433 | | Etotal =-15907.441 grad(E)=43.790 E(BOND)=2116.589 E(ANGL)=3070.067 | | E(DIHE)=2108.777 E(IMPR)=404.352 E(VDW )=571.142 E(ELEC)=-24238.859 | | E(HARM)=0.000 E(CDIH)=3.458 E(NOE )=12.797 E(SANI)=44.236 | ------------------------------------------------------------------------------- NBONDS: found 784012 intra-atom interactions NBONDS: found 784110 intra-atom interactions NBONDS: found 784148 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-10987.447 E(kin)=5247.863 temperature=298.451 | | Etotal =-16235.310 grad(E)=41.766 E(BOND)=2156.232 E(ANGL)=2796.915 | | E(DIHE)=2090.172 E(IMPR)=530.238 E(VDW )=593.797 E(ELEC)=-24454.224 | | E(HARM)=0.000 E(CDIH)=4.399 E(NOE )=6.730 E(SANI)=40.432 | ------------------------------------------------------------------------------- NBONDS: found 784270 intra-atom interactions NBONDS: found 784352 intra-atom interactions NBONDS: found 784530 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11825.122 E(kin)=5049.142 temperature=287.150 | | Etotal =-16874.263 grad(E)=39.168 E(BOND)=2194.429 E(ANGL)=2331.132 | | E(DIHE)=2071.888 E(IMPR)=460.690 E(VDW )=667.450 E(ELEC)=-24656.528 | | E(HARM)=0.000 E(CDIH)=1.963 E(NOE )=14.535 E(SANI)=40.178 | ------------------------------------------------------------------------------- NBONDS: found 784703 intra-atom interactions NBONDS: found 784995 intra-atom interactions NBONDS: found 785203 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12381.812 E(kin)=5030.788 temperature=286.106 | | Etotal =-17412.599 grad(E)=38.385 E(BOND)=2022.118 E(ANGL)=2189.849 | | E(DIHE)=2060.859 E(IMPR)=402.882 E(VDW )=719.661 E(ELEC)=-24865.071 | | E(HARM)=0.000 E(CDIH)=0.782 E(NOE )=8.422 E(SANI)=47.898 | ------------------------------------------------------------------------------- NBONDS: found 785362 intra-atom interactions NBONDS: found 785678 intra-atom interactions NBONDS: found 786078 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12772.010 E(kin)=4643.098 temperature=264.058 | | Etotal =-17415.108 grad(E)=38.279 E(BOND)=1933.115 E(ANGL)=2371.479 | | E(DIHE)=2048.779 E(IMPR)=419.656 E(VDW )=800.085 E(ELEC)=-25036.381 | | E(HARM)=0.000 E(CDIH)=1.259 E(NOE )=5.571 E(SANI)=41.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.05623 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.02040 -0.01455 0.01267 ang. mom. [amu A/ps] :-438264.97235 99182.40985-191813.84408 kin. ener. [Kcal/mol] : 0.55562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-12952.061 E(kin)=3947.789 temperature=224.515 | | Etotal =-16899.850 grad(E)=42.623 E(BOND)=1933.115 E(ANGL)=2827.337 | | E(DIHE)=2048.779 E(IMPR)=472.378 E(VDW )=800.085 E(ELEC)=-25036.381 | | E(HARM)=0.000 E(CDIH)=1.259 E(NOE )=5.571 E(SANI)=48.007 | ------------------------------------------------------------------------------- NBONDS: found 786122 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13713.183 E(kin)=4167.303 temperature=236.999 | | Etotal =-17880.486 grad(E)=37.048 E(BOND)=1821.993 E(ANGL)=1776.689 | | E(DIHE)=2064.250 E(IMPR)=346.296 E(VDW )=908.406 E(ELEC)=-24859.136 | | E(HARM)=0.000 E(CDIH)=1.404 E(NOE )=8.048 E(SANI)=51.564 | ------------------------------------------------------------------------------- NBONDS: found 786389 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13857.109 E(kin)=4158.284 temperature=236.486 | | Etotal =-18015.393 grad(E)=34.297 E(BOND)=1622.301 E(ANGL)=1651.082 | | E(DIHE)=2062.758 E(IMPR)=270.234 E(VDW )=943.394 E(ELEC)=-24624.828 | | E(HARM)=0.000 E(CDIH)=2.776 E(NOE )=9.140 E(SANI)=47.750 | ------------------------------------------------------------------------------- NBONDS: found 786760 intra-atom interactions NBONDS: found 787159 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13882.587 E(kin)=4289.152 temperature=243.928 | | Etotal =-18171.739 grad(E)=33.224 E(BOND)=1663.177 E(ANGL)=1467.759 | | E(DIHE)=2056.243 E(IMPR)=309.426 E(VDW )=859.025 E(ELEC)=-24582.728 | | E(HARM)=0.000 E(CDIH)=2.313 E(NOE )=6.252 E(SANI)=46.793 | ------------------------------------------------------------------------------- NBONDS: found 787588 intra-atom interactions NBONDS: found 788031 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13918.556 E(kin)=3868.420 temperature=220.001 | | Etotal =-17786.977 grad(E)=35.408 E(BOND)=1614.194 E(ANGL)=1834.008 | | E(DIHE)=2049.510 E(IMPR)=342.858 E(VDW )=796.536 E(ELEC)=-24480.382 | | E(HARM)=0.000 E(CDIH)=5.510 E(NOE )=7.111 E(SANI)=43.678 | ------------------------------------------------------------------------------- NBONDS: found 788596 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13979.759 E(kin)=3867.683 temperature=219.959 | | Etotal =-17847.442 grad(E)=34.306 E(BOND)=1796.106 E(ANGL)=1712.913 | | E(DIHE)=2037.056 E(IMPR)=304.549 E(VDW )=780.149 E(ELEC)=-24532.682 | | E(HARM)=0.000 E(CDIH)=2.253 E(NOE )=7.095 E(SANI)=45.118 | ------------------------------------------------------------------------------- NBONDS: found 789200 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14045.426 E(kin)=4031.478 temperature=229.274 | | Etotal =-18076.904 grad(E)=33.399 E(BOND)=1628.907 E(ANGL)=1719.720 | | E(DIHE)=2037.833 E(IMPR)=266.697 E(VDW )=764.975 E(ELEC)=-24554.933 | | E(HARM)=0.000 E(CDIH)=1.699 E(NOE )=13.418 E(SANI)=44.781 | ------------------------------------------------------------------------------- NBONDS: found 789524 intra-atom interactions NBONDS: found 789965 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14142.562 E(kin)=3783.852 temperature=215.191 | | Etotal =-17926.415 grad(E)=35.245 E(BOND)=1863.050 E(ANGL)=1732.869 | | E(DIHE)=2044.041 E(IMPR)=283.253 E(VDW )=783.411 E(ELEC)=-24685.875 | | E(HARM)=0.000 E(CDIH)=2.406 E(NOE )=6.642 E(SANI)=43.787 | ------------------------------------------------------------------------------- NBONDS: found 790551 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14227.221 E(kin)=4209.905 temperature=239.421 | | Etotal =-18437.126 grad(E)=33.139 E(BOND)=1620.235 E(ANGL)=1486.455 | | E(DIHE)=2042.491 E(IMPR)=317.329 E(VDW )=780.587 E(ELEC)=-24740.114 | | E(HARM)=0.000 E(CDIH)=2.824 E(NOE )=7.713 E(SANI)=45.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.06410 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00713 0.03846 -0.01463 ang. mom. [amu A/ps] :-178100.32661 -2115.52039 130186.33455 kin. ener. [Kcal/mol] : 1.22946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-14713.383 E(kin)=3550.734 temperature=201.934 | | Etotal =-18264.117 grad(E)=35.075 E(BOND)=1620.235 E(ANGL)=1652.136 | | E(DIHE)=2042.491 E(IMPR)=317.329 E(VDW )=780.587 E(ELEC)=-24740.114 | | E(HARM)=0.000 E(CDIH)=2.824 E(NOE )=7.713 E(SANI)=52.684 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15011.198 E(kin)=3514.531 temperature=199.875 | | Etotal =-18525.730 grad(E)=32.718 E(BOND)=1573.697 E(ANGL)=1377.126 | | E(DIHE)=2043.907 E(IMPR)=280.158 E(VDW )=804.420 E(ELEC)=-24664.402 | | E(HARM)=0.000 E(CDIH)=2.748 E(NOE )=6.334 E(SANI)=50.283 | ------------------------------------------------------------------------------- NBONDS: found 791213 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15055.047 E(kin)=3543.175 temperature=201.504 | | Etotal =-18598.222 grad(E)=31.765 E(BOND)=1414.124 E(ANGL)=1328.931 | | E(DIHE)=2040.031 E(IMPR)=248.859 E(VDW )=851.465 E(ELEC)=-24546.086 | | E(HARM)=0.000 E(CDIH)=2.956 E(NOE )=10.641 E(SANI)=50.857 | ------------------------------------------------------------------------------- NBONDS: found 791371 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15050.220 E(kin)=3692.270 temperature=209.983 | | Etotal =-18742.490 grad(E)=30.236 E(BOND)=1523.128 E(ANGL)=1084.213 | | E(DIHE)=2043.346 E(IMPR)=236.871 E(VDW )=882.281 E(ELEC)=-24572.601 | | E(HARM)=0.000 E(CDIH)=3.042 E(NOE )=7.784 E(SANI)=49.447 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15048.519 E(kin)=3464.467 temperature=197.028 | | Etotal =-18512.986 grad(E)=32.300 E(BOND)=1455.205 E(ANGL)=1324.510 | | E(DIHE)=2035.410 E(IMPR)=297.323 E(VDW )=882.192 E(ELEC)=-24568.059 | | E(HARM)=0.000 E(CDIH)=3.434 E(NOE )=6.689 E(SANI)=50.310 | ------------------------------------------------------------------------------- NBONDS: found 791416 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15071.711 E(kin)=3467.919 temperature=197.224 | | Etotal =-18539.629 grad(E)=31.886 E(BOND)=1561.405 E(ANGL)=1236.346 | | E(DIHE)=2036.115 E(IMPR)=293.601 E(VDW )=909.120 E(ELEC)=-24636.692 | | E(HARM)=0.000 E(CDIH)=3.337 E(NOE )=6.752 E(SANI)=50.387 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15094.633 E(kin)=3543.153 temperature=201.503 | | Etotal =-18637.786 grad(E)=31.565 E(BOND)=1494.892 E(ANGL)=1271.132 | | E(DIHE)=2036.859 E(IMPR)=285.829 E(VDW )=910.229 E(ELEC)=-24698.787 | | E(HARM)=0.000 E(CDIH)=2.330 E(NOE )=8.223 E(SANI)=51.507 | ------------------------------------------------------------------------------- NBONDS: found 791912 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15168.701 E(kin)=3488.366 temperature=198.387 | | Etotal =-18657.067 grad(E)=31.728 E(BOND)=1593.639 E(ANGL)=1254.033 | | E(DIHE)=2034.765 E(IMPR)=259.212 E(VDW )=930.554 E(ELEC)=-24788.673 | | E(HARM)=0.000 E(CDIH)=0.998 E(NOE )=7.029 E(SANI)=51.378 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15238.377 E(kin)=3737.206 temperature=212.539 | | Etotal =-18975.583 grad(E)=30.113 E(BOND)=1459.316 E(ANGL)=1143.849 | | E(DIHE)=2040.788 E(IMPR)=240.714 E(VDW )=917.784 E(ELEC)=-24834.287 | | E(HARM)=0.000 E(CDIH)=0.924 E(NOE )=8.304 E(SANI)=47.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.06269 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.01139 -0.01384 0.01165 ang. mom. [amu A/ps] : 133072.69090 -17102.01968 -92384.67874 kin. ener. [Kcal/mol] : 0.32205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-15931.137 E(kin)=3036.848 temperature=172.709 | | Etotal =-18967.985 grad(E)=30.114 E(BOND)=1459.316 E(ANGL)=1143.849 | | E(DIHE)=2040.788 E(IMPR)=240.714 E(VDW )=917.784 E(ELEC)=-24834.287 | | E(HARM)=0.000 E(CDIH)=0.924 E(NOE )=8.304 E(SANI)=54.623 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16035.073 E(kin)=3047.034 temperature=173.288 | | Etotal =-19082.106 grad(E)=28.272 E(BOND)=1404.989 E(ANGL)=1023.398 | | E(DIHE)=2039.642 E(IMPR)=219.743 E(VDW )=927.214 E(ELEC)=-24768.917 | | E(HARM)=0.000 E(CDIH)=0.686 E(NOE )=10.138 E(SANI)=61.002 | ------------------------------------------------------------------------------- NBONDS: found 792531 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16030.395 E(kin)=3085.989 temperature=175.503 | | Etotal =-19116.384 grad(E)=28.487 E(BOND)=1312.408 E(ANGL)=1033.616 | | E(DIHE)=2041.362 E(IMPR)=233.963 E(VDW )=898.407 E(ELEC)=-24705.013 | | E(HARM)=0.000 E(CDIH)=1.902 E(NOE )=10.020 E(SANI)=56.952 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16039.672 E(kin)=3150.157 temperature=179.153 | | Etotal =-19189.830 grad(E)=27.487 E(BOND)=1364.681 E(ANGL)=943.612 | | E(DIHE)=2030.667 E(IMPR)=221.827 E(VDW )=871.621 E(ELEC)=-24693.459 | | E(HARM)=0.000 E(CDIH)=4.267 E(NOE )=10.751 E(SANI)=56.203 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16046.869 E(kin)=3082.495 temperature=175.305 | | Etotal =-19129.364 grad(E)=28.391 E(BOND)=1301.906 E(ANGL)=1048.615 | | E(DIHE)=2023.859 E(IMPR)=233.500 E(VDW )=859.634 E(ELEC)=-24667.915 | | E(HARM)=0.000 E(CDIH)=3.346 E(NOE )=9.222 E(SANI)=58.469 | ------------------------------------------------------------------------------- NBONDS: found 793119 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16079.280 E(kin)=3066.193 temperature=174.377 | | Etotal =-19145.473 grad(E)=28.141 E(BOND)=1357.725 E(ANGL)=1000.954 | | E(DIHE)=2023.229 E(IMPR)=217.752 E(VDW )=877.378 E(ELEC)=-24688.770 | | E(HARM)=0.000 E(CDIH)=2.922 E(NOE )=8.793 E(SANI)=54.544 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16103.216 E(kin)=3150.393 temperature=179.166 | | Etotal =-19253.608 grad(E)=27.853 E(BOND)=1295.575 E(ANGL)=1058.873 | | E(DIHE)=2023.323 E(IMPR)=212.503 E(VDW )=878.775 E(ELEC)=-24787.713 | | E(HARM)=0.000 E(CDIH)=1.877 E(NOE )=8.416 E(SANI)=54.762 | ------------------------------------------------------------------------------- NBONDS: found 793603 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16144.785 E(kin)=3020.856 temperature=171.799 | | Etotal =-19165.641 grad(E)=28.717 E(BOND)=1412.999 E(ANGL)=1050.416 | | E(DIHE)=2029.129 E(IMPR)=214.968 E(VDW )=866.681 E(ELEC)=-24808.110 | | E(HARM)=0.000 E(CDIH)=2.502 E(NOE )=10.496 E(SANI)=55.279 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16187.154 E(kin)=3092.669 temperature=175.883 | | Etotal =-19279.824 grad(E)=27.870 E(BOND)=1339.780 E(ANGL)=1021.000 | | E(DIHE)=2041.387 E(IMPR)=214.656 E(VDW )=848.529 E(ELEC)=-24812.183 | | E(HARM)=0.000 E(CDIH)=1.872 E(NOE )=8.626 E(SANI)=56.510 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 1.00505 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00192 -0.00220 0.01230 ang. mom. [amu A/ps] :-129488.44243 45158.22187-228139.91328 kin. ener. [Kcal/mol] : 0.11262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-16637.049 E(kin)=2633.644 temperature=149.778 | | Etotal =-19270.692 grad(E)=27.872 E(BOND)=1339.780 E(ANGL)=1021.000 | | E(DIHE)=2041.387 E(IMPR)=214.656 E(VDW )=848.529 E(ELEC)=-24812.183 | | E(HARM)=0.000 E(CDIH)=1.872 E(NOE )=8.626 E(SANI)=65.641 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16773.252 E(kin)=2690.344 temperature=153.003 | | Etotal =-19463.596 grad(E)=26.279 E(BOND)=1253.661 E(ANGL)=935.109 | | E(DIHE)=2033.642 E(IMPR)=206.329 E(VDW )=840.841 E(ELEC)=-24801.723 | | E(HARM)=0.000 E(CDIH)=2.205 E(NOE )=4.957 E(SANI)=61.383 | ------------------------------------------------------------------------------- NBONDS: found 794476 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16865.662 E(kin)=2694.629 temperature=153.246 | | Etotal =-19560.291 grad(E)=25.943 E(BOND)=1244.275 E(ANGL)=920.269 | | E(DIHE)=2033.615 E(IMPR)=209.219 E(VDW )=841.581 E(ELEC)=-24879.380 | | E(HARM)=0.000 E(CDIH)=3.508 E(NOE )=6.652 E(SANI)=59.970 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16929.151 E(kin)=2708.290 temperature=154.023 | | Etotal =-19637.441 grad(E)=25.560 E(BOND)=1210.702 E(ANGL)=847.891 | | E(DIHE)=2032.850 E(IMPR)=195.842 E(VDW )=857.478 E(ELEC)=-24850.865 | | E(HARM)=0.000 E(CDIH)=2.574 E(NOE )=5.746 E(SANI)=60.342 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16989.694 E(kin)=2683.321 temperature=152.603 | | Etotal =-19673.015 grad(E)=25.747 E(BOND)=1225.642 E(ANGL)=895.901 | | E(DIHE)=2027.809 E(IMPR)=200.116 E(VDW )=875.760 E(ELEC)=-24969.991 | | E(HARM)=0.000 E(CDIH)=1.814 E(NOE )=7.011 E(SANI)=62.922 | ------------------------------------------------------------------------------- NBONDS: found 795292 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17041.087 E(kin)=2711.171 temperature=154.187 | | Etotal =-19752.258 grad(E)=25.028 E(BOND)=1173.369 E(ANGL)=864.543 | | E(DIHE)=2032.460 E(IMPR)=187.585 E(VDW )=938.025 E(ELEC)=-25017.038 | | E(HARM)=0.000 E(CDIH)=2.772 E(NOE )=4.907 E(SANI)=61.121 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17075.961 E(kin)=2687.901 temperature=152.864 | | Etotal =-19763.861 grad(E)=25.615 E(BOND)=1252.071 E(ANGL)=882.341 | | E(DIHE)=2027.466 E(IMPR)=200.361 E(VDW )=956.245 E(ELEC)=-25151.092 | | E(HARM)=0.000 E(CDIH)=1.534 E(NOE )=7.068 E(SANI)=60.145 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17127.444 E(kin)=2664.110 temperature=151.511 | | Etotal =-19791.554 grad(E)=25.521 E(BOND)=1195.163 E(ANGL)=888.174 | | E(DIHE)=2021.703 E(IMPR)=190.287 E(VDW )=970.661 E(ELEC)=-25128.320 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=7.240 E(SANI)=63.143 | ------------------------------------------------------------------------------- NBONDS: found 795863 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17179.486 E(kin)=2635.171 temperature=149.865 | | Etotal =-19814.656 grad(E)=25.685 E(BOND)=1244.725 E(ANGL)=906.072 | | E(DIHE)=2023.328 E(IMPR)=191.602 E(VDW )=1003.265 E(ELEC)=-25248.570 | | E(HARM)=0.000 E(CDIH)=0.915 E(NOE )=8.798 E(SANI)=55.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.999098 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00795 -0.00502 -0.01356 ang. mom. [amu A/ps] : -77178.92216 -75320.28821 58292.36863 kin. ener. [Kcal/mol] : 0.19195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-17585.679 E(kin)=2220.056 temperature=126.257 | | Etotal =-19805.735 grad(E)=25.684 E(BOND)=1244.725 E(ANGL)=906.072 | | E(DIHE)=2023.328 E(IMPR)=191.602 E(VDW )=1003.265 E(ELEC)=-25248.570 | | E(HARM)=0.000 E(CDIH)=0.915 E(NOE )=8.798 E(SANI)=64.130 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17737.641 E(kin)=2291.446 temperature=130.317 | | Etotal =-20029.087 grad(E)=23.844 E(BOND)=1164.505 E(ANGL)=791.398 | | E(DIHE)=2024.687 E(IMPR)=177.827 E(VDW )=972.052 E(ELEC)=-25235.029 | | E(HARM)=0.000 E(CDIH)=1.039 E(NOE )=5.719 E(SANI)=68.714 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17832.312 E(kin)=2250.788 temperature=128.005 | | Etotal =-20083.100 grad(E)=23.866 E(BOND)=1141.571 E(ANGL)=801.297 | | E(DIHE)=2026.260 E(IMPR)=198.509 E(VDW )=969.792 E(ELEC)=-25289.195 | | E(HARM)=0.000 E(CDIH)=2.668 E(NOE )=4.810 E(SANI)=61.188 | ------------------------------------------------------------------------------- NBONDS: found 797075 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17900.064 E(kin)=2295.578 temperature=130.552 | | Etotal =-20195.642 grad(E)=22.934 E(BOND)=1123.354 E(ANGL)=724.419 | | E(DIHE)=2021.274 E(IMPR)=176.184 E(VDW )=973.326 E(ELEC)=-25281.491 | | E(HARM)=0.000 E(CDIH)=2.278 E(NOE )=4.470 E(SANI)=60.544 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17966.002 E(kin)=2262.065 temperature=128.646 | | Etotal =-20228.067 grad(E)=23.288 E(BOND)=1054.218 E(ANGL)=779.292 | | E(DIHE)=2012.660 E(IMPR)=170.896 E(VDW )=944.120 E(ELEC)=-25259.737 | | E(HARM)=0.000 E(CDIH)=2.132 E(NOE )=4.216 E(SANI)=64.135 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18018.356 E(kin)=2231.491 temperature=126.907 | | Etotal =-20249.847 grad(E)=23.053 E(BOND)=1118.665 E(ANGL)=730.062 | | E(DIHE)=2012.343 E(IMPR)=166.695 E(VDW )=935.868 E(ELEC)=-25282.984 | | E(HARM)=0.000 E(CDIH)=2.061 E(NOE )=4.223 E(SANI)=63.221 | ------------------------------------------------------------------------------- NBONDS: found 797652 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18058.602 E(kin)=2243.467 temperature=127.588 | | Etotal =-20302.069 grad(E)=23.065 E(BOND)=1073.909 E(ANGL)=754.732 | | E(DIHE)=2008.783 E(IMPR)=165.515 E(VDW )=941.428 E(ELEC)=-25317.947 | | E(HARM)=0.000 E(CDIH)=2.186 E(NOE )=5.006 E(SANI)=64.318 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18090.098 E(kin)=2208.594 temperature=125.605 | | Etotal =-20298.692 grad(E)=23.149 E(BOND)=1132.744 E(ANGL)=771.410 | | E(DIHE)=2010.958 E(IMPR)=174.343 E(VDW )=934.795 E(ELEC)=-25388.172 | | E(HARM)=0.000 E(CDIH)=1.290 E(NOE )=3.768 E(SANI)=60.171 | ------------------------------------------------------------------------------- NBONDS: found 799024 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18126.858 E(kin)=2178.394 temperature=123.887 | | Etotal =-20305.253 grad(E)=23.412 E(BOND)=1087.115 E(ANGL)=793.624 | | E(DIHE)=2010.279 E(IMPR)=179.709 E(VDW )=937.841 E(ELEC)=-25380.501 | | E(HARM)=0.000 E(CDIH)=1.428 E(NOE )=3.036 E(SANI)=62.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.991099 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : -0.00298 0.00588 -0.01803 ang. mom. [amu A/ps] : 199184.53815 75650.52152 95266.27930 kin. ener. [Kcal/mol] : 0.25972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-18514.274 E(kin)=1780.925 temperature=101.283 | | Etotal =-20295.199 grad(E)=23.416 E(BOND)=1087.115 E(ANGL)=793.624 | | E(DIHE)=2010.279 E(IMPR)=179.709 E(VDW )=937.841 E(ELEC)=-25380.501 | | E(HARM)=0.000 E(CDIH)=1.428 E(NOE )=3.036 E(SANI)=72.270 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18668.751 E(kin)=1874.641 temperature=106.613 | | Etotal =-20543.392 grad(E)=21.193 E(BOND)=1056.044 E(ANGL)=685.390 | | E(DIHE)=2012.301 E(IMPR)=157.791 E(VDW )=925.262 E(ELEC)=-25453.409 | | E(HARM)=0.000 E(CDIH)=1.514 E(NOE )=3.850 E(SANI)=67.865 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18776.893 E(kin)=1831.832 temperature=104.178 | | Etotal =-20608.725 grad(E)=21.296 E(BOND)=980.138 E(ANGL)=680.738 | | E(DIHE)=2013.421 E(IMPR)=147.099 E(VDW )=939.354 E(ELEC)=-25446.027 | | E(HARM)=0.000 E(CDIH)=2.535 E(NOE )=4.228 E(SANI)=69.790 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18862.430 E(kin)=1842.550 temperature=104.788 | | Etotal =-20704.981 grad(E)=20.455 E(BOND)=1021.412 E(ANGL)=627.917 | | E(DIHE)=2011.918 E(IMPR)=145.788 E(VDW )=975.349 E(ELEC)=-25563.963 | | E(HARM)=0.000 E(CDIH)=2.323 E(NOE )=4.522 E(SANI)=69.754 | ------------------------------------------------------------------------------- NBONDS: found 800018 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18933.085 E(kin)=1820.229 temperature=103.518 | | Etotal =-20753.314 grad(E)=20.585 E(BOND)=968.518 E(ANGL)=640.196 | | E(DIHE)=2007.423 E(IMPR)=145.493 E(VDW )=1019.024 E(ELEC)=-25611.724 | | E(HARM)=0.000 E(CDIH)=2.304 E(NOE )=5.391 E(SANI)=70.060 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18991.256 E(kin)=1815.365 temperature=103.242 | | Etotal =-20806.621 grad(E)=20.194 E(BOND)=1036.029 E(ANGL)=616.813 | | E(DIHE)=2004.015 E(IMPR)=147.225 E(VDW )=1074.290 E(ELEC)=-25760.905 | | E(HARM)=0.000 E(CDIH)=2.028 E(NOE )=6.143 E(SANI)=67.741 | ------------------------------------------------------------------------------- NBONDS: found 801586 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19024.784 E(kin)=1807.467 temperature=102.792 | | Etotal =-20832.251 grad(E)=20.249 E(BOND)=961.905 E(ANGL)=631.866 | | E(DIHE)=1998.681 E(IMPR)=154.473 E(VDW )=1098.250 E(ELEC)=-25751.233 | | E(HARM)=0.000 E(CDIH)=1.473 E(NOE )=6.065 E(SANI)=66.271 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19062.807 E(kin)=1792.835 temperature=101.960 | | Etotal =-20855.643 grad(E)=20.242 E(BOND)=1025.981 E(ANGL)=613.288 | | E(DIHE)=1996.409 E(IMPR)=148.018 E(VDW )=1107.353 E(ELEC)=-25825.453 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=7.479 E(SANI)=70.505 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19105.726 E(kin)=1736.030 temperature=98.730 | | Etotal =-20841.756 grad(E)=20.921 E(BOND)=987.815 E(ANGL)=656.296 | | E(DIHE)=1997.811 E(IMPR)=152.351 E(VDW )=1126.495 E(ELEC)=-25836.022 | | E(HARM)=0.000 E(CDIH)=1.255 E(NOE )=7.654 E(SANI)=64.588 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.987297 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00524 0.00844 -0.00219 ang. mom. [amu A/ps] : 35317.58281-104162.12159-209987.71599 kin. ener. [Kcal/mol] : 0.07298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-19495.596 E(kin)=1335.723 temperature=75.964 | | Etotal =-20831.319 grad(E)=20.926 E(BOND)=987.815 E(ANGL)=656.296 | | E(DIHE)=1997.811 E(IMPR)=152.351 E(VDW )=1126.495 E(ELEC)=-25836.022 | | E(HARM)=0.000 E(CDIH)=1.255 E(NOE )=7.654 E(SANI)=75.025 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19631.536 E(kin)=1443.596 temperature=82.099 | | Etotal =-21075.132 grad(E)=18.660 E(BOND)=955.073 E(ANGL)=573.170 | | E(DIHE)=1994.773 E(IMPR)=126.829 E(VDW )=1106.636 E(ELEC)=-25918.005 | | E(HARM)=0.000 E(CDIH)=1.882 E(NOE )=6.733 E(SANI)=77.777 | ------------------------------------------------------------------------------- NBONDS: found 802954 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19748.225 E(kin)=1399.576 temperature=79.595 | | Etotal =-21147.801 grad(E)=18.609 E(BOND)=914.865 E(ANGL)=571.581 | | E(DIHE)=1994.519 E(IMPR)=140.503 E(VDW )=1099.225 E(ELEC)=-25948.643 | | E(HARM)=0.000 E(CDIH)=1.942 E(NOE )=6.482 E(SANI)=71.725 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19828.576 E(kin)=1391.717 temperature=79.148 | | Etotal =-21220.293 grad(E)=17.997 E(BOND)=943.207 E(ANGL)=521.497 | | E(DIHE)=1991.427 E(IMPR)=138.572 E(VDW )=1117.912 E(ELEC)=-26011.802 | | E(HARM)=0.000 E(CDIH)=1.587 E(NOE )=5.357 E(SANI)=71.948 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19888.839 E(kin)=1375.189 temperature=78.208 | | Etotal =-21264.028 grad(E)=17.996 E(BOND)=885.687 E(ANGL)=522.949 | | E(DIHE)=1990.347 E(IMPR)=138.135 E(VDW )=1096.655 E(ELEC)=-25981.166 | | E(HARM)=0.000 E(CDIH)=2.526 E(NOE )=6.238 E(SANI)=74.601 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19943.646 E(kin)=1365.876 temperature=77.679 | | Etotal =-21309.522 grad(E)=17.814 E(BOND)=910.560 E(ANGL)=510.325 | | E(DIHE)=1990.352 E(IMPR)=135.350 E(VDW )=1085.515 E(ELEC)=-26018.985 | | E(HARM)=0.000 E(CDIH)=1.188 E(NOE )=5.704 E(SANI)=70.469 | ------------------------------------------------------------------------------- NBONDS: found 804097 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19978.059 E(kin)=1350.057 temperature=76.779 | | Etotal =-21328.116 grad(E)=17.795 E(BOND)=869.391 E(ANGL)=519.472 | | E(DIHE)=1990.248 E(IMPR)=127.779 E(VDW )=1096.412 E(ELEC)=-26011.137 | | E(HARM)=0.000 E(CDIH)=1.573 E(NOE )=5.807 E(SANI)=72.340 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20007.132 E(kin)=1345.525 temperature=76.521 | | Etotal =-21352.657 grad(E)=17.622 E(BOND)=910.376 E(ANGL)=519.073 | | E(DIHE)=1991.776 E(IMPR)=136.085 E(VDW )=1123.568 E(ELEC)=-26107.265 | | E(HARM)=0.000 E(CDIH)=0.688 E(NOE )=4.452 E(SANI)=68.590 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20034.511 E(kin)=1278.965 temperature=72.736 | | Etotal =-21313.476 grad(E)=18.436 E(BOND)=901.683 E(ANGL)=560.705 | | E(DIHE)=1995.259 E(IMPR)=139.355 E(VDW )=1135.002 E(ELEC)=-26120.797 | | E(HARM)=0.000 E(CDIH)=1.049 E(NOE )=3.474 E(SANI)=70.793 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.969813 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00183 0.00219 0.00472 ang. mom. [amu A/ps] : 22228.54765 337.68347-142142.39161 kin. ener. [Kcal/mol] : 0.02145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-20434.803 E(kin)=867.235 temperature=49.320 | | Etotal =-21302.037 grad(E)=18.438 E(BOND)=901.683 E(ANGL)=560.705 | | E(DIHE)=1995.259 E(IMPR)=139.355 E(VDW )=1135.002 E(ELEC)=-26120.797 | | E(HARM)=0.000 E(CDIH)=1.049 E(NOE )=3.474 E(SANI)=82.232 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20556.965 E(kin)=989.086 temperature=56.250 | | Etotal =-21546.052 grad(E)=15.868 E(BOND)=852.327 E(ANGL)=468.442 | | E(DIHE)=1994.827 E(IMPR)=125.386 E(VDW )=1125.597 E(ELEC)=-26195.250 | | E(HARM)=0.000 E(CDIH)=0.846 E(NOE )=3.492 E(SANI)=78.281 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20662.949 E(kin)=959.634 temperature=54.575 | | Etotal =-21622.583 grad(E)=15.869 E(BOND)=825.249 E(ANGL)=456.889 | | E(DIHE)=1992.664 E(IMPR)=113.872 E(VDW )=1126.886 E(ELEC)=-26223.634 | | E(HARM)=0.000 E(CDIH)=1.489 E(NOE )=4.142 E(SANI)=79.859 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20753.585 E(kin)=967.842 temperature=55.042 | | Etotal =-21721.428 grad(E)=15.105 E(BOND)=795.095 E(ANGL)=410.350 | | E(DIHE)=1990.371 E(IMPR)=116.649 E(VDW )=1142.688 E(ELEC)=-26260.194 | | E(HARM)=0.000 E(CDIH)=0.917 E(NOE )=4.031 E(SANI)=78.666 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20821.671 E(kin)=935.432 temperature=53.199 | | Etotal =-21757.103 grad(E)=14.925 E(BOND)=806.883 E(ANGL)=406.929 | | E(DIHE)=1988.318 E(IMPR)=116.832 E(VDW )=1147.313 E(ELEC)=-26309.687 | | E(HARM)=0.000 E(CDIH)=1.064 E(NOE )=4.051 E(SANI)=81.193 | ------------------------------------------------------------------------------- NBONDS: found 805972 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20867.444 E(kin)=925.543 temperature=52.637 | | Etotal =-21792.987 grad(E)=14.639 E(BOND)=783.856 E(ANGL)=419.176 | | E(DIHE)=1984.886 E(IMPR)=117.220 E(VDW )=1168.089 E(ELEC)=-26348.611 | | E(HARM)=0.000 E(CDIH)=0.909 E(NOE )=4.160 E(SANI)=77.328 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20901.391 E(kin)=905.238 temperature=51.482 | | Etotal =-21806.629 grad(E)=14.785 E(BOND)=809.889 E(ANGL)=419.568 | | E(DIHE)=1984.323 E(IMPR)=117.628 E(VDW )=1179.093 E(ELEC)=-26400.403 | | E(HARM)=0.000 E(CDIH)=0.964 E(NOE )=4.518 E(SANI)=77.790 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20924.150 E(kin)=908.643 temperature=51.675 | | Etotal =-21832.793 grad(E)=14.419 E(BOND)=778.756 E(ANGL)=415.811 | | E(DIHE)=1982.958 E(IMPR)=109.821 E(VDW )=1200.423 E(ELEC)=-26407.451 | | E(HARM)=0.000 E(CDIH)=1.312 E(NOE )=5.079 E(SANI)=80.497 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20941.080 E(kin)=850.945 temperature=48.394 | | Etotal =-21792.025 grad(E)=15.339 E(BOND)=827.332 E(ANGL)=433.003 | | E(DIHE)=1985.708 E(IMPR)=120.357 E(VDW )=1215.526 E(ELEC)=-26456.982 | | E(HARM)=0.000 E(CDIH)=0.734 E(NOE )=5.588 E(SANI)=76.707 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.967882 (real) CNSsolve> if ($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 5899 SELRPN: 2282 atoms have been selected out of 5899 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5899 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5899 SELRPN: 0 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 SELRPN: 134 atoms have been selected out of 5899 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5899 atoms have been selected out of 5899 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] : -4.04909 0.66291 0.69561 velocity [A/ps] : 0.00900 0.00326 -0.00096 ang. mom. [amu A/ps] : -39766.60845 31593.07709 -40610.08475 kin. ener. [Kcal/mol] : 0.06521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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)=-21344.957 E(kin)=434.674 temperature=24.720 | | Etotal =-21779.630 grad(E)=15.344 E(BOND)=827.332 E(ANGL)=433.003 | | E(DIHE)=1985.708 E(IMPR)=120.357 E(VDW )=1215.526 E(ELEC)=-26456.982 | | E(HARM)=0.000 E(CDIH)=0.734 E(NOE )=5.588 E(SANI)=89.102 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21469.412 E(kin)=569.824 temperature=32.406 | | Etotal =-22039.236 grad(E)=11.617 E(BOND)=707.881 E(ANGL)=330.288 | | E(DIHE)=1982.461 E(IMPR)=108.165 E(VDW )=1208.066 E(ELEC)=-26471.620 | | E(HARM)=0.000 E(CDIH)=0.578 E(NOE )=5.430 E(SANI)=89.515 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21582.751 E(kin)=526.112 temperature=29.921 | | Etotal =-22108.863 grad(E)=11.964 E(BOND)=740.349 E(ANGL)=328.761 | | E(DIHE)=1982.123 E(IMPR)=108.154 E(VDW )=1206.936 E(ELEC)=-26565.978 | | E(HARM)=0.000 E(CDIH)=0.539 E(NOE )=4.645 E(SANI)=85.607 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21679.888 E(kin)=527.136 temperature=29.979 | | Etotal =-22207.024 grad(E)=10.993 E(BOND)=684.469 E(ANGL)=323.858 | | E(DIHE)=1981.495 E(IMPR)=98.271 E(VDW )=1213.218 E(ELEC)=-26597.458 | | E(HARM)=0.000 E(CDIH)=0.733 E(NOE )=4.142 E(SANI)=84.248 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21750.101 E(kin)=492.075 temperature=27.985 | | Etotal =-22242.176 grad(E)=10.809 E(BOND)=717.755 E(ANGL)=308.715 | | E(DIHE)=1982.073 E(IMPR)=96.933 E(VDW )=1213.068 E(ELEC)=-26650.262 | | E(HARM)=0.000 E(CDIH)=1.099 E(NOE )=3.733 E(SANI)=84.709 | ------------------------------------------------------------------------------- NBONDS: found 808199 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21797.560 E(kin)=486.720 temperature=27.680 | | Etotal =-22284.281 grad(E)=10.295 E(BOND)=681.252 E(ANGL)=297.548 | | E(DIHE)=1982.006 E(IMPR)=98.196 E(VDW )=1219.031 E(ELEC)=-26650.492 | | E(HARM)=0.000 E(CDIH)=1.046 E(NOE )=4.019 E(SANI)=83.115 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21826.698 E(kin)=453.771 temperature=25.806 | | Etotal =-22280.470 grad(E)=10.659 E(BOND)=696.978 E(ANGL)=309.863 | | E(DIHE)=1981.762 E(IMPR)=92.581 E(VDW )=1228.114 E(ELEC)=-26680.301 | | E(HARM)=0.000 E(CDIH)=1.421 E(NOE )=4.332 E(SANI)=84.780 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21845.651 E(kin)=468.256 temperature=26.630 | | Etotal =-22313.907 grad(E)=10.033 E(BOND)=677.270 E(ANGL)=297.438 | | E(DIHE)=1983.298 E(IMPR)=99.820 E(VDW )=1250.697 E(ELEC)=-26710.510 | | E(HARM)=0.000 E(CDIH)=0.801 E(NOE )=4.036 E(SANI)=83.244 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21860.076 E(kin)=422.825 temperature=24.046 | | Etotal =-22282.901 grad(E)=10.992 E(BOND)=702.636 E(ANGL)=320.915 | | E(DIHE)=1980.729 E(IMPR)=99.335 E(VDW )=1259.123 E(ELEC)=-26734.857 | | E(HARM)=0.000 E(CDIH)=0.529 E(NOE )=4.429 E(SANI)=84.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.04909 0.66291 0.69561 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 $CRITICAL set to 0.961858 (real) CNSsolve> if ($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 5899 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17673 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22282.901 grad(E)=10.992 E(BOND)=702.636 E(ANGL)=320.915 | | E(DIHE)=1980.729 E(IMPR)=99.335 E(VDW )=1259.123 E(ELEC)=-26734.857 | | E(HARM)=0.000 E(CDIH)=0.529 E(NOE )=4.429 E(SANI)=84.259 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.664 grad(E)=10.544 E(BOND)=698.439 E(ANGL)=315.315 | | E(DIHE)=1980.700 E(IMPR)=98.516 E(VDW )=1259.084 E(ELEC)=-26734.919 | | E(HARM)=0.000 E(CDIH)=0.528 E(NOE )=4.427 E(SANI)=84.245 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-22369.950 grad(E)=7.806 E(BOND)=666.986 E(ANGL)=274.943 | | E(DIHE)=1980.483 E(IMPR)=95.251 E(VDW )=1258.795 E(ELEC)=-26735.475 | | E(HARM)=0.000 E(CDIH)=0.524 E(NOE )=4.405 E(SANI)=84.138 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-22415.031 grad(E)=10.617 E(BOND)=640.631 E(ANGL)=248.009 | | E(DIHE)=1980.317 E(IMPR)=104.826 E(VDW )=1258.581 E(ELEC)=-26736.343 | | E(HARM)=0.000 E(CDIH)=0.558 E(NOE )=4.374 E(SANI)=84.015 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-22075.338 grad(E)=49.196 E(BOND)=629.232 E(ANGL)=266.911 | | E(DIHE)=1980.136 E(IMPR)=440.138 E(VDW )=1258.222 E(ELEC)=-26738.541 | | E(HARM)=0.000 E(CDIH)=0.609 E(NOE )=4.287 E(SANI)=83.668 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-22440.422 grad(E)=6.662 E(BOND)=632.398 E(ANGL)=243.406 | | E(DIHE)=1980.240 E(IMPR)=93.072 E(VDW )=1258.408 E(ELEC)=-26736.798 | | E(HARM)=0.000 E(CDIH)=0.563 E(NOE )=4.355 E(SANI)=83.934 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22457.759 grad(E)=5.205 E(BOND)=624.786 E(ANGL)=237.490 | | E(DIHE)=1980.221 E(IMPR)=89.957 E(VDW )=1258.168 E(ELEC)=-26737.125 | | E(HARM)=0.000 E(CDIH)=0.547 E(NOE )=4.339 E(SANI)=83.857 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22478.707 grad(E)=6.469 E(BOND)=608.875 E(ANGL)=227.234 | | E(DIHE)=1980.195 E(IMPR)=96.985 E(VDW )=1257.607 E(ELEC)=-26738.059 | | E(HARM)=0.000 E(CDIH)=0.510 E(NOE )=4.296 E(SANI)=83.651 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22509.176 grad(E)=4.616 E(BOND)=594.960 E(ANGL)=221.518 | | E(DIHE)=1980.236 E(IMPR)=89.359 E(VDW )=1256.668 E(ELEC)=-26740.028 | | E(HARM)=0.000 E(CDIH)=0.478 E(NOE )=4.231 E(SANI)=83.402 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22509.893 grad(E)=3.923 E(BOND)=595.590 E(ANGL)=221.097 | | E(DIHE)=1980.225 E(IMPR)=88.044 E(VDW )=1256.767 E(ELEC)=-26739.768 | | E(HARM)=0.000 E(CDIH)=0.480 E(NOE )=4.239 E(SANI)=83.433 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22527.201 grad(E)=2.976 E(BOND)=589.043 E(ANGL)=213.631 | | E(DIHE)=1980.119 E(IMPR)=86.664 E(VDW )=1256.183 E(ELEC)=-26740.986 | | E(HARM)=0.000 E(CDIH)=0.489 E(NOE )=4.223 E(SANI)=83.434 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22533.629 grad(E)=4.475 E(BOND)=586.311 E(ANGL)=210.020 | | E(DIHE)=1980.036 E(IMPR)=88.514 E(VDW )=1255.649 E(ELEC)=-26742.311 | | E(HARM)=0.000 E(CDIH)=0.503 E(NOE )=4.207 E(SANI)=83.442 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-22475.530 grad(E)=21.554 E(BOND)=589.830 E(ANGL)=209.754 | | E(DIHE)=1979.632 E(IMPR)=149.523 E(VDW )=1254.413 E(ELEC)=-26746.837 | | E(HARM)=0.000 E(CDIH)=0.538 E(NOE )=4.183 E(SANI)=83.435 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22538.948 grad(E)=3.462 E(BOND)=585.525 E(ANGL)=208.356 | | E(DIHE)=1979.937 E(IMPR)=87.087 E(VDW )=1255.324 E(ELEC)=-26743.324 | | E(HARM)=0.000 E(CDIH)=0.509 E(NOE )=4.200 E(SANI)=83.437 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22544.140 grad(E)=2.481 E(BOND)=584.567 E(ANGL)=206.562 | | E(DIHE)=1979.900 E(IMPR)=85.825 E(VDW )=1254.963 E(ELEC)=-26744.084 | | E(HARM)=0.000 E(CDIH)=0.506 E(NOE )=4.196 E(SANI)=83.425 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22547.729 grad(E)=3.027 E(BOND)=583.855 E(ANGL)=204.797 | | E(DIHE)=1979.847 E(IMPR)=86.747 E(VDW )=1254.358 E(ELEC)=-26745.431 | | E(HARM)=0.000 E(CDIH)=0.501 E(NOE )=4.190 E(SANI)=83.407 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22552.553 grad(E)=4.312 E(BOND)=583.077 E(ANGL)=204.068 | | E(DIHE)=1979.924 E(IMPR)=86.916 E(VDW )=1253.115 E(ELEC)=-26747.686 | | E(HARM)=0.000 E(CDIH)=0.490 E(NOE )=4.182 E(SANI)=83.360 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22552.956 grad(E)=3.321 E(BOND)=583.060 E(ANGL)=203.934 | | E(DIHE)=1979.905 E(IMPR)=85.918 E(VDW )=1253.377 E(ELEC)=-26747.196 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=4.184 E(SANI)=83.369 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22556.615 grad(E)=3.688 E(BOND)=582.670 E(ANGL)=203.448 | | E(DIHE)=1979.979 E(IMPR)=86.399 E(VDW )=1252.261 E(ELEC)=-26749.349 | | E(HARM)=0.000 E(CDIH)=0.491 E(NOE )=4.175 E(SANI)=83.312 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22556.977 grad(E)=2.745 E(BOND)=582.645 E(ANGL)=203.410 | | E(DIHE)=1979.961 E(IMPR)=85.356 E(VDW )=1252.512 E(ELEC)=-26748.853 | | E(HARM)=0.000 E(CDIH)=0.491 E(NOE )=4.176 E(SANI)=83.324 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22561.798 grad(E)=2.197 E(BOND)=581.848 E(ANGL)=202.403 | | E(DIHE)=1979.995 E(IMPR)=84.468 E(VDW )=1251.779 E(ELEC)=-26750.247 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=4.170 E(SANI)=83.295 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22568.677 grad(E)=2.497 E(BOND)=581.893 E(ANGL)=201.966 | | E(DIHE)=1980.154 E(IMPR)=84.716 E(VDW )=1249.546 E(ELEC)=-26754.817 | | E(HARM)=0.000 E(CDIH)=0.496 E(NOE )=4.156 E(SANI)=83.214 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22579.268 grad(E)=2.046 E(BOND)=582.650 E(ANGL)=200.475 | | E(DIHE)=1980.097 E(IMPR)=83.776 E(VDW )=1246.721 E(ELEC)=-26760.792 | | E(HARM)=0.000 E(CDIH)=0.488 E(NOE )=4.135 E(SANI)=83.183 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22579.373 grad(E)=2.247 E(BOND)=583.055 E(ANGL)=200.714 | | E(DIHE)=1980.095 E(IMPR)=83.975 E(VDW )=1246.435 E(ELEC)=-26761.449 | | E(HARM)=0.000 E(CDIH)=0.487 E(NOE )=4.134 E(SANI)=83.181 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22570.562 grad(E)=10.908 E(BOND)=585.040 E(ANGL)=200.348 | | E(DIHE)=1980.065 E(IMPR)=100.115 E(VDW )=1243.795 E(ELEC)=-26767.595 | | E(HARM)=0.000 E(CDIH)=0.496 E(NOE )=4.107 E(SANI)=83.068 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22582.216 grad(E)=3.315 E(BOND)=583.190 E(ANGL)=199.962 | | E(DIHE)=1980.081 E(IMPR)=84.763 E(VDW )=1245.519 E(ELEC)=-26763.486 | | E(HARM)=0.000 E(CDIH)=0.488 E(NOE )=4.123 E(SANI)=83.141 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22586.766 grad(E)=2.260 E(BOND)=583.262 E(ANGL)=199.302 | | E(DIHE)=1980.107 E(IMPR)=83.783 E(VDW )=1244.651 E(ELEC)=-26765.562 | | E(HARM)=0.000 E(CDIH)=0.497 E(NOE )=4.112 E(SANI)=83.083 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22589.340 grad(E)=2.581 E(BOND)=584.306 E(ANGL)=199.589 | | E(DIHE)=1980.156 E(IMPR)=84.247 E(VDW )=1243.432 E(ELEC)=-26768.681 | | E(HARM)=0.000 E(CDIH)=0.513 E(NOE )=4.097 E(SANI)=83.001 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22594.510 grad(E)=3.125 E(BOND)=584.339 E(ANGL)=198.854 | | E(DIHE)=1980.055 E(IMPR)=84.685 E(VDW )=1242.181 E(ELEC)=-26772.160 | | E(HARM)=0.000 E(CDIH)=0.534 E(NOE )=4.085 E(SANI)=82.917 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22594.748 grad(E)=3.882 E(BOND)=584.465 E(ANGL)=198.795 | | E(DIHE)=1980.029 E(IMPR)=85.657 E(VDW )=1241.870 E(ELEC)=-26773.080 | | E(HARM)=0.000 E(CDIH)=0.540 E(NOE )=4.082 E(SANI)=82.895 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22600.893 grad(E)=2.999 E(BOND)=584.812 E(ANGL)=198.327 | | E(DIHE)=1979.953 E(IMPR)=85.520 E(VDW )=1240.389 E(ELEC)=-26777.343 | | E(HARM)=0.000 E(CDIH)=0.563 E(NOE )=4.072 E(SANI)=82.814 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22601.009 grad(E)=3.410 E(BOND)=584.984 E(ANGL)=198.403 | | E(DIHE)=1979.942 E(IMPR)=86.061 E(VDW )=1240.174 E(ELEC)=-26778.012 | | E(HARM)=0.000 E(CDIH)=0.566 E(NOE )=4.071 E(SANI)=82.802 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22607.854 grad(E)=2.066 E(BOND)=585.120 E(ANGL)=198.459 | | E(DIHE)=1979.743 E(IMPR)=84.573 E(VDW )=1239.004 E(ELEC)=-26782.160 | | E(HARM)=0.000 E(CDIH)=0.583 E(NOE )=4.069 E(SANI)=82.756 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22609.345 grad(E)=2.514 E(BOND)=585.867 E(ANGL)=199.250 | | E(DIHE)=1979.604 E(IMPR)=85.482 E(VDW )=1238.251 E(ELEC)=-26785.190 | | E(HARM)=0.000 E(CDIH)=0.596 E(NOE )=4.069 E(SANI)=82.725 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22616.318 grad(E)=1.895 E(BOND)=585.174 E(ANGL)=198.642 | | E(DIHE)=1979.583 E(IMPR)=84.516 E(VDW )=1237.312 E(ELEC)=-26788.953 | | E(HARM)=0.000 E(CDIH)=0.595 E(NOE )=4.073 E(SANI)=82.739 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22619.459 grad(E)=2.811 E(BOND)=585.959 E(ANGL)=199.757 | | E(DIHE)=1979.569 E(IMPR)=85.130 E(VDW )=1236.352 E(ELEC)=-26793.671 | | E(HARM)=0.000 E(CDIH)=0.597 E(NOE )=4.082 E(SANI)=82.765 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22602.238 grad(E)=13.244 E(BOND)=588.589 E(ANGL)=201.238 | | E(DIHE)=1979.410 E(IMPR)=107.568 E(VDW )=1234.958 E(ELEC)=-26801.566 | | E(HARM)=0.000 E(CDIH)=0.618 E(NOE )=4.098 E(SANI)=82.849 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22622.189 grad(E)=2.978 E(BOND)=586.162 E(ANGL)=199.685 | | E(DIHE)=1979.522 E(IMPR)=84.886 E(VDW )=1235.893 E(ELEC)=-26795.810 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=4.085 E(SANI)=82.784 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22626.433 grad(E)=1.981 E(BOND)=586.119 E(ANGL)=198.937 | | E(DIHE)=1979.479 E(IMPR)=83.606 E(VDW )=1235.431 E(ELEC)=-26797.516 | | E(HARM)=0.000 E(CDIH)=0.612 E(NOE )=4.087 E(SANI)=82.811 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22628.325 grad(E)=2.374 E(BOND)=586.737 E(ANGL)=198.800 | | E(DIHE)=1979.432 E(IMPR)=83.837 E(VDW )=1234.946 E(ELEC)=-26799.639 | | E(HARM)=0.000 E(CDIH)=0.623 E(NOE )=4.090 E(SANI)=82.848 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22632.499 grad(E)=1.930 E(BOND)=587.182 E(ANGL)=197.932 | | E(DIHE)=1979.234 E(IMPR)=82.754 E(VDW )=1234.410 E(ELEC)=-26801.652 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=4.092 E(SANI)=82.913 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22632.526 grad(E)=2.082 E(BOND)=587.267 E(ANGL)=197.920 | | E(DIHE)=1979.217 E(IMPR)=82.879 E(VDW )=1234.369 E(ELEC)=-26801.828 | | E(HARM)=0.000 E(CDIH)=0.638 E(NOE )=4.093 E(SANI)=82.919 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22635.635 grad(E)=3.279 E(BOND)=587.073 E(ANGL)=196.630 | | E(DIHE)=1979.044 E(IMPR)=83.475 E(VDW )=1233.980 E(ELEC)=-26803.562 | | E(HARM)=0.000 E(CDIH)=0.651 E(NOE )=4.096 E(SANI)=82.977 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.638 grad(E)=3.187 E(BOND)=587.068 E(ANGL)=196.650 | | E(DIHE)=1979.049 E(IMPR)=83.396 E(VDW )=1233.989 E(ELEC)=-26803.513 | | E(HARM)=0.000 E(CDIH)=0.650 E(NOE )=4.096 E(SANI)=82.976 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.730 grad(E)=1.763 E(BOND)=586.955 E(ANGL)=195.828 | | E(DIHE)=1978.959 E(IMPR)=82.294 E(VDW )=1233.594 E(ELEC)=-26805.155 | | E(HARM)=0.000 E(CDIH)=0.661 E(NOE )=4.102 E(SANI)=83.033 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22640.181 grad(E)=2.085 E(BOND)=587.134 E(ANGL)=195.753 | | E(DIHE)=1978.921 E(IMPR)=82.643 E(VDW )=1233.445 E(ELEC)=-26805.908 | | E(HARM)=0.000 E(CDIH)=0.666 E(NOE )=4.105 E(SANI)=83.061 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-22643.397 grad(E)=1.852 E(BOND)=586.497 E(ANGL)=195.094 | | E(DIHE)=1978.851 E(IMPR)=82.240 E(VDW )=1233.236 E(ELEC)=-26807.163 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=4.111 E(SANI)=83.061 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22646.266 grad(E)=3.659 E(BOND)=586.024 E(ANGL)=194.656 | | E(DIHE)=1978.709 E(IMPR)=83.446 E(VDW )=1232.912 E(ELEC)=-26809.905 | | E(HARM)=0.000 E(CDIH)=0.699 E(NOE )=4.127 E(SANI)=83.066 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-22648.004 grad(E)=4.524 E(BOND)=586.549 E(ANGL)=195.751 | | E(DIHE)=1978.531 E(IMPR)=84.268 E(VDW )=1232.892 E(ELEC)=-26813.930 | | E(HARM)=0.000 E(CDIH)=0.739 E(NOE )=4.155 E(SANI)=83.040 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22649.815 grad(E)=2.182 E(BOND)=586.032 E(ANGL)=194.975 | | E(DIHE)=1978.602 E(IMPR)=82.066 E(VDW )=1232.852 E(ELEC)=-26812.256 | | E(HARM)=0.000 E(CDIH)=0.722 E(NOE )=4.142 E(SANI)=83.049 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22651.970 grad(E)=1.731 E(BOND)=585.583 E(ANGL)=194.563 | | E(DIHE)=1978.537 E(IMPR)=81.678 E(VDW )=1232.885 E(ELEC)=-26813.118 | | E(HARM)=0.000 E(CDIH)=0.730 E(NOE )=4.146 E(SANI)=83.026 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22654.562 grad(E)=2.252 E(BOND)=584.970 E(ANGL)=194.257 | | E(DIHE)=1978.363 E(IMPR)=82.457 E(VDW )=1233.069 E(ELEC)=-26815.553 | | E(HARM)=0.000 E(CDIH)=0.754 E(NOE )=4.158 E(SANI)=82.964 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-22658.315 grad(E)=1.983 E(BOND)=584.524 E(ANGL)=194.438 | | E(DIHE)=1978.116 E(IMPR)=81.891 E(VDW )=1233.703 E(ELEC)=-26818.785 | | E(HARM)=0.000 E(CDIH)=0.780 E(NOE )=4.163 E(SANI)=82.856 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22658.487 grad(E)=1.607 E(BOND)=584.446 E(ANGL)=194.211 | | E(DIHE)=1978.156 E(IMPR)=81.541 E(VDW )=1233.575 E(ELEC)=-26818.227 | | E(HARM)=0.000 E(CDIH)=0.775 E(NOE )=4.162 E(SANI)=82.874 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-22661.358 grad(E)=1.645 E(BOND)=583.814 E(ANGL)=193.352 | | E(DIHE)=1978.033 E(IMPR)=81.492 E(VDW )=1233.820 E(ELEC)=-26819.622 | | E(HARM)=0.000 E(CDIH)=0.768 E(NOE )=4.150 E(SANI)=82.835 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-22662.178 grad(E)=2.719 E(BOND)=583.705 E(ANGL)=193.105 | | E(DIHE)=1977.929 E(IMPR)=82.168 E(VDW )=1234.076 E(ELEC)=-26820.864 | | E(HARM)=0.000 E(CDIH)=0.762 E(NOE )=4.139 E(SANI)=82.802 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-22662.443 grad(E)=3.973 E(BOND)=584.163 E(ANGL)=193.403 | | E(DIHE)=1977.638 E(IMPR)=83.683 E(VDW )=1234.800 E(ELEC)=-26823.724 | | E(HARM)=0.000 E(CDIH)=0.757 E(NOE )=4.110 E(SANI)=82.727 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22664.092 grad(E)=1.633 E(BOND)=583.739 E(ANGL)=193.017 | | E(DIHE)=1977.776 E(IMPR)=81.649 E(VDW )=1234.431 E(ELEC)=-26822.348 | | E(HARM)=0.000 E(CDIH)=0.759 E(NOE )=4.124 E(SANI)=82.762 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-22665.325 grad(E)=1.443 E(BOND)=583.475 E(ANGL)=192.670 | | E(DIHE)=1977.743 E(IMPR)=81.500 E(VDW )=1234.546 E(ELEC)=-26822.882 | | E(HARM)=0.000 E(CDIH)=0.761 E(NOE )=4.114 E(SANI)=82.748 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-22668.333 grad(E)=2.523 E(BOND)=582.930 E(ANGL)=192.010 | | E(DIHE)=1977.584 E(IMPR)=82.094 E(VDW )=1235.262 E(ELEC)=-26825.725 | | E(HARM)=0.000 E(CDIH)=0.773 E(NOE )=4.063 E(SANI)=82.675 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22666.314 grad(E)=5.829 E(BOND)=583.438 E(ANGL)=192.673 | | E(DIHE)=1977.435 E(IMPR)=85.868 E(VDW )=1236.264 E(ELEC)=-26829.387 | | E(HARM)=0.000 E(CDIH)=0.782 E(NOE )=4.003 E(SANI)=82.610 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22670.047 grad(E)=1.849 E(BOND)=582.915 E(ANGL)=191.987 | | E(DIHE)=1977.520 E(IMPR)=81.636 E(VDW )=1235.639 E(ELEC)=-26827.207 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=4.038 E(SANI)=82.648 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-22671.631 grad(E)=1.493 E(BOND)=582.719 E(ANGL)=191.703 | | E(DIHE)=1977.490 E(IMPR)=81.305 E(VDW )=1235.899 E(ELEC)=-26828.181 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=4.024 E(SANI)=82.633 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22673.762 grad(E)=1.935 E(BOND)=582.707 E(ANGL)=191.502 | | E(DIHE)=1977.403 E(IMPR)=81.706 E(VDW )=1236.782 E(ELEC)=-26831.212 | | E(HARM)=0.000 E(CDIH)=0.780 E(NOE )=3.981 E(SANI)=82.588 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22676.770 grad(E)=1.877 E(BOND)=583.344 E(ANGL)=191.924 | | E(DIHE)=1977.366 E(IMPR)=81.300 E(VDW )=1238.043 E(ELEC)=-26835.968 | | E(HARM)=0.000 E(CDIH)=0.772 E(NOE )=3.930 E(SANI)=82.518 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22676.884 grad(E)=1.558 E(BOND)=583.136 E(ANGL)=191.722 | | E(DIHE)=1977.370 E(IMPR)=81.029 E(VDW )=1237.828 E(ELEC)=-26835.209 | | E(HARM)=0.000 E(CDIH)=0.774 E(NOE )=3.938 E(SANI)=82.529 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22678.947 grad(E)=2.546 E(BOND)=583.259 E(ANGL)=191.723 | | E(DIHE)=1977.311 E(IMPR)=81.184 E(VDW )=1238.666 E(ELEC)=-26838.229 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=3.914 E(SANI)=82.448 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22678.950 grad(E)=2.647 E(BOND)=583.275 E(ANGL)=191.737 | | E(DIHE)=1977.309 E(IMPR)=81.245 E(VDW )=1238.702 E(ELEC)=-26838.352 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=3.913 E(SANI)=82.445 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-22681.337 grad(E)=1.343 E(BOND)=583.741 E(ANGL)=192.203 | | E(DIHE)=1977.204 E(IMPR)=80.580 E(VDW )=1239.620 E(ELEC)=-26841.710 | | E(HARM)=0.000 E(CDIH)=0.783 E(NOE )=3.889 E(SANI)=82.352 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22681.395 grad(E)=1.499 E(BOND)=583.888 E(ANGL)=192.368 | | E(DIHE)=1977.186 E(IMPR)=80.688 E(VDW )=1239.795 E(ELEC)=-26842.325 | | E(HARM)=0.000 E(CDIH)=0.784 E(NOE )=3.885 E(SANI)=82.336 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-22682.758 grad(E)=1.294 E(BOND)=583.776 E(ANGL)=192.170 | | E(DIHE)=1977.135 E(IMPR)=80.564 E(VDW )=1240.117 E(ELEC)=-26843.473 | | E(HARM)=0.000 E(CDIH)=0.784 E(NOE )=3.876 E(SANI)=82.294 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-22685.144 grad(E)=2.249 E(BOND)=584.048 E(ANGL)=192.219 | | E(DIHE)=1976.945 E(IMPR)=81.403 E(VDW )=1241.477 E(ELEC)=-26847.993 | | E(HARM)=0.000 E(CDIH)=0.784 E(NOE )=3.841 E(SANI)=82.132 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-22685.061 grad(E)=4.682 E(BOND)=585.328 E(ANGL)=192.716 | | E(DIHE)=1976.677 E(IMPR)=83.939 E(VDW )=1243.431 E(ELEC)=-26853.681 | | E(HARM)=0.000 E(CDIH)=0.770 E(NOE )=3.802 E(SANI)=81.958 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22686.997 grad(E)=2.050 E(BOND)=584.470 E(ANGL)=192.193 | | E(DIHE)=1976.809 E(IMPR)=81.284 E(VDW )=1242.415 E(ELEC)=-26850.810 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.821 E(SANI)=82.045 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-22689.068 grad(E)=1.397 E(BOND)=584.643 E(ANGL)=191.793 | | E(DIHE)=1976.743 E(IMPR)=81.063 E(VDW )=1243.134 E(ELEC)=-26853.005 | | E(HARM)=0.000 E(CDIH)=0.755 E(NOE )=3.804 E(SANI)=82.002 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22689.345 grad(E)=1.810 E(BOND)=584.846 E(ANGL)=191.697 | | E(DIHE)=1976.710 E(IMPR)=81.508 E(VDW )=1243.526 E(ELEC)=-26854.151 | | E(HARM)=0.000 E(CDIH)=0.744 E(NOE )=3.796 E(SANI)=81.980 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22691.934 grad(E)=1.113 E(BOND)=585.137 E(ANGL)=191.222 | | E(DIHE)=1976.626 E(IMPR)=80.974 E(VDW )=1244.437 E(ELEC)=-26856.794 | | E(HARM)=0.000 E(CDIH)=0.715 E(NOE )=3.778 E(SANI)=81.969 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22692.523 grad(E)=1.333 E(BOND)=585.700 E(ANGL)=191.286 | | E(DIHE)=1976.568 E(IMPR)=81.120 E(VDW )=1245.165 E(ELEC)=-26858.788 | | E(HARM)=0.000 E(CDIH)=0.695 E(NOE )=3.766 E(SANI)=81.963 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-22693.668 grad(E)=3.005 E(BOND)=585.636 E(ANGL)=191.178 | | E(DIHE)=1976.417 E(IMPR)=82.112 E(VDW )=1245.992 E(ELEC)=-26861.448 | | E(HARM)=0.000 E(CDIH)=0.700 E(NOE )=3.752 E(SANI)=81.992 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22693.796 grad(E)=2.270 E(BOND)=585.609 E(ANGL)=191.152 | | E(DIHE)=1976.453 E(IMPR)=81.572 E(VDW )=1245.788 E(ELEC)=-26860.809 | | E(HARM)=0.000 E(CDIH)=0.699 E(NOE )=3.755 E(SANI)=81.985 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-22695.675 grad(E)=1.315 E(BOND)=585.616 E(ANGL)=191.353 | | E(DIHE)=1976.377 E(IMPR)=80.872 E(VDW )=1246.436 E(ELEC)=-26862.796 | | E(HARM)=0.000 E(CDIH)=0.707 E(NOE )=3.746 E(SANI)=82.013 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22696.226 grad(E)=1.360 E(BOND)=585.891 E(ANGL)=191.873 | | E(DIHE)=1976.312 E(IMPR)=80.751 E(VDW )=1247.052 E(ELEC)=-26864.599 | | E(HARM)=0.000 E(CDIH)=0.716 E(NOE )=3.737 E(SANI)=82.041 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22697.642 grad(E)=1.122 E(BOND)=585.880 E(ANGL)=191.757 | | E(DIHE)=1976.259 E(IMPR)=80.553 E(VDW )=1247.477 E(ELEC)=-26866.069 | | E(HARM)=0.000 E(CDIH)=0.713 E(NOE )=3.733 E(SANI)=82.056 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22698.903 grad(E)=1.870 E(BOND)=586.224 E(ANGL)=191.938 | | E(DIHE)=1976.151 E(IMPR)=81.087 E(VDW )=1248.456 E(ELEC)=-26869.279 | | E(HARM)=0.000 E(CDIH)=0.707 E(NOE )=3.723 E(SANI)=82.091 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-22700.520 grad(E)=2.827 E(BOND)=587.072 E(ANGL)=192.364 | | E(DIHE)=1976.038 E(IMPR)=81.359 E(VDW )=1249.874 E(ELEC)=-26873.761 | | E(HARM)=0.000 E(CDIH)=0.681 E(NOE )=3.717 E(SANI)=82.137 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22700.820 grad(E)=1.968 E(BOND)=586.714 E(ANGL)=192.085 | | E(DIHE)=1976.068 E(IMPR)=80.820 E(VDW )=1249.457 E(ELEC)=-26872.492 | | E(HARM)=0.000 E(CDIH)=0.688 E(NOE )=3.718 E(SANI)=82.123 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-22701.895 grad(E)=2.255 E(BOND)=587.123 E(ANGL)=192.295 | | E(DIHE)=1975.948 E(IMPR)=81.257 E(VDW )=1250.559 E(ELEC)=-26875.602 | | E(HARM)=0.000 E(CDIH)=0.670 E(NOE )=3.719 E(SANI)=82.135 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22702.152 grad(E)=1.472 E(BOND)=586.943 E(ANGL)=192.170 | | E(DIHE)=1975.984 E(IMPR)=80.666 E(VDW )=1250.215 E(ELEC)=-26874.654 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=3.719 E(SANI)=82.131 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-22703.436 grad(E)=1.183 E(BOND)=586.735 E(ANGL)=191.959 | | E(DIHE)=1975.938 E(IMPR)=80.527 E(VDW )=1250.558 E(ELEC)=-26875.668 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=3.722 E(SANI)=82.124 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22705.089 grad(E)=1.528 E(BOND)=586.757 E(ANGL)=192.072 | | E(DIHE)=1975.810 E(IMPR)=80.835 E(VDW )=1251.654 E(ELEC)=-26878.705 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=3.732 E(SANI)=82.104 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-22699.877 grad(E)=7.307 E(BOND)=586.824 E(ANGL)=192.398 | | E(DIHE)=1975.678 E(IMPR)=87.526 E(VDW )=1253.278 E(ELEC)=-26882.016 | | E(HARM)=0.000 E(CDIH)=0.656 E(NOE )=3.743 E(SANI)=82.034 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22705.867 grad(E)=1.621 E(BOND)=586.646 E(ANGL)=192.021 | | E(DIHE)=1975.773 E(IMPR)=80.737 E(VDW )=1252.067 E(ELEC)=-26879.584 | | E(HARM)=0.000 E(CDIH)=0.653 E(NOE )=3.735 E(SANI)=82.085 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-22707.137 grad(E)=1.158 E(BOND)=586.383 E(ANGL)=191.797 | | E(DIHE)=1975.685 E(IMPR)=80.508 E(VDW )=1252.515 E(ELEC)=-26880.477 | | E(HARM)=0.000 E(CDIH)=0.660 E(NOE )=3.736 E(SANI)=82.056 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22707.984 grad(E)=1.342 E(BOND)=586.211 E(ANGL)=191.751 | | E(DIHE)=1975.537 E(IMPR)=80.791 E(VDW )=1253.319 E(ELEC)=-26882.013 | | E(HARM)=0.000 E(CDIH)=0.672 E(NOE )=3.739 E(SANI)=82.009 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-22709.547 grad(E)=1.172 E(BOND)=585.894 E(ANGL)=191.535 | | E(DIHE)=1975.440 E(IMPR)=80.583 E(VDW )=1254.270 E(ELEC)=-26883.671 | | E(HARM)=0.000 E(CDIH)=0.681 E(NOE )=3.737 E(SANI)=81.983 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22709.561 grad(E)=1.278 E(BOND)=585.885 E(ANGL)=191.540 | | E(DIHE)=1975.430 E(IMPR)=80.655 E(VDW )=1254.372 E(ELEC)=-26883.843 | | E(HARM)=0.000 E(CDIH)=0.681 E(NOE )=3.737 E(SANI)=81.981 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-22711.330 grad(E)=1.207 E(BOND)=585.444 E(ANGL)=191.296 | | E(DIHE)=1975.422 E(IMPR)=80.458 E(VDW )=1255.318 E(ELEC)=-26885.683 | | E(HARM)=0.000 E(CDIH)=0.677 E(NOE )=3.732 E(SANI)=82.006 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22711.438 grad(E)=1.517 E(BOND)=585.399 E(ANGL)=191.330 | | E(DIHE)=1975.422 E(IMPR)=80.628 E(VDW )=1255.627 E(ELEC)=-26886.264 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=3.730 E(SANI)=82.015 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-22710.074 grad(E)=4.580 E(BOND)=585.144 E(ANGL)=191.564 | | E(DIHE)=1975.415 E(IMPR)=83.114 E(VDW )=1256.946 E(ELEC)=-26888.733 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=3.725 E(SANI)=82.083 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22712.127 grad(E)=1.417 E(BOND)=585.222 E(ANGL)=191.315 | | E(DIHE)=1975.418 E(IMPR)=80.548 E(VDW )=1256.101 E(ELEC)=-26887.170 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.728 E(SANI)=82.040 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-22713.156 grad(E)=1.104 E(BOND)=584.981 E(ANGL)=191.227 | | E(DIHE)=1975.374 E(IMPR)=80.358 E(VDW )=1256.541 E(ELEC)=-26888.102 | | E(HARM)=0.000 E(CDIH)=0.672 E(NOE )=3.727 E(SANI)=82.066 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22714.340 grad(E)=1.209 E(BOND)=584.749 E(ANGL)=191.525 | | E(DIHE)=1975.260 E(IMPR)=80.445 E(VDW )=1257.786 E(ELEC)=-26890.641 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.726 E(SANI)=82.140 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22714.095 grad(E)=3.714 E(BOND)=584.915 E(ANGL)=191.459 | | E(DIHE)=1975.161 E(IMPR)=82.088 E(VDW )=1259.018 E(ELEC)=-26893.329 | | E(HARM)=0.000 E(CDIH)=0.672 E(NOE )=3.731 E(SANI)=82.189 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22715.074 grad(E)=1.629 E(BOND)=584.745 E(ANGL)=191.389 | | E(DIHE)=1975.213 E(IMPR)=80.557 E(VDW )=1258.349 E(ELEC)=-26891.889 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.728 E(SANI)=82.162 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22716.224 grad(E)=1.076 E(BOND)=584.792 E(ANGL)=191.134 | | E(DIHE)=1975.194 E(IMPR)=80.367 E(VDW )=1258.853 E(ELEC)=-26893.148 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.732 E(SANI)=82.182 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22716.769 grad(E)=1.192 E(BOND)=585.063 E(ANGL)=191.097 | | E(DIHE)=1975.173 E(IMPR)=80.546 E(VDW )=1259.533 E(ELEC)=-26894.797 | | E(HARM)=0.000 E(CDIH)=0.670 E(NOE )=3.737 E(SANI)=82.209 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-22717.862 grad(E)=0.987 E(BOND)=585.226 E(ANGL)=190.899 | | E(DIHE)=1975.131 E(IMPR)=80.431 E(VDW )=1260.193 E(ELEC)=-26896.366 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.743 E(SANI)=82.211 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22717.937 grad(E)=1.232 E(BOND)=585.315 E(ANGL)=190.876 | | E(DIHE)=1975.117 E(IMPR)=80.601 E(VDW )=1260.421 E(ELEC)=-26896.896 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.745 E(SANI)=82.213 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-22719.556 grad(E)=0.929 E(BOND)=585.397 E(ANGL)=190.673 | | E(DIHE)=1975.045 E(IMPR)=80.357 E(VDW )=1261.350 E(ELEC)=-26898.988 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=3.754 E(SANI)=82.181 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22719.840 grad(E)=1.256 E(BOND)=585.627 E(ANGL)=190.772 | | E(DIHE)=1975.003 E(IMPR)=80.505 E(VDW )=1261.956 E(ELEC)=-26900.306 | | E(HARM)=0.000 E(CDIH)=0.680 E(NOE )=3.761 E(SANI)=82.162 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-22718.220 grad(E)=5.003 E(BOND)=585.911 E(ANGL)=191.145 | | E(DIHE)=1974.943 E(IMPR)=83.404 E(VDW )=1263.609 E(ELEC)=-26903.741 | | E(HARM)=0.000 E(CDIH)=0.697 E(NOE )=3.774 E(SANI)=82.039 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22720.508 grad(E)=1.592 E(BOND)=585.634 E(ANGL)=190.790 | | E(DIHE)=1974.980 E(IMPR)=80.508 E(VDW )=1262.523 E(ELEC)=-26901.511 | | E(HARM)=0.000 E(CDIH)=0.685 E(NOE )=3.765 E(SANI)=82.118 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-22721.582 grad(E)=1.074 E(BOND)=585.597 E(ANGL)=190.824 | | E(DIHE)=1974.963 E(IMPR)=80.185 E(VDW )=1263.073 E(ELEC)=-26902.747 | | E(HARM)=0.000 E(CDIH)=0.690 E(NOE )=3.768 E(SANI)=82.064 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22722.216 grad(E)=1.064 E(BOND)=585.793 E(ANGL)=191.185 | | E(DIHE)=1974.942 E(IMPR)=80.127 E(VDW )=1263.957 E(ELEC)=-26904.675 | | E(HARM)=0.000 E(CDIH)=0.699 E(NOE )=3.774 E(SANI)=81.982 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-22723.065 grad(E)=1.474 E(BOND)=585.857 E(ANGL)=191.101 | | E(DIHE)=1974.925 E(IMPR)=80.105 E(VDW )=1264.543 E(ELEC)=-26906.006 | | E(HARM)=0.000 E(CDIH)=0.691 E(NOE )=3.774 E(SANI)=81.946 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22723.088 grad(E)=1.740 E(BOND)=585.888 E(ANGL)=191.108 | | E(DIHE)=1974.922 E(IMPR)=80.199 E(VDW )=1264.660 E(ELEC)=-26906.267 | | E(HARM)=0.000 E(CDIH)=0.689 E(NOE )=3.774 E(SANI)=81.939 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-22724.255 grad(E)=0.964 E(BOND)=586.086 E(ANGL)=191.109 | | E(DIHE)=1974.869 E(IMPR)=79.851 E(VDW )=1265.422 E(ELEC)=-26907.950 | | E(HARM)=0.000 E(CDIH)=0.679 E(NOE )=3.773 E(SANI)=81.906 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22724.405 grad(E)=1.108 E(BOND)=586.277 E(ANGL)=191.218 | | E(DIHE)=1974.844 E(IMPR)=79.908 E(VDW )=1265.820 E(ELEC)=-26908.807 | | E(HARM)=0.000 E(CDIH)=0.674 E(NOE )=3.772 E(SANI)=81.890 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-22725.169 grad(E)=0.803 E(BOND)=586.399 E(ANGL)=191.069 | | E(DIHE)=1974.849 E(IMPR)=79.737 E(VDW )=1266.230 E(ELEC)=-26909.794 | | E(HARM)=0.000 E(CDIH)=0.674 E(NOE )=3.772 E(SANI)=81.895 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22725.410 grad(E)=1.085 E(BOND)=586.580 E(ANGL)=191.003 | | E(DIHE)=1974.855 E(IMPR)=79.916 E(VDW )=1266.632 E(ELEC)=-26910.741 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.771 E(SANI)=81.901 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22726.750 grad(E)=0.828 E(BOND)=586.765 E(ANGL)=190.765 | | E(DIHE)=1974.866 E(IMPR)=79.801 E(VDW )=1267.344 E(ELEC)=-26912.688 | | E(HARM)=0.000 E(CDIH)=0.689 E(NOE )=3.774 E(SANI)=81.934 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22727.001 grad(E)=1.122 E(BOND)=587.050 E(ANGL)=190.810 | | E(DIHE)=1974.876 E(IMPR)=79.970 E(VDW )=1267.832 E(ELEC)=-26913.971 | | E(HARM)=0.000 E(CDIH)=0.700 E(NOE )=3.775 E(SANI)=81.956 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22726.232 grad(E)=4.277 E(BOND)=587.290 E(ANGL)=190.995 | | E(DIHE)=1974.833 E(IMPR)=82.248 E(VDW )=1268.920 E(ELEC)=-26917.007 | | E(HARM)=0.000 E(CDIH)=0.726 E(NOE )=3.789 E(SANI)=81.973 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22727.642 grad(E)=1.619 E(BOND)=587.072 E(ANGL)=190.791 | | E(DIHE)=1974.857 E(IMPR)=80.119 E(VDW )=1268.259 E(ELEC)=-26915.194 | | E(HARM)=0.000 E(CDIH)=0.710 E(NOE )=3.781 E(SANI)=81.963 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-22728.667 grad(E)=1.080 E(BOND)=587.066 E(ANGL)=190.829 | | E(DIHE)=1974.807 E(IMPR)=79.939 E(VDW )=1268.676 E(ELEC)=-26916.453 | | E(HARM)=0.000 E(CDIH)=0.719 E(NOE )=3.788 E(SANI)=81.961 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22729.247 grad(E)=1.048 E(BOND)=587.297 E(ANGL)=191.201 | | E(DIHE)=1974.736 E(IMPR)=80.039 E(VDW )=1269.335 E(ELEC)=-26918.346 | | E(HARM)=0.000 E(CDIH)=0.732 E(NOE )=3.799 E(SANI)=81.959 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-22730.135 grad(E)=1.016 E(BOND)=587.217 E(ANGL)=191.063 | | E(DIHE)=1974.676 E(IMPR)=80.021 E(VDW )=1269.763 E(ELEC)=-26919.356 | | E(HARM)=0.000 E(CDIH)=0.726 E(NOE )=3.807 E(SANI)=81.948 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22730.294 grad(E)=1.487 E(BOND)=587.223 E(ANGL)=191.040 | | E(DIHE)=1974.638 E(IMPR)=80.285 E(VDW )=1270.046 E(ELEC)=-26920.003 | | E(HARM)=0.000 E(CDIH)=0.722 E(NOE )=3.812 E(SANI)=81.941 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-22731.217 grad(E)=1.605 E(BOND)=587.237 E(ANGL)=190.908 | | E(DIHE)=1974.581 E(IMPR)=80.358 E(VDW )=1270.705 E(ELEC)=-26921.463 | | E(HARM)=0.000 E(CDIH)=0.705 E(NOE )=3.825 E(SANI)=81.929 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22731.231 grad(E)=1.432 E(BOND)=587.217 E(ANGL)=190.900 | | E(DIHE)=1974.586 E(IMPR)=80.281 E(VDW )=1270.632 E(ELEC)=-26921.307 | | E(HARM)=0.000 E(CDIH)=0.706 E(NOE )=3.823 E(SANI)=81.930 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-22732.176 grad(E)=0.890 E(BOND)=587.262 E(ANGL)=190.826 | | E(DIHE)=1974.539 E(IMPR)=79.989 E(VDW )=1271.223 E(ELEC)=-26922.460 | | E(HARM)=0.000 E(CDIH)=0.694 E(NOE )=3.833 E(SANI)=81.919 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22732.185 grad(E)=0.964 E(BOND)=587.280 E(ANGL)=190.834 | | E(DIHE)=1974.534 E(IMPR)=80.019 E(VDW )=1271.288 E(ELEC)=-26922.585 | | E(HARM)=0.000 E(CDIH)=0.693 E(NOE )=3.834 E(SANI)=81.918 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22732.891 grad(E)=0.815 E(BOND)=587.153 E(ANGL)=190.656 | | E(DIHE)=1974.524 E(IMPR)=79.960 E(VDW )=1271.542 E(ELEC)=-26923.172 | | E(HARM)=0.000 E(CDIH)=0.693 E(NOE )=3.835 E(SANI)=81.918 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22733.652 grad(E)=1.360 E(BOND)=587.129 E(ANGL)=190.579 | | E(DIHE)=1974.505 E(IMPR)=80.136 E(VDW )=1272.230 E(ELEC)=-26924.684 | | E(HARM)=0.000 E(CDIH)=0.694 E(NOE )=3.840 E(SANI)=81.919 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-22731.827 grad(E)=4.435 E(BOND)=587.419 E(ANGL)=190.810 | | E(DIHE)=1974.480 E(IMPR)=82.522 E(VDW )=1273.243 E(ELEC)=-26926.774 | | E(HARM)=0.000 E(CDIH)=0.698 E(NOE )=3.844 E(SANI)=81.931 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22734.104 grad(E)=1.052 E(BOND)=587.154 E(ANGL)=190.575 | | E(DIHE)=1974.496 E(IMPR)=80.009 E(VDW )=1272.532 E(ELEC)=-26925.329 | | E(HARM)=0.000 E(CDIH)=0.695 E(NOE )=3.841 E(SANI)=81.922 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-22734.573 grad(E)=0.876 E(BOND)=587.103 E(ANGL)=190.490 | | E(DIHE)=1974.462 E(IMPR)=79.946 E(VDW )=1272.713 E(ELEC)=-26925.750 | | E(HARM)=0.000 E(CDIH)=0.695 E(NOE )=3.841 E(SANI)=81.926 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22735.394 grad(E)=0.924 E(BOND)=587.183 E(ANGL)=190.522 | | E(DIHE)=1974.337 E(IMPR)=80.039 E(VDW )=1273.453 E(ELEC)=-26927.408 | | E(HARM)=0.000 E(CDIH)=0.696 E(NOE )=3.840 E(SANI)=81.943 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-22736.040 grad(E)=1.357 E(BOND)=587.229 E(ANGL)=190.591 | | E(DIHE)=1974.291 E(IMPR)=80.187 E(VDW )=1274.188 E(ELEC)=-26929.059 | | E(HARM)=0.000 E(CDIH)=0.690 E(NOE )=3.838 E(SANI)=82.005 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22736.122 grad(E)=1.012 E(BOND)=587.187 E(ANGL)=190.537 | | E(DIHE)=1974.302 E(IMPR)=79.977 E(VDW )=1273.999 E(ELEC)=-26928.645 | | E(HARM)=0.000 E(CDIH)=0.691 E(NOE )=3.839 E(SANI)=81.989 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-22736.986 grad(E)=1.227 E(BOND)=587.100 E(ANGL)=190.489 | | E(DIHE)=1974.270 E(IMPR)=79.907 E(VDW )=1274.633 E(ELEC)=-26929.970 | | E(HARM)=0.000 E(CDIH)=0.684 E(NOE )=3.838 E(SANI)=82.063 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22737.017 grad(E)=1.476 E(BOND)=587.109 E(ANGL)=190.516 | | E(DIHE)=1974.263 E(IMPR)=79.985 E(VDW )=1274.781 E(ELEC)=-26930.273 | | E(HARM)=0.000 E(CDIH)=0.683 E(NOE )=3.838 E(SANI)=82.081 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0000 ----------------------- | Etotal =-22737.620 grad(E)=1.309 E(BOND)=587.156 E(ANGL)=190.630 | | E(DIHE)=1974.256 E(IMPR)=80.003 E(VDW )=1275.540 E(ELEC)=-26931.906 | | E(HARM)=0.000 E(CDIH)=0.674 E(NOE )=3.839 E(SANI)=82.187 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22737.692 grad(E)=0.941 E(BOND)=587.116 E(ANGL)=190.566 | | E(DIHE)=1974.258 E(IMPR)=79.849 E(VDW )=1275.350 E(ELEC)=-26931.505 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=3.838 E(SANI)=82.161 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-22738.146 grad(E)=0.790 E(BOND)=587.022 E(ANGL)=190.520 | | E(DIHE)=1974.264 E(IMPR)=79.761 E(VDW )=1275.581 E(ELEC)=-26931.999 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=3.840 E(SANI)=82.190 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22738.799 grad(E)=1.150 E(BOND)=586.899 E(ANGL)=190.636 | | E(DIHE)=1974.289 E(IMPR)=79.834 E(VDW )=1276.367 E(ELEC)=-26933.632 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.846 E(SANI)=82.289 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-22737.792 grad(E)=3.634 E(BOND)=586.970 E(ANGL)=190.769 | | E(DIHE)=1974.228 E(IMPR)=81.694 E(VDW )=1277.450 E(ELEC)=-26935.812 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=3.857 E(SANI)=82.385 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22739.180 grad(E)=1.052 E(BOND)=586.878 E(ANGL)=190.623 | | E(DIHE)=1974.267 E(IMPR)=79.859 E(VDW )=1276.733 E(ELEC)=-26934.382 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.849 E(SANI)=82.322 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-22739.701 grad(E)=0.807 E(BOND)=586.848 E(ANGL)=190.499 | | E(DIHE)=1974.256 E(IMPR)=79.738 E(VDW )=1277.041 E(ELEC)=-26934.939 | | E(HARM)=0.000 E(CDIH)=0.668 E(NOE )=3.853 E(SANI)=82.335 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22740.095 grad(E)=1.063 E(BOND)=586.903 E(ANGL)=190.406 | | E(DIHE)=1974.237 E(IMPR)=79.834 E(VDW )=1277.643 E(ELEC)=-26936.004 | | E(HARM)=0.000 E(CDIH)=0.663 E(NOE )=3.861 E(SANI)=82.362 | ------------------------------------------------------------------------------- NBONDS: found 810555 intra-atom interactions --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-22741.034 grad(E)=0.839 E(BOND)=587.123 E(ANGL)=190.238 | | E(DIHE)=1974.161 E(IMPR)=79.699 E(VDW )=1278.645 E(ELEC)=-26937.791 | | E(HARM)=0.000 E(CDIH)=0.657 E(NOE )=3.875 E(SANI)=82.359 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22741.035 grad(E)=0.858 E(BOND)=587.134 E(ANGL)=190.239 | | E(DIHE)=1974.159 E(IMPR)=79.709 E(VDW )=1278.672 E(ELEC)=-26937.839 | | E(HARM)=0.000 E(CDIH)=0.657 E(NOE )=3.876 E(SANI)=82.359 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22741.840 grad(E)=0.886 E(BOND)=587.254 E(ANGL)=190.162 | | E(DIHE)=1974.208 E(IMPR)=79.685 E(VDW )=1279.279 E(ELEC)=-26939.303 | | E(HARM)=0.000 E(CDIH)=0.656 E(NOE )=3.885 E(SANI)=82.334 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22741.974 grad(E)=1.283 E(BOND)=587.411 E(ANGL)=190.226 | | E(DIHE)=1974.239 E(IMPR)=79.820 E(VDW )=1279.655 E(ELEC)=-26940.191 | | E(HARM)=0.000 E(CDIH)=0.655 E(NOE )=3.892 E(SANI)=82.319 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22741.698 grad(E)=2.560 E(BOND)=587.956 E(ANGL)=190.620 | | E(DIHE)=1974.334 E(IMPR)=80.423 E(VDW )=1280.756 E(ELEC)=-26942.627 | | E(HARM)=0.000 E(CDIH)=0.654 E(NOE )=3.908 E(SANI)=82.278 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22742.383 grad(E)=0.905 E(BOND)=587.605 E(ANGL)=190.345 | | E(DIHE)=1974.280 E(IMPR)=79.657 E(VDW )=1280.130 E(ELEC)=-26941.253 | | E(HARM)=0.000 E(CDIH)=0.654 E(NOE )=3.899 E(SANI)=82.301 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-22742.736 grad(E)=0.803 E(BOND)=587.651 E(ANGL)=190.337 | | E(DIHE)=1974.274 E(IMPR)=79.613 E(VDW )=1280.368 E(ELEC)=-26941.829 | | E(HARM)=0.000 E(CDIH)=0.653 E(NOE )=3.902 E(SANI)=82.295 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-22743.579 grad(E)=1.293 E(BOND)=588.137 E(ANGL)=190.606 | | E(DIHE)=1974.249 E(IMPR)=79.792 E(VDW )=1281.640 E(ELEC)=-26944.838 | | E(HARM)=0.000 E(CDIH)=0.649 E(NOE )=3.918 E(SANI)=82.267 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-22743.279 grad(E)=2.952 E(BOND)=588.956 E(ANGL)=191.132 | | E(DIHE)=1974.266 E(IMPR)=80.574 E(VDW )=1283.237 E(ELEC)=-26948.282 | | E(HARM)=0.000 E(CDIH)=0.643 E(NOE )=3.934 E(SANI)=82.261 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22744.110 grad(E)=1.141 E(BOND)=588.439 E(ANGL)=190.762 | | E(DIHE)=1974.256 E(IMPR)=79.626 E(VDW )=1282.341 E(ELEC)=-26946.369 | | E(HARM)=0.000 E(CDIH)=0.646 E(NOE )=3.925 E(SANI)=82.264 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-22744.735 grad(E)=0.825 E(BOND)=588.588 E(ANGL)=190.736 | | E(DIHE)=1974.231 E(IMPR)=79.515 E(VDW )=1282.931 E(ELEC)=-26947.576 | | E(HARM)=0.000 E(CDIH)=0.645 E(NOE )=3.929 E(SANI)=82.267 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22744.980 grad(E)=1.110 E(BOND)=588.823 E(ANGL)=190.792 | | E(DIHE)=1974.203 E(IMPR)=79.687 E(VDW )=1283.607 E(ELEC)=-26948.939 | | E(HARM)=0.000 E(CDIH)=0.644 E(NOE )=3.934 E(SANI)=82.270 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-22745.975 grad(E)=0.701 E(BOND)=589.117 E(ANGL)=190.745 | | E(DIHE)=1974.195 E(IMPR)=79.463 E(VDW )=1284.798 E(ELEC)=-26951.162 | | E(HARM)=0.000 E(CDIH)=0.645 E(NOE )=3.939 E(SANI)=82.286 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22746.024 grad(E)=0.811 E(BOND)=589.249 E(ANGL)=190.796 | | E(DIHE)=1974.193 E(IMPR)=79.508 E(VDW )=1285.136 E(ELEC)=-26951.784 | | E(HARM)=0.000 E(CDIH)=0.646 E(NOE )=3.941 E(SANI)=82.291 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-22746.753 grad(E)=0.769 E(BOND)=589.186 E(ANGL)=190.668 | | E(DIHE)=1974.245 E(IMPR)=79.362 E(VDW )=1285.905 E(ELEC)=-26953.007 | | E(HARM)=0.000 E(CDIH)=0.657 E(NOE )=3.943 E(SANI)=82.288 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22746.890 grad(E)=1.107 E(BOND)=589.219 E(ANGL)=190.687 | | E(DIHE)=1974.281 E(IMPR)=79.421 E(VDW )=1286.419 E(ELEC)=-26953.813 | | E(HARM)=0.000 E(CDIH)=0.665 E(NOE )=3.945 E(SANI)=82.287 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22746.185 grad(E)=3.023 E(BOND)=589.353 E(ANGL)=190.763 | | E(DIHE)=1974.338 E(IMPR)=80.655 E(VDW )=1287.711 E(ELEC)=-26955.908 | | E(HARM)=0.000 E(CDIH)=0.682 E(NOE )=3.948 E(SANI)=82.273 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22747.197 grad(E)=0.873 E(BOND)=589.227 E(ANGL)=190.663 | | E(DIHE)=1974.301 E(IMPR)=79.398 E(VDW )=1286.874 E(ELEC)=-26954.557 | | E(HARM)=0.000 E(CDIH)=0.671 E(NOE )=3.946 E(SANI)=82.281 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-22747.518 grad(E)=0.726 E(BOND)=589.182 E(ANGL)=190.627 | | E(DIHE)=1974.309 E(IMPR)=79.319 E(VDW )=1287.162 E(ELEC)=-26955.009 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.946 E(SANI)=82.272 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22747.953 grad(E)=0.972 E(BOND)=589.154 E(ANGL)=190.657 | | E(DIHE)=1974.340 E(IMPR)=79.375 E(VDW )=1288.080 E(ELEC)=-26956.431 | | E(HARM)=0.000 E(CDIH)=0.678 E(NOE )=3.948 E(SANI)=82.245 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-22748.346 grad(E)=1.744 E(BOND)=589.174 E(ANGL)=190.841 | | E(DIHE)=1974.261 E(IMPR)=79.776 E(VDW )=1289.328 E(ELEC)=-26958.546 | | E(HARM)=0.000 E(CDIH)=0.677 E(NOE )=3.950 E(SANI)=82.193 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22748.464 grad(E)=1.160 E(BOND)=589.137 E(ANGL)=190.746 | | E(DIHE)=1974.286 E(IMPR)=79.469 E(VDW )=1288.920 E(ELEC)=-26957.859 | | E(HARM)=0.000 E(CDIH)=0.678 E(NOE )=3.950 E(SANI)=82.210 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-22748.994 grad(E)=0.954 E(BOND)=589.128 E(ANGL)=190.857 | | E(DIHE)=1974.263 E(IMPR)=79.520 E(VDW )=1289.736 E(ELEC)=-26959.297 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.950 E(SANI)=82.175 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22748.995 grad(E)=0.987 E(BOND)=589.130 E(ANGL)=190.865 | | E(DIHE)=1974.262 E(IMPR)=79.537 E(VDW )=1289.770 E(ELEC)=-26959.356 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.950 E(SANI)=82.173 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-22749.616 grad(E)=0.733 E(BOND)=589.076 E(ANGL)=190.938 | | E(DIHE)=1974.266 E(IMPR)=79.426 E(VDW )=1290.394 E(ELEC)=-26960.480 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=3.950 E(SANI)=82.145 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22750.071 grad(E)=0.833 E(BOND)=589.148 E(ANGL)=191.277 | | E(DIHE)=1974.275 E(IMPR)=79.521 E(VDW )=1291.570 E(ELEC)=-26962.570 | | E(HARM)=0.000 E(CDIH)=0.663 E(NOE )=3.951 E(SANI)=82.093 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-22751.018 grad(E)=1.149 E(BOND)=588.944 E(ANGL)=191.374 | | E(DIHE)=1974.273 E(IMPR)=79.611 E(VDW )=1292.843 E(ELEC)=-26964.747 | | E(HARM)=0.000 E(CDIH)=0.670 E(NOE )=3.952 E(SANI)=82.062 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22751.109 grad(E)=1.570 E(BOND)=588.927 E(ANGL)=191.497 | | E(DIHE)=1974.274 E(IMPR)=79.797 E(VDW )=1293.383 E(ELEC)=-26965.662 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=3.953 E(SANI)=82.049 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-22751.508 grad(E)=1.880 E(BOND)=588.959 E(ANGL)=192.004 | | E(DIHE)=1974.321 E(IMPR)=79.906 E(VDW )=1295.246 E(ELEC)=-26968.609 | | E(HARM)=0.000 E(CDIH)=0.687 E(NOE )=3.955 E(SANI)=82.023 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22751.752 grad(E)=1.032 E(BOND)=588.902 E(ANGL)=191.760 | | E(DIHE)=1974.302 E(IMPR)=79.570 E(VDW )=1294.531 E(ELEC)=-26967.485 | | E(HARM)=0.000 E(CDIH)=0.682 E(NOE )=3.954 E(SANI)=82.033 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-22752.233 grad(E)=0.898 E(BOND)=588.789 E(ANGL)=191.712 | | E(DIHE)=1974.302 E(IMPR)=79.508 E(VDW )=1294.995 E(ELEC)=-26968.218 | | E(HARM)=0.000 E(CDIH)=0.686 E(NOE )=3.954 E(SANI)=82.038 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22753.251 grad(E)=1.359 E(BOND)=588.539 E(ANGL)=191.805 | | E(DIHE)=1974.307 E(IMPR)=79.816 E(VDW )=1297.204 E(ELEC)=-26971.653 | | E(HARM)=0.000 E(CDIH)=0.710 E(NOE )=3.955 E(SANI)=82.066 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22754.420 grad(E)=1.638 E(BOND)=588.449 E(ANGL)=191.999 | | E(DIHE)=1974.340 E(IMPR)=79.789 E(VDW )=1299.879 E(ELEC)=-26975.691 | | E(HARM)=0.000 E(CDIH)=0.734 E(NOE )=3.953 E(SANI)=82.128 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22754.480 grad(E)=1.331 E(BOND)=588.423 E(ANGL)=191.913 | | E(DIHE)=1974.333 E(IMPR)=79.623 E(VDW )=1299.388 E(ELEC)=-26974.959 | | E(HARM)=0.000 E(CDIH)=0.729 E(NOE )=3.953 E(SANI)=82.116 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22754.842 grad(E)=2.577 E(BOND)=588.394 E(ANGL)=191.835 | | E(DIHE)=1974.307 E(IMPR)=80.446 E(VDW )=1301.571 E(ELEC)=-26978.247 | | E(HARM)=0.000 E(CDIH)=0.740 E(NOE )=3.948 E(SANI)=82.162 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22755.181 grad(E)=1.442 E(BOND)=588.359 E(ANGL)=191.813 | | E(DIHE)=1974.317 E(IMPR)=79.729 E(VDW )=1300.670 E(ELEC)=-26976.898 | | E(HARM)=0.000 E(CDIH)=0.736 E(NOE )=3.950 E(SANI)=82.143 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-22756.320 grad(E)=1.009 E(BOND)=588.315 E(ANGL)=191.607 | | E(DIHE)=1974.331 E(IMPR)=79.472 E(VDW )=1301.942 E(ELEC)=-26978.838 | | E(HARM)=0.000 E(CDIH)=0.737 E(NOE )=3.944 E(SANI)=82.170 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22757.053 grad(E)=1.057 E(BOND)=588.588 E(ANGL)=191.652 | | E(DIHE)=1974.358 E(IMPR)=79.428 E(VDW )=1304.108 E(ELEC)=-26982.082 | | E(HARM)=0.000 E(CDIH)=0.740 E(NOE )=3.936 E(SANI)=82.218 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22757.884 grad(E)=2.101 E(BOND)=588.903 E(ANGL)=191.398 | | E(DIHE)=1974.459 E(IMPR)=79.773 E(VDW )=1305.922 E(ELEC)=-26985.220 | | E(HARM)=0.000 E(CDIH)=0.731 E(NOE )=3.926 E(SANI)=82.226 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22757.902 grad(E)=1.837 E(BOND)=588.848 E(ANGL)=191.414 | | E(DIHE)=1974.446 E(IMPR)=79.638 E(VDW )=1305.691 E(ELEC)=-26984.822 | | E(HARM)=0.000 E(CDIH)=0.732 E(NOE )=3.927 E(SANI)=82.225 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-22759.111 grad(E)=1.011 E(BOND)=589.283 E(ANGL)=191.313 | | E(DIHE)=1974.527 E(IMPR)=79.244 E(VDW )=1307.302 E(ELEC)=-26987.644 | | E(HARM)=0.000 E(CDIH)=0.724 E(NOE )=3.918 E(SANI)=82.222 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22759.379 grad(E)=1.060 E(BOND)=589.749 E(ANGL)=191.412 | | E(DIHE)=1974.590 E(IMPR)=79.244 E(VDW )=1308.514 E(ELEC)=-26989.738 | | E(HARM)=0.000 E(CDIH)=0.718 E(NOE )=3.911 E(SANI)=82.221 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-22760.131 grad(E)=0.829 E(BOND)=589.958 E(ANGL)=191.329 | | E(DIHE)=1974.603 E(IMPR)=79.160 E(VDW )=1309.371 E(ELEC)=-26991.383 | | E(HARM)=0.000 E(CDIH)=0.718 E(NOE )=3.906 E(SANI)=82.209 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22760.603 grad(E)=1.212 E(BOND)=590.433 E(ANGL)=191.338 | | E(DIHE)=1974.627 E(IMPR)=79.486 E(VDW )=1310.792 E(ELEC)=-26994.084 | | E(HARM)=0.000 E(CDIH)=0.718 E(NOE )=3.898 E(SANI)=82.190 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-22761.879 grad(E)=1.034 E(BOND)=591.276 E(ANGL)=191.488 | | E(DIHE)=1974.712 E(IMPR)=79.282 E(VDW )=1313.015 E(ELEC)=-26998.415 | | E(HARM)=0.000 E(CDIH)=0.729 E(NOE )=3.883 E(SANI)=82.150 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22761.881 grad(E)=1.075 E(BOND)=591.327 E(ANGL)=191.509 | | E(DIHE)=1974.716 E(IMPR)=79.299 E(VDW )=1313.116 E(ELEC)=-26998.608 | | E(HARM)=0.000 E(CDIH)=0.730 E(NOE )=3.883 E(SANI)=82.148 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-22761.589 grad(E)=3.022 E(BOND)=592.032 E(ANGL)=191.523 | | E(DIHE)=1974.836 E(IMPR)=80.312 E(VDW )=1314.831 E(ELEC)=-27001.870 | | E(HARM)=0.000 E(CDIH)=0.744 E(NOE )=3.869 E(SANI)=82.135 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22762.307 grad(E)=1.212 E(BOND)=591.585 E(ANGL)=191.463 | | E(DIHE)=1974.767 E(IMPR)=79.294 E(VDW )=1313.858 E(ELEC)=-27000.027 | | E(HARM)=0.000 E(CDIH)=0.736 E(NOE )=3.877 E(SANI)=82.142 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-22763.010 grad(E)=0.882 E(BOND)=591.775 E(ANGL)=191.316 | | E(DIHE)=1974.795 E(IMPR)=79.146 E(VDW )=1314.603 E(ELEC)=-27001.397 | | E(HARM)=0.000 E(CDIH)=0.743 E(NOE )=3.870 E(SANI)=82.139 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22763.537 grad(E)=0.976 E(BOND)=592.351 E(ANGL)=191.300 | | E(DIHE)=1974.851 E(IMPR)=79.175 E(VDW )=1316.029 E(ELEC)=-27003.991 | | E(HARM)=0.000 E(CDIH)=0.756 E(NOE )=3.858 E(SANI)=82.134 | ------------------------------------------------------------------------------- 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: 5899 atoms have been selected out of 5899 SELRPN: 5899 atoms have been selected out of 5899 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17673 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10669 exclusions and 5857 interactions(1-4) NBONDS: found 811328 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.138 grad(E)=15.626 E(BOND)=592.351 E(ANGL)=191.300 | | E(DIHE)=2633.135 E(IMPR)=79.175 E(VDW )=6580.144 E(ELEC)=-27003.991 | | E(HARM)=0.000 E(CDIH)=0.756 E(NOE )=3.858 E(SANI)=82.134 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16856.700 grad(E)=15.484 E(BOND)=592.765 E(ANGL)=191.893 | | E(DIHE)=2633.054 E(IMPR)=79.215 E(VDW )=6560.711 E(ELEC)=-27001.079 | | E(HARM)=0.000 E(CDIH)=0.756 E(NOE )=3.858 E(SANI)=82.128 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16990.335 grad(E)=14.330 E(BOND)=599.076 E(ANGL)=199.411 | | E(DIHE)=2632.331 E(IMPR)=79.971 E(VDW )=6387.037 E(ELEC)=-26974.848 | | E(HARM)=0.000 E(CDIH)=0.750 E(NOE )=3.861 E(SANI)=82.077 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.515 grad(E)=19.339 E(BOND)=917.449 E(ANGL)=490.644 | | E(DIHE)=2626.095 E(IMPR)=126.955 E(VDW )=4765.946 E(ELEC)=-26710.231 | | E(HARM)=0.000 E(CDIH)=0.869 E(NOE )=3.964 E(SANI)=81.793 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.223 grad(E)=92.054 E(BOND)=1400.883 E(ANGL)=522.437 | | E(DIHE)=2630.000 E(IMPR)=1715.842 E(VDW )=3172.791 E(ELEC)=-26359.996 | | E(HARM)=0.000 E(CDIH)=0.744 E(NOE )=4.110 E(SANI)=81.966 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-17929.268 grad(E)=29.849 E(BOND)=1018.610 E(ANGL)=466.189 | | E(DIHE)=2627.035 E(IMPR)=212.290 E(VDW )=4266.865 E(ELEC)=-26606.791 | | E(HARM)=0.000 E(CDIH)=0.724 E(NOE )=3.995 E(SANI)=81.815 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18294.188 grad(E)=19.263 E(BOND)=1116.375 E(ANGL)=416.208 | | E(DIHE)=2628.853 E(IMPR)=161.386 E(VDW )=3795.317 E(ELEC)=-26498.913 | | E(HARM)=0.000 E(CDIH)=0.665 E(NOE )=4.037 E(SANI)=81.883 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18474.721 grad(E)=20.483 E(BOND)=1325.190 E(ANGL)=446.639 | | E(DIHE)=2631.858 E(IMPR)=192.586 E(VDW )=3194.899 E(ELEC)=-26352.858 | | E(HARM)=0.000 E(CDIH)=0.814 E(NOE )=4.120 E(SANI)=82.031 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18816.696 grad(E)=16.874 E(BOND)=1349.845 E(ANGL)=434.335 | | E(DIHE)=2631.956 E(IMPR)=155.136 E(VDW )=2772.526 E(ELEC)=-26247.610 | | E(HARM)=0.000 E(CDIH)=0.763 E(NOE )=4.247 E(SANI)=82.107 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18869.442 grad(E)=23.485 E(BOND)=1372.381 E(ANGL)=449.763 | | E(DIHE)=2632.079 E(IMPR)=238.015 E(VDW )=2538.489 E(ELEC)=-26187.421 | | E(HARM)=0.000 E(CDIH)=0.752 E(NOE )=4.329 E(SANI)=82.169 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19382.503 grad(E)=24.254 E(BOND)=1309.466 E(ANGL)=520.235 | | E(DIHE)=2629.241 E(IMPR)=214.680 E(VDW )=1862.840 E(ELEC)=-26006.693 | | E(HARM)=0.000 E(CDIH)=0.809 E(NOE )=4.640 E(SANI)=82.280 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19433.683 grad(E)=32.977 E(BOND)=1308.230 E(ANGL)=608.022 | | E(DIHE)=2628.284 E(IMPR)=277.766 E(VDW )=1585.455 E(ELEC)=-25929.635 | | E(HARM)=0.000 E(CDIH)=1.030 E(NOE )=4.789 E(SANI)=82.376 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19410.286 grad(E)=51.608 E(BOND)=1178.391 E(ANGL)=964.680 | | E(DIHE)=2625.657 E(IMPR)=528.270 E(VDW )=892.076 E(ELEC)=-25689.323 | | E(HARM)=0.000 E(CDIH)=1.878 E(NOE )=5.296 E(SANI)=82.790 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19709.876 grad(E)=20.658 E(BOND)=1223.743 E(ANGL)=746.900 | | E(DIHE)=2626.886 E(IMPR)=173.578 E(VDW )=1243.002 E(ELEC)=-25812.914 | | E(HARM)=0.000 E(CDIH)=1.363 E(NOE )=5.023 E(SANI)=82.544 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19919.678 grad(E)=17.954 E(BOND)=1157.738 E(ANGL)=708.062 | | E(DIHE)=2626.554 E(IMPR)=154.337 E(VDW )=1090.575 E(ELEC)=-25745.728 | | E(HARM)=0.000 E(CDIH)=1.141 E(NOE )=5.096 E(SANI)=82.547 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-20493.954 grad(E)=24.352 E(BOND)=973.662 E(ANGL)=679.400 | | E(DIHE)=2626.326 E(IMPR)=248.129 E(VDW )=242.614 E(ELEC)=-25353.158 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=5.595 E(SANI)=82.701 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20343.807 grad(E)=65.139 E(BOND)=975.213 E(ANGL)=677.433 | | E(DIHE)=2628.067 E(IMPR)=904.096 E(VDW )=-780.983 E(ELEC)=-24838.493 | | E(HARM)=0.000 E(CDIH)=1.019 E(NOE )=6.202 E(SANI)=83.640 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20846.434 grad(E)=27.844 E(BOND)=930.153 E(ANGL)=636.586 | | E(DIHE)=2626.936 E(IMPR)=225.005 E(VDW )=-234.135 E(ELEC)=-25120.773 | | E(HARM)=0.000 E(CDIH)=0.870 E(NOE )=5.845 E(SANI)=83.079 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20995.646 grad(E)=32.490 E(BOND)=859.393 E(ANGL)=559.919 | | E(DIHE)=2628.603 E(IMPR)=334.419 E(VDW )=-552.512 E(ELEC)=-24916.243 | | E(HARM)=0.000 E(CDIH)=0.982 E(NOE )=6.039 E(SANI)=83.754 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21068.724 grad(E)=19.383 E(BOND)=868.050 E(ANGL)=574.455 | | E(DIHE)=2627.877 E(IMPR)=200.188 E(VDW )=-439.131 E(ELEC)=-24990.532 | | E(HARM)=0.000 E(CDIH)=0.914 E(NOE )=5.963 E(SANI)=83.491 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21246.382 grad(E)=11.897 E(BOND)=834.483 E(ANGL)=544.734 | | E(DIHE)=2628.460 E(IMPR)=138.782 E(VDW )=-551.056 E(ELEC)=-24932.531 | | E(HARM)=0.000 E(CDIH)=0.996 E(NOE )=5.995 E(SANI)=83.754 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21319.254 grad(E)=11.971 E(BOND)=818.559 E(ANGL)=542.963 | | E(DIHE)=2629.397 E(IMPR)=142.149 E(VDW )=-678.490 E(ELEC)=-24865.214 | | E(HARM)=0.000 E(CDIH)=1.247 E(NOE )=6.039 E(SANI)=84.095 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21436.626 grad(E)=17.427 E(BOND)=794.368 E(ANGL)=540.315 | | E(DIHE)=2628.736 E(IMPR)=156.247 E(VDW )=-829.914 E(ELEC)=-24817.840 | | E(HARM)=0.000 E(CDIH)=1.186 E(NOE )=6.038 E(SANI)=84.237 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21443.471 grad(E)=22.358 E(BOND)=789.518 E(ANGL)=543.304 | | E(DIHE)=2628.568 E(IMPR)=182.572 E(VDW )=-875.554 E(ELEC)=-24803.376 | | E(HARM)=0.000 E(CDIH)=1.170 E(NOE )=6.039 E(SANI)=84.288 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.189 grad(E)=13.488 E(BOND)=763.080 E(ANGL)=548.069 | | E(DIHE)=2627.824 E(IMPR)=141.538 E(VDW )=-1024.729 E(ELEC)=-24757.525 | | E(HARM)=0.000 E(CDIH)=1.002 E(NOE )=6.011 E(SANI)=84.540 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.901 grad(E)=14.631 E(BOND)=760.916 E(ANGL)=565.350 | | E(DIHE)=2627.590 E(IMPR)=155.865 E(VDW )=-1099.291 E(ELEC)=-24733.978 | | E(HARM)=0.000 E(CDIH)=0.937 E(NOE )=6.003 E(SANI)=84.707 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21773.900 grad(E)=12.632 E(BOND)=751.183 E(ANGL)=538.989 | | E(DIHE)=2627.233 E(IMPR)=137.077 E(VDW )=-1214.912 E(ELEC)=-24705.147 | | E(HARM)=0.000 E(CDIH)=0.888 E(NOE )=5.990 E(SANI)=84.800 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21836.783 grad(E)=21.585 E(BOND)=751.091 E(ANGL)=519.613 | | E(DIHE)=2626.882 E(IMPR)=198.138 E(VDW )=-1354.891 E(ELEC)=-24669.402 | | E(HARM)=0.000 E(CDIH)=0.856 E(NOE )=5.978 E(SANI)=84.953 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22075.652 grad(E)=14.523 E(BOND)=810.760 E(ANGL)=557.519 | | E(DIHE)=2626.334 E(IMPR)=167.056 E(VDW )=-1784.313 E(ELEC)=-24545.866 | | E(HARM)=0.000 E(CDIH)=0.833 E(NOE )=6.003 E(SANI)=86.022 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.353 grad(E)=16.893 E(BOND)=832.394 E(ANGL)=573.518 | | E(DIHE)=2626.264 E(IMPR)=178.710 E(VDW )=-1864.897 E(ELEC)=-24521.480 | | E(HARM)=0.000 E(CDIH)=0.842 E(NOE )=6.016 E(SANI)=86.279 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22269.514 grad(E)=11.413 E(BOND)=873.568 E(ANGL)=541.459 | | E(DIHE)=2626.819 E(IMPR)=164.210 E(VDW )=-2117.527 E(ELEC)=-24452.022 | | E(HARM)=0.000 E(CDIH)=0.892 E(NOE )=6.045 E(SANI)=87.041 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22282.034 grad(E)=14.065 E(BOND)=897.283 E(ANGL)=542.120 | | E(DIHE)=2627.130 E(IMPR)=185.458 E(VDW )=-2199.457 E(ELEC)=-24428.867 | | E(HARM)=0.000 E(CDIH)=0.925 E(NOE )=6.057 E(SANI)=87.317 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22451.441 grad(E)=16.927 E(BOND)=933.198 E(ANGL)=532.911 | | E(DIHE)=2627.765 E(IMPR)=187.587 E(VDW )=-2495.931 E(ELEC)=-24332.709 | | E(HARM)=0.000 E(CDIH)=1.042 E(NOE )=6.143 E(SANI)=88.553 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22459.746 grad(E)=21.208 E(BOND)=949.321 E(ANGL)=538.276 | | E(DIHE)=2628.017 E(IMPR)=209.852 E(VDW )=-2575.139 E(ELEC)=-24306.269 | | E(HARM)=0.000 E(CDIH)=1.111 E(NOE )=6.168 E(SANI)=88.916 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22579.488 grad(E)=19.819 E(BOND)=1018.372 E(ANGL)=579.915 | | E(DIHE)=2629.974 E(IMPR)=214.179 E(VDW )=-2957.321 E(ELEC)=-24163.081 | | E(HARM)=0.000 E(CDIH)=1.401 E(NOE )=6.337 E(SANI)=90.736 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22593.902 grad(E)=13.960 E(BOND)=996.945 E(ANGL)=564.139 | | E(DIHE)=2629.426 E(IMPR)=181.482 E(VDW )=-2865.479 E(ELEC)=-24198.288 | | E(HARM)=0.000 E(CDIH)=1.312 E(NOE )=6.294 E(SANI)=90.268 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-22698.189 grad(E)=11.672 E(BOND)=988.497 E(ANGL)=552.561 | | E(DIHE)=2629.553 E(IMPR)=164.105 E(VDW )=-2987.168 E(ELEC)=-24143.991 | | E(HARM)=0.000 E(CDIH)=1.218 E(NOE )=6.369 E(SANI)=90.665 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22888.324 grad(E)=16.383 E(BOND)=1001.797 E(ANGL)=566.757 | | E(DIHE)=2630.538 E(IMPR)=194.224 E(VDW )=-3458.094 E(ELEC)=-23923.725 | | E(HARM)=0.000 E(CDIH)=0.936 E(NOE )=6.701 E(SANI)=92.543 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23138.869 grad(E)=20.622 E(BOND)=976.701 E(ANGL)=588.804 | | E(DIHE)=2630.754 E(IMPR)=212.959 E(VDW )=-4008.494 E(ELEC)=-23642.218 | | E(HARM)=0.000 E(CDIH)=0.974 E(NOE )=7.203 E(SANI)=94.450 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-23144.415 grad(E)=17.858 E(BOND)=974.647 E(ANGL)=580.028 | | E(DIHE)=2630.652 E(IMPR)=187.019 E(VDW )=-3940.940 E(ELEC)=-23678.094 | | E(HARM)=0.000 E(CDIH)=0.964 E(NOE )=7.135 E(SANI)=94.173 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-23222.744 grad(E)=40.992 E(BOND)=920.497 E(ANGL)=601.526 | | E(DIHE)=2630.006 E(IMPR)=394.927 E(VDW )=-4468.822 E(ELEC)=-23405.779 | | E(HARM)=0.000 E(CDIH)=1.182 E(NOE )=7.679 E(SANI)=96.040 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-23295.033 grad(E)=23.227 E(BOND)=934.753 E(ANGL)=584.826 | | E(DIHE)=2630.197 E(IMPR)=225.779 E(VDW )=-4257.007 E(ELEC)=-23517.349 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=7.449 E(SANI)=95.237 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-23532.667 grad(E)=14.863 E(BOND)=893.366 E(ANGL)=593.609 | | E(DIHE)=2630.474 E(IMPR)=173.504 E(VDW )=-4575.179 E(ELEC)=-23353.794 | | E(HARM)=0.000 E(CDIH)=1.272 E(NOE )=7.786 E(SANI)=96.294 | ------------------------------------------------------------------------------- NBONDS: found 806213 intra-atom interactions --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-23650.734 grad(E)=15.343 E(BOND)=884.059 E(ANGL)=653.060 | | E(DIHE)=2631.181 E(IMPR)=190.131 E(VDW )=-4982.817 E(ELEC)=-23134.110 | | E(HARM)=0.000 E(CDIH)=1.612 E(NOE )=8.284 E(SANI)=97.866 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-23822.366 grad(E)=18.369 E(BOND)=858.200 E(ANGL)=636.251 | | E(DIHE)=2632.354 E(IMPR)=199.108 E(VDW )=-5274.431 E(ELEC)=-22982.642 | | E(HARM)=0.000 E(CDIH)=1.567 E(NOE )=8.634 E(SANI)=98.594 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-23825.455 grad(E)=20.963 E(BOND)=858.025 E(ANGL)=637.113 | | E(DIHE)=2632.558 E(IMPR)=215.311 E(VDW )=-5317.853 E(ELEC)=-22959.574 | | E(HARM)=0.000 E(CDIH)=1.562 E(NOE )=8.690 E(SANI)=98.712 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-24048.239 grad(E)=10.402 E(BOND)=841.731 E(ANGL)=646.609 | | E(DIHE)=2634.157 E(IMPR)=167.380 E(VDW )=-5691.147 E(ELEC)=-22757.292 | | E(HARM)=0.000 E(CDIH)=1.251 E(NOE )=9.186 E(SANI)=99.885 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-24066.026 grad(E)=12.452 E(BOND)=849.038 E(ANGL)=665.900 | | E(DIHE)=2634.895 E(IMPR)=180.514 E(VDW )=-5824.874 E(ELEC)=-22682.433 | | E(HARM)=0.000 E(CDIH)=1.179 E(NOE )=9.381 E(SANI)=100.374 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-24181.624 grad(E)=10.329 E(BOND)=841.348 E(ANGL)=653.490 | | E(DIHE)=2634.874 E(IMPR)=166.355 E(VDW )=-6004.121 E(ELEC)=-22585.057 | | E(HARM)=0.000 E(CDIH)=1.221 E(NOE )=9.692 E(SANI)=100.573 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-24210.962 grad(E)=15.357 E(BOND)=846.410 E(ANGL)=655.949 | | E(DIHE)=2634.992 E(IMPR)=191.963 E(VDW )=-6146.197 E(ELEC)=-22506.095 | | E(HARM)=0.000 E(CDIH)=1.276 E(NOE )=9.961 E(SANI)=100.779 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-24248.318 grad(E)=26.502 E(BOND)=853.227 E(ANGL)=676.146 | | E(DIHE)=2635.236 E(IMPR)=265.103 E(VDW )=-6456.167 E(ELEC)=-22335.303 | | E(HARM)=0.000 E(CDIH)=1.545 E(NOE )=10.656 E(SANI)=101.238 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-24293.945 grad(E)=13.818 E(BOND)=844.552 E(ANGL)=660.865 | | E(DIHE)=2635.060 E(IMPR)=186.809 E(VDW )=-6325.963 E(ELEC)=-22408.058 | | E(HARM)=0.000 E(CDIH)=1.421 E(NOE )=10.350 E(SANI)=101.019 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-24386.025 grad(E)=8.559 E(BOND)=830.906 E(ANGL)=667.250 | | E(DIHE)=2634.698 E(IMPR)=173.152 E(VDW )=-6477.033 E(ELEC)=-22328.566 | | E(HARM)=0.000 E(CDIH)=1.574 E(NOE )=10.717 E(SANI)=101.278 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-24400.200 grad(E)=11.003 E(BOND)=828.165 E(ANGL)=676.659 | | E(DIHE)=2634.530 E(IMPR)=191.300 E(VDW )=-6561.831 E(ELEC)=-22283.074 | | E(HARM)=0.000 E(CDIH)=1.671 E(NOE )=10.936 E(SANI)=101.445 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-24499.342 grad(E)=8.130 E(BOND)=808.213 E(ANGL)=682.212 | | E(DIHE)=2634.205 E(IMPR)=176.204 E(VDW )=-6697.847 E(ELEC)=-22217.046 | | E(HARM)=0.000 E(CDIH)=1.794 E(NOE )=11.331 E(SANI)=101.590 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-24542.827 grad(E)=11.412 E(BOND)=805.249 E(ANGL)=713.481 | | E(DIHE)=2633.931 E(IMPR)=184.472 E(VDW )=-6859.631 E(ELEC)=-22136.009 | | E(HARM)=0.000 E(CDIH)=1.996 E(NOE )=11.854 E(SANI)=101.829 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-24520.706 grad(E)=30.504 E(BOND)=783.028 E(ANGL)=758.193 | | E(DIHE)=2634.508 E(IMPR)=315.753 E(VDW )=-7135.853 E(ELEC)=-21993.219 | | E(HARM)=0.000 E(CDIH)=1.660 E(NOE )=12.748 E(SANI)=102.476 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-24609.122 grad(E)=12.419 E(BOND)=786.164 E(ANGL)=724.713 | | E(DIHE)=2634.121 E(IMPR)=189.603 E(VDW )=-6990.294 E(ELEC)=-22069.621 | | E(HARM)=0.000 E(CDIH)=1.829 E(NOE )=12.258 E(SANI)=102.104 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-24703.467 grad(E)=9.035 E(BOND)=779.396 E(ANGL)=716.228 | | E(DIHE)=2634.717 E(IMPR)=176.196 E(VDW )=-7107.015 E(ELEC)=-22019.213 | | E(HARM)=0.000 E(CDIH)=1.603 E(NOE )=12.679 E(SANI)=101.943 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-24725.196 grad(E)=11.570 E(BOND)=789.416 E(ANGL)=725.254 | | E(DIHE)=2635.305 E(IMPR)=182.211 E(VDW )=-7192.931 E(ELEC)=-21980.834 | | E(HARM)=0.000 E(CDIH)=1.457 E(NOE )=13.018 E(SANI)=101.907 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24653.102 grad(E)=32.740 E(BOND)=820.585 E(ANGL)=733.140 | | E(DIHE)=2636.663 E(IMPR)=311.554 E(VDW )=-7341.479 E(ELEC)=-21930.317 | | E(HARM)=0.000 E(CDIH)=1.565 E(NOE )=13.598 E(SANI)=101.588 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24766.346 grad(E)=10.263 E(BOND)=796.762 E(ANGL)=723.259 | | E(DIHE)=2635.761 E(IMPR)=173.023 E(VDW )=-7249.699 E(ELEC)=-21961.922 | | E(HARM)=0.000 E(CDIH)=1.490 E(NOE )=13.229 E(SANI)=101.752 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-24822.088 grad(E)=7.241 E(BOND)=792.780 E(ANGL)=715.865 | | E(DIHE)=2635.914 E(IMPR)=167.021 E(VDW )=-7301.640 E(ELEC)=-21948.635 | | E(HARM)=0.000 E(CDIH)=1.626 E(NOE )=13.364 E(SANI)=101.617 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-24852.581 grad(E)=10.427 E(BOND)=794.964 E(ANGL)=716.867 | | E(DIHE)=2636.225 E(IMPR)=187.648 E(VDW )=-7376.046 E(ELEC)=-21929.111 | | E(HARM)=0.000 E(CDIH)=1.845 E(NOE )=13.570 E(SANI)=101.457 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-24944.282 grad(E)=8.933 E(BOND)=814.052 E(ANGL)=725.282 | | E(DIHE)=2636.407 E(IMPR)=171.956 E(VDW )=-7491.367 E(ELEC)=-21917.886 | | E(HARM)=0.000 E(CDIH)=2.350 E(NOE )=13.773 E(SANI)=101.150 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-24946.024 grad(E)=10.143 E(BOND)=819.656 E(ANGL)=730.065 | | E(DIHE)=2636.458 E(IMPR)=175.537 E(VDW )=-7509.008 E(ELEC)=-21916.090 | | E(HARM)=0.000 E(CDIH)=2.439 E(NOE )=13.808 E(SANI)=101.112 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-24969.056 grad(E)=25.279 E(BOND)=841.336 E(ANGL)=723.916 | | E(DIHE)=2636.518 E(IMPR)=254.459 E(VDW )=-7623.910 E(ELEC)=-21918.596 | | E(HARM)=0.000 E(CDIH)=2.350 E(NOE )=13.815 E(SANI)=101.057 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-24998.201 grad(E)=13.893 E(BOND)=829.104 E(ANGL)=723.524 | | E(DIHE)=2636.463 E(IMPR)=188.648 E(VDW )=-7575.632 E(ELEC)=-21917.568 | | E(HARM)=0.000 E(CDIH)=2.385 E(NOE )=13.808 E(SANI)=101.069 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-25083.370 grad(E)=9.568 E(BOND)=835.339 E(ANGL)=712.622 | | E(DIHE)=2636.581 E(IMPR)=174.276 E(VDW )=-7640.181 E(ELEC)=-21919.031 | | E(HARM)=0.000 E(CDIH)=2.144 E(NOE )=13.752 E(SANI)=101.127 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25139.938 grad(E)=10.677 E(BOND)=868.981 E(ANGL)=719.391 | | E(DIHE)=2636.969 E(IMPR)=184.485 E(VDW )=-7745.374 E(ELEC)=-21921.212 | | E(HARM)=0.000 E(CDIH)=1.809 E(NOE )=13.688 E(SANI)=101.326 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25241.166 grad(E)=11.050 E(BOND)=881.169 E(ANGL)=700.633 | | E(DIHE)=2637.359 E(IMPR)=174.774 E(VDW )=-7827.770 E(ELEC)=-21923.890 | | E(HARM)=0.000 E(CDIH)=1.640 E(NOE )=13.521 E(SANI)=101.398 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25246.676 grad(E)=13.942 E(BOND)=888.111 E(ANGL)=699.612 | | E(DIHE)=2637.510 E(IMPR)=186.992 E(VDW )=-7850.833 E(ELEC)=-21924.592 | | E(HARM)=0.000 E(CDIH)=1.597 E(NOE )=13.480 E(SANI)=101.447 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-25294.306 grad(E)=19.107 E(BOND)=913.099 E(ANGL)=685.909 | | E(DIHE)=2638.316 E(IMPR)=215.816 E(VDW )=-7916.042 E(ELEC)=-21947.539 | | E(HARM)=0.000 E(CDIH)=1.687 E(NOE )=13.214 E(SANI)=101.233 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25315.326 grad(E)=11.629 E(BOND)=899.912 E(ANGL)=683.587 | | E(DIHE)=2637.971 E(IMPR)=180.569 E(VDW )=-7894.119 E(ELEC)=-21939.477 | | E(HARM)=0.000 E(CDIH)=1.649 E(NOE )=13.300 E(SANI)=101.282 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-25380.437 grad(E)=8.184 E(BOND)=894.804 E(ANGL)=671.355 | | E(DIHE)=2638.086 E(IMPR)=167.465 E(VDW )=-7919.438 E(ELEC)=-21948.768 | | E(HARM)=0.000 E(CDIH)=1.779 E(NOE )=13.167 E(SANI)=101.113 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25385.939 grad(E)=10.423 E(BOND)=895.145 E(ANGL)=669.916 | | E(DIHE)=2638.154 E(IMPR)=175.785 E(VDW )=-7928.660 E(ELEC)=-21952.296 | | E(HARM)=0.000 E(CDIH)=1.836 E(NOE )=13.120 E(SANI)=101.062 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-25453.637 grad(E)=11.267 E(BOND)=874.270 E(ANGL)=655.570 | | E(DIHE)=2638.189 E(IMPR)=180.491 E(VDW )=-7965.133 E(ELEC)=-21952.991 | | E(HARM)=0.000 E(CDIH)=1.947 E(NOE )=12.981 E(SANI)=101.040 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25455.104 grad(E)=13.132 E(BOND)=872.267 E(ANGL)=654.808 | | E(DIHE)=2638.211 E(IMPR)=187.792 E(VDW )=-7971.077 E(ELEC)=-21953.076 | | E(HARM)=0.000 E(CDIH)=1.968 E(NOE )=12.959 E(SANI)=101.043 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-25538.727 grad(E)=8.130 E(BOND)=860.253 E(ANGL)=640.022 | | E(DIHE)=2638.442 E(IMPR)=169.637 E(VDW )=-7995.500 E(ELEC)=-21967.341 | | E(HARM)=0.000 E(CDIH)=2.145 E(NOE )=12.762 E(SANI)=100.854 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25542.554 grad(E)=9.410 E(BOND)=860.605 E(ANGL)=639.446 | | E(DIHE)=2638.536 E(IMPR)=175.311 E(VDW )=-8001.176 E(ELEC)=-21971.007 | | E(HARM)=0.000 E(CDIH)=2.198 E(NOE )=12.715 E(SANI)=100.818 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-25603.658 grad(E)=10.386 E(BOND)=847.353 E(ANGL)=613.215 | | E(DIHE)=2638.572 E(IMPR)=178.471 E(VDW )=-8014.169 E(ELEC)=-21982.546 | | E(HARM)=0.000 E(CDIH)=2.121 E(NOE )=12.581 E(SANI)=100.743 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25610.221 grad(E)=14.414 E(BOND)=844.000 E(ANGL)=604.796 | | E(DIHE)=2638.628 E(IMPR)=194.074 E(VDW )=-8019.377 E(ELEC)=-21987.674 | | E(HARM)=0.000 E(CDIH)=2.089 E(NOE )=12.524 E(SANI)=100.720 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-25694.380 grad(E)=7.935 E(BOND)=832.474 E(ANGL)=588.041 | | E(DIHE)=2638.678 E(IMPR)=175.019 E(VDW )=-8046.984 E(ELEC)=-21996.703 | | E(HARM)=0.000 E(CDIH)=1.928 E(NOE )=12.365 E(SANI)=100.801 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25699.673 grad(E)=9.583 E(BOND)=832.572 E(ANGL)=588.053 | | E(DIHE)=2638.733 E(IMPR)=180.443 E(VDW )=-8055.024 E(ELEC)=-21999.490 | | E(HARM)=0.000 E(CDIH)=1.880 E(NOE )=12.319 E(SANI)=100.840 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-25752.729 grad(E)=7.551 E(BOND)=820.351 E(ANGL)=579.280 | | E(DIHE)=2638.610 E(IMPR)=171.341 E(VDW )=-8071.323 E(ELEC)=-22005.997 | | E(HARM)=0.000 E(CDIH)=1.955 E(NOE )=12.239 E(SANI)=100.815 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25763.287 grad(E)=10.765 E(BOND)=815.216 E(ANGL)=576.900 | | E(DIHE)=2638.555 E(IMPR)=183.060 E(VDW )=-8081.672 E(ELEC)=-22010.359 | | E(HARM)=0.000 E(CDIH)=2.010 E(NOE )=12.190 E(SANI)=100.812 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-25809.857 grad(E)=13.466 E(BOND)=799.681 E(ANGL)=569.379 | | E(DIHE)=2638.630 E(IMPR)=191.994 E(VDW )=-8096.373 E(ELEC)=-22028.265 | | E(HARM)=0.000 E(CDIH)=2.393 E(NOE )=12.084 E(SANI)=100.620 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25813.429 grad(E)=10.498 E(BOND)=800.809 E(ANGL)=568.592 | | E(DIHE)=2638.598 E(IMPR)=181.740 E(VDW )=-8093.694 E(ELEC)=-22024.537 | | E(HARM)=0.000 E(CDIH)=2.307 E(NOE )=12.104 E(SANI)=100.652 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-25874.904 grad(E)=6.819 E(BOND)=783.304 E(ANGL)=567.646 | | E(DIHE)=2638.628 E(IMPR)=165.180 E(VDW )=-8119.345 E(ELEC)=-22025.542 | | E(HARM)=0.000 E(CDIH)=2.502 E(NOE )=12.057 E(SANI)=100.667 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25878.171 grad(E)=8.397 E(BOND)=781.010 E(ANGL)=570.195 | | E(DIHE)=2638.665 E(IMPR)=168.794 E(VDW )=-8126.336 E(ELEC)=-22025.788 | | E(HARM)=0.000 E(CDIH)=2.562 E(NOE )=12.046 E(SANI)=100.681 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25913.384 grad(E)=11.685 E(BOND)=762.320 E(ANGL)=568.731 | | E(DIHE)=2638.788 E(IMPR)=176.013 E(VDW )=-8158.048 E(ELEC)=-22016.516 | | E(HARM)=0.000 E(CDIH)=2.456 E(NOE )=12.019 E(SANI)=100.854 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25914.060 grad(E)=10.204 E(BOND)=763.938 E(ANGL)=568.223 | | E(DIHE)=2638.768 E(IMPR)=171.647 E(VDW )=-8154.314 E(ELEC)=-22017.642 | | E(HARM)=0.000 E(CDIH)=2.467 E(NOE )=12.022 E(SANI)=100.831 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-25964.613 grad(E)=6.432 E(BOND)=747.662 E(ANGL)=561.356 | | E(DIHE)=2638.878 E(IMPR)=159.407 E(VDW )=-8172.410 E(ELEC)=-22014.726 | | E(HARM)=0.000 E(CDIH)=2.348 E(NOE )=11.981 E(SANI)=100.891 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25974.681 grad(E)=7.626 E(BOND)=742.671 E(ANGL)=563.355 | | E(DIHE)=2639.030 E(IMPR)=161.652 E(VDW )=-8183.942 E(ELEC)=-22012.640 | | E(HARM)=0.000 E(CDIH)=2.285 E(NOE )=11.958 E(SANI)=100.950 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-26005.871 grad(E)=8.895 E(BOND)=729.898 E(ANGL)=551.267 | | E(DIHE)=2639.131 E(IMPR)=161.437 E(VDW )=-8187.693 E(ELEC)=-22014.924 | | E(HARM)=0.000 E(CDIH)=2.320 E(NOE )=11.883 E(SANI)=100.810 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-26006.052 grad(E)=8.285 E(BOND)=730.428 E(ANGL)=551.745 | | E(DIHE)=2639.120 E(IMPR)=159.878 E(VDW )=-8187.480 E(ELEC)=-22014.767 | | E(HARM)=0.000 E(CDIH)=2.317 E(NOE )=11.888 E(SANI)=100.819 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-26042.670 grad(E)=7.236 E(BOND)=713.023 E(ANGL)=542.868 | | E(DIHE)=2638.702 E(IMPR)=159.217 E(VDW )=-8203.854 E(ELEC)=-22007.529 | | E(HARM)=0.000 E(CDIH)=2.341 E(NOE )=11.814 E(SANI)=100.748 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-26043.715 grad(E)=8.645 E(BOND)=710.403 E(ANGL)=541.989 | | E(DIHE)=2638.629 E(IMPR)=163.454 E(VDW )=-8206.999 E(ELEC)=-22006.074 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=11.800 E(SANI)=100.737 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-26088.570 grad(E)=6.982 E(BOND)=690.985 E(ANGL)=537.877 | | E(DIHE)=2638.141 E(IMPR)=155.565 E(VDW )=-8229.592 E(ELEC)=-21996.237 | | E(HARM)=0.000 E(CDIH)=2.436 E(NOE )=11.693 E(SANI)=100.561 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26090.265 grad(E)=8.395 E(BOND)=688.241 E(ANGL)=538.758 | | E(DIHE)=2638.051 E(IMPR)=158.556 E(VDW )=-8234.627 E(ELEC)=-21993.901 | | E(HARM)=0.000 E(CDIH)=2.459 E(NOE )=11.669 E(SANI)=100.528 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-26105.782 grad(E)=13.101 E(BOND)=675.042 E(ANGL)=536.435 | | E(DIHE)=2637.527 E(IMPR)=175.790 E(VDW )=-8255.954 E(ELEC)=-21988.994 | | E(HARM)=0.000 E(CDIH)=2.649 E(NOE )=11.545 E(SANI)=100.179 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26116.151 grad(E)=7.453 E(BOND)=678.596 E(ANGL)=535.993 | | E(DIHE)=2637.717 E(IMPR)=156.018 E(VDW )=-8248.025 E(ELEC)=-21990.920 | | E(HARM)=0.000 E(CDIH)=2.572 E(NOE )=11.591 E(SANI)=100.306 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-26152.135 grad(E)=5.290 E(BOND)=666.627 E(ANGL)=531.211 | | E(DIHE)=2637.657 E(IMPR)=151.829 E(VDW )=-8269.034 E(ELEC)=-21984.764 | | E(HARM)=0.000 E(CDIH)=2.613 E(NOE )=11.533 E(SANI)=100.193 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-26174.351 grad(E)=7.408 E(BOND)=655.598 E(ANGL)=535.469 | | E(DIHE)=2637.685 E(IMPR)=158.696 E(VDW )=-8301.236 E(ELEC)=-21974.742 | | E(HARM)=0.000 E(CDIH)=2.682 E(NOE )=11.446 E(SANI)=100.051 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-26174.940 grad(E)=18.076 E(BOND)=658.557 E(ANGL)=529.487 | | E(DIHE)=2638.233 E(IMPR)=201.133 E(VDW )=-8347.255 E(ELEC)=-21969.183 | | E(HARM)=0.000 E(CDIH)=2.800 E(NOE )=11.281 E(SANI)=100.006 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-26200.435 grad(E)=8.480 E(BOND)=654.810 E(ANGL)=529.350 | | E(DIHE)=2637.926 E(IMPR)=160.304 E(VDW )=-8324.954 E(ELEC)=-21971.988 | | E(HARM)=0.000 E(CDIH)=2.740 E(NOE )=11.361 E(SANI)=100.015 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-26232.069 grad(E)=6.408 E(BOND)=658.986 E(ANGL)=517.824 | | E(DIHE)=2638.461 E(IMPR)=158.256 E(VDW )=-8348.202 E(ELEC)=-21971.520 | | E(HARM)=0.000 E(CDIH)=2.788 E(NOE )=11.264 E(SANI)=100.074 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26233.587 grad(E)=7.750 E(BOND)=661.009 E(ANGL)=515.952 | | E(DIHE)=2638.619 E(IMPR)=162.393 E(VDW )=-8354.318 E(ELEC)=-21971.379 | | E(HARM)=0.000 E(CDIH)=2.802 E(NOE )=11.238 E(SANI)=100.097 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-26279.344 grad(E)=5.399 E(BOND)=663.898 E(ANGL)=506.446 | | E(DIHE)=2638.703 E(IMPR)=154.638 E(VDW )=-8392.190 E(ELEC)=-21965.136 | | E(HARM)=0.000 E(CDIH)=2.763 E(NOE )=11.132 E(SANI)=100.402 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-26298.109 grad(E)=7.817 E(BOND)=674.752 E(ANGL)=504.678 | | E(DIHE)=2638.964 E(IMPR)=161.287 E(VDW )=-8434.604 E(ELEC)=-21957.751 | | E(HARM)=0.000 E(CDIH)=2.724 E(NOE )=11.015 E(SANI)=100.826 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-26298.881 grad(E)=22.028 E(BOND)=685.562 E(ANGL)=509.031 | | E(DIHE)=2639.477 E(IMPR)=218.788 E(VDW )=-8532.658 E(ELEC)=-21934.203 | | E(HARM)=0.000 E(CDIH)=2.687 E(NOE )=10.838 E(SANI)=101.596 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-26330.010 grad(E)=10.377 E(BOND)=677.241 E(ANGL)=503.857 | | E(DIHE)=2639.189 E(IMPR)=165.654 E(VDW )=-8484.815 E(ELEC)=-21945.949 | | E(HARM)=0.000 E(CDIH)=2.702 E(NOE )=10.923 E(SANI)=101.188 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-26376.810 grad(E)=6.508 E(BOND)=680.312 E(ANGL)=504.656 | | E(DIHE)=2639.003 E(IMPR)=155.564 E(VDW )=-8536.129 E(ELEC)=-21935.262 | | E(HARM)=0.000 E(CDIH)=2.728 E(NOE )=10.846 E(SANI)=101.471 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26389.922 grad(E)=7.835 E(BOND)=688.635 E(ANGL)=511.908 | | E(DIHE)=2638.915 E(IMPR)=160.821 E(VDW )=-8579.704 E(ELEC)=-21925.798 | | E(HARM)=0.000 E(CDIH)=2.758 E(NOE )=10.784 E(SANI)=101.759 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-26425.835 grad(E)=6.826 E(BOND)=694.769 E(ANGL)=513.197 | | E(DIHE)=2639.117 E(IMPR)=155.699 E(VDW )=-8627.861 E(ELEC)=-21916.230 | | E(HARM)=0.000 E(CDIH)=2.829 E(NOE )=10.753 E(SANI)=101.892 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26426.133 grad(E)=7.417 E(BOND)=695.780 E(ANGL)=513.859 | | E(DIHE)=2639.146 E(IMPR)=157.420 E(VDW )=-8632.562 E(ELEC)=-21915.269 | | E(HARM)=0.000 E(CDIH)=2.837 E(NOE )=10.750 E(SANI)=101.907 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26460.140 grad(E)=10.546 E(BOND)=694.792 E(ANGL)=511.388 | | E(DIHE)=2638.889 E(IMPR)=168.360 E(VDW )=-8694.843 E(ELEC)=-21894.357 | | E(HARM)=0.000 E(CDIH)=2.762 E(NOE )=10.767 E(SANI)=102.102 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26460.256 grad(E)=9.945 E(BOND)=694.621 E(ANGL)=511.220 | | E(DIHE)=2638.900 E(IMPR)=166.358 E(VDW )=-8691.467 E(ELEC)=-21895.511 | | E(HARM)=0.000 E(CDIH)=2.766 E(NOE )=10.766 E(SANI)=102.091 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-26504.195 grad(E)=6.237 E(BOND)=700.005 E(ANGL)=511.317 | | E(DIHE)=2639.221 E(IMPR)=155.821 E(VDW )=-8750.334 E(ELEC)=-21875.974 | | E(HARM)=0.000 E(CDIH)=2.715 E(NOE )=10.799 E(SANI)=102.234 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26508.135 grad(E)=7.574 E(BOND)=704.610 E(ANGL)=514.621 | | E(DIHE)=2639.395 E(IMPR)=158.946 E(VDW )=-8773.409 E(ELEC)=-21868.111 | | E(HARM)=0.000 E(CDIH)=2.698 E(NOE )=10.815 E(SANI)=102.300 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-26533.069 grad(E)=8.570 E(BOND)=715.379 E(ANGL)=508.782 | | E(DIHE)=2639.677 E(IMPR)=162.017 E(VDW )=-8814.580 E(ELEC)=-21860.266 | | E(HARM)=0.000 E(CDIH)=2.772 E(NOE )=10.847 E(SANI)=102.302 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26533.152 grad(E)=8.124 E(BOND)=714.655 E(ANGL)=508.945 | | E(DIHE)=2639.660 E(IMPR)=160.741 E(VDW )=-8812.373 E(ELEC)=-21860.695 | | E(HARM)=0.000 E(CDIH)=2.768 E(NOE )=10.845 E(SANI)=102.301 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-26571.931 grad(E)=5.287 E(BOND)=721.482 E(ANGL)=504.788 | | E(DIHE)=2639.954 E(IMPR)=153.813 E(VDW )=-8859.522 E(ELEC)=-21848.497 | | E(HARM)=0.000 E(CDIH)=2.798 E(NOE )=10.875 E(SANI)=102.380 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26588.644 grad(E)=6.835 E(BOND)=736.169 E(ANGL)=508.632 | | E(DIHE)=2640.452 E(IMPR)=158.921 E(VDW )=-8915.434 E(ELEC)=-21833.650 | | E(HARM)=0.000 E(CDIH)=2.838 E(NOE )=10.917 E(SANI)=102.510 | ------------------------------------------------------------------------------- NBONDS: found 798144 intra-atom interactions --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-26611.228 grad(E)=10.751 E(BOND)=756.882 E(ANGL)=516.117 | | E(DIHE)=2640.610 E(IMPR)=169.916 E(VDW )=-8987.687 E(ELEC)=-21823.309 | | E(HARM)=0.000 E(CDIH)=2.899 E(NOE )=10.984 E(SANI)=102.361 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26614.372 grad(E)=7.888 E(BOND)=750.470 E(ANGL)=512.952 | | E(DIHE)=2640.553 E(IMPR)=160.639 E(VDW )=-8969.232 E(ELEC)=-21825.997 | | E(HARM)=0.000 E(CDIH)=2.882 E(NOE )=10.966 E(SANI)=102.395 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26642.728 grad(E)=7.133 E(BOND)=759.994 E(ANGL)=521.075 | | E(DIHE)=2640.565 E(IMPR)=160.969 E(VDW )=-9025.510 E(ELEC)=-21815.947 | | E(HARM)=0.000 E(CDIH)=2.856 E(NOE )=11.019 E(SANI)=102.252 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26643.026 grad(E)=7.900 E(BOND)=761.427 E(ANGL)=522.434 | | E(DIHE)=2640.573 E(IMPR)=163.036 E(VDW )=-9031.807 E(ELEC)=-21814.805 | | E(HARM)=0.000 E(CDIH)=2.853 E(NOE )=11.025 E(SANI)=102.237 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0000 ----------------------- | Etotal =-26680.247 grad(E)=4.856 E(BOND)=766.360 E(ANGL)=536.858 | | E(DIHE)=2640.373 E(IMPR)=156.998 E(VDW )=-9100.460 E(ELEC)=-21796.404 | | E(HARM)=0.000 E(CDIH)=2.755 E(NOE )=11.093 E(SANI)=102.179 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26683.882 grad(E)=6.274 E(BOND)=770.769 E(ANGL)=545.833 | | E(DIHE)=2640.320 E(IMPR)=160.896 E(VDW )=-9129.136 E(ELEC)=-21788.577 | | E(HARM)=0.000 E(CDIH)=2.720 E(NOE )=11.125 E(SANI)=102.168 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-26708.403 grad(E)=7.323 E(BOND)=774.854 E(ANGL)=548.496 | | E(DIHE)=2640.574 E(IMPR)=163.897 E(VDW )=-9180.748 E(ELEC)=-21771.512 | | E(HARM)=0.000 E(CDIH)=2.763 E(NOE )=11.197 E(SANI)=102.076 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26708.543 grad(E)=7.871 E(BOND)=775.436 E(ANGL)=548.965 | | E(DIHE)=2640.597 E(IMPR)=165.426 E(VDW )=-9184.883 E(ELEC)=-21770.124 | | E(HARM)=0.000 E(CDIH)=2.767 E(NOE )=11.203 E(SANI)=102.069 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26741.453 grad(E)=5.289 E(BOND)=775.856 E(ANGL)=549.914 | | E(DIHE)=2640.951 E(IMPR)=160.056 E(VDW )=-9238.934 E(ELEC)=-21745.496 | | E(HARM)=0.000 E(CDIH)=2.823 E(NOE )=11.283 E(SANI)=102.095 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26745.583 grad(E)=7.075 E(BOND)=778.525 E(ANGL)=552.940 | | E(DIHE)=2641.168 E(IMPR)=164.149 E(VDW )=-9265.507 E(ELEC)=-21733.154 | | E(HARM)=0.000 E(CDIH)=2.853 E(NOE )=11.328 E(SANI)=102.117 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-26762.264 grad(E)=9.764 E(BOND)=778.705 E(ANGL)=552.951 | | E(DIHE)=2641.885 E(IMPR)=173.431 E(VDW )=-9324.806 E(ELEC)=-21700.950 | | E(HARM)=0.000 E(CDIH)=2.979 E(NOE )=11.437 E(SANI)=102.105 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26765.404 grad(E)=6.769 E(BOND)=777.872 E(ANGL)=552.119 | | E(DIHE)=2641.671 E(IMPR)=164.714 E(VDW )=-9308.108 E(ELEC)=-21710.123 | | E(HARM)=0.000 E(CDIH)=2.942 E(NOE )=11.404 E(SANI)=102.105 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-26789.119 grad(E)=5.097 E(BOND)=772.659 E(ANGL)=547.538 | | E(DIHE)=2642.233 E(IMPR)=162.936 E(VDW )=-9340.831 E(ELEC)=-21690.166 | | E(HARM)=0.000 E(CDIH)=3.042 E(NOE )=11.468 E(SANI)=102.002 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26792.534 grad(E)=6.710 E(BOND)=771.662 E(ANGL)=547.262 | | E(DIHE)=2642.576 E(IMPR)=167.086 E(VDW )=-9358.498 E(ELEC)=-21679.186 | | E(HARM)=0.000 E(CDIH)=3.101 E(NOE )=11.506 E(SANI)=101.955 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-26828.772 grad(E)=4.956 E(BOND)=752.298 E(ANGL)=549.746 | | E(DIHE)=2643.029 E(IMPR)=163.604 E(VDW )=-9411.919 E(ELEC)=-21642.169 | | E(HARM)=0.000 E(CDIH)=3.041 E(NOE )=11.595 E(SANI)=102.002 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26833.370 grad(E)=6.965 E(BOND)=745.092 E(ANGL)=554.602 | | E(DIHE)=2643.292 E(IMPR)=168.718 E(VDW )=-9438.267 E(ELEC)=-21623.503 | | E(HARM)=0.000 E(CDIH)=3.012 E(NOE )=11.645 E(SANI)=102.038 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-26844.149 grad(E)=13.901 E(BOND)=722.665 E(ANGL)=560.179 | | E(DIHE)=2644.111 E(IMPR)=192.088 E(VDW )=-9507.155 E(ELEC)=-21572.780 | | E(HARM)=0.000 E(CDIH)=2.923 E(NOE )=11.791 E(SANI)=102.029 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26855.106 grad(E)=7.793 E(BOND)=730.311 E(ANGL)=556.103 | | E(DIHE)=2643.751 E(IMPR)=170.833 E(VDW )=-9478.973 E(ELEC)=-21593.840 | | E(HARM)=0.000 E(CDIH)=2.958 E(NOE )=11.727 E(SANI)=102.023 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0000 ----------------------- | Etotal =-26885.465 grad(E)=5.347 E(BOND)=716.914 E(ANGL)=554.948 | | E(DIHE)=2643.912 E(IMPR)=165.530 E(VDW )=-9517.262 E(ELEC)=-21566.252 | | E(HARM)=0.000 E(CDIH)=2.896 E(NOE )=11.803 E(SANI)=102.047 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26891.140 grad(E)=7.216 E(BOND)=710.965 E(ANGL)=557.291 | | E(DIHE)=2644.045 E(IMPR)=169.717 E(VDW )=-9541.835 E(ELEC)=-21548.117 | | E(HARM)=0.000 E(CDIH)=2.858 E(NOE )=11.857 E(SANI)=102.078 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-26909.267 grad(E)=9.434 E(BOND)=701.946 E(ANGL)=561.089 | | E(DIHE)=2644.538 E(IMPR)=174.750 E(VDW )=-9601.548 E(ELEC)=-21507.021 | | E(HARM)=0.000 E(CDIH)=2.770 E(NOE )=11.972 E(SANI)=102.235 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26913.294 grad(E)=6.204 E(BOND)=703.523 E(ANGL)=558.755 | | E(DIHE)=2644.376 E(IMPR)=166.394 E(VDW )=-9583.958 E(ELEC)=-21519.297 | | E(HARM)=0.000 E(CDIH)=2.796 E(NOE )=11.936 E(SANI)=102.182 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-26932.373 grad(E)=4.659 E(BOND)=704.795 E(ANGL)=553.013 | | E(DIHE)=2644.772 E(IMPR)=164.373 E(VDW )=-9610.156 E(ELEC)=-21506.086 | | E(HARM)=0.000 E(CDIH)=2.821 E(NOE )=11.979 E(SANI)=102.117 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26935.432 grad(E)=5.947 E(BOND)=707.147 E(ANGL)=551.742 | | E(DIHE)=2645.026 E(IMPR)=167.372 E(VDW )=-9625.387 E(ELEC)=-21498.264 | | E(HARM)=0.000 E(CDIH)=2.837 E(NOE )=12.007 E(SANI)=102.087 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-26962.142 grad(E)=5.749 E(BOND)=708.667 E(ANGL)=552.123 | | E(DIHE)=2645.652 E(IMPR)=164.237 E(VDW )=-9670.998 E(ELEC)=-21478.652 | | E(HARM)=0.000 E(CDIH)=2.779 E(NOE )=12.057 E(SANI)=101.994 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26963.325 grad(E)=7.109 E(BOND)=710.002 E(ANGL)=553.458 | | E(DIHE)=2645.826 E(IMPR)=166.786 E(VDW )=-9682.642 E(ELEC)=-21473.566 | | E(HARM)=0.000 E(CDIH)=2.764 E(NOE )=12.072 E(SANI)=101.975 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-26972.721 grad(E)=11.171 E(BOND)=714.169 E(ANGL)=564.651 | | E(DIHE)=2645.939 E(IMPR)=181.283 E(VDW )=-9748.046 E(ELEC)=-21447.294 | | E(HARM)=0.000 E(CDIH)=2.629 E(NOE )=12.137 E(SANI)=101.812 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26980.099 grad(E)=6.097 E(BOND)=711.444 E(ANGL)=558.924 | | E(DIHE)=2645.880 E(IMPR)=166.980 E(VDW )=-9722.221 E(ELEC)=-21457.767 | | E(HARM)=0.000 E(CDIH)=2.681 E(NOE )=12.109 E(SANI)=101.871 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-26999.280 grad(E)=4.728 E(BOND)=711.601 E(ANGL)=561.382 | | E(DIHE)=2645.916 E(IMPR)=164.007 E(VDW )=-9751.130 E(ELEC)=-21447.507 | | E(HARM)=0.000 E(CDIH)=2.631 E(NOE )=12.129 E(SANI)=101.691 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-27017.014 grad(E)=5.785 E(BOND)=718.816 E(ANGL)=574.373 | | E(DIHE)=2646.093 E(IMPR)=167.050 E(VDW )=-9815.073 E(ELEC)=-21424.298 | | E(HARM)=0.000 E(CDIH)=2.522 E(NOE )=12.185 E(SANI)=101.319 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-27035.103 grad(E)=10.979 E(BOND)=727.903 E(ANGL)=576.081 | | E(DIHE)=2645.957 E(IMPR)=181.228 E(VDW )=-9889.855 E(ELEC)=-21392.093 | | E(HARM)=0.000 E(CDIH)=2.554 E(NOE )=12.267 E(SANI)=100.856 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-27040.322 grad(E)=7.295 E(BOND)=723.441 E(ANGL)=573.764 | | E(DIHE)=2645.982 E(IMPR)=169.348 E(VDW )=-9866.185 E(ELEC)=-21402.447 | | E(HARM)=0.000 E(CDIH)=2.542 E(NOE )=12.238 E(SANI)=100.995 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-27058.415 grad(E)=7.673 E(BOND)=727.264 E(ANGL)=571.003 | | E(DIHE)=2646.220 E(IMPR)=172.607 E(VDW )=-9913.895 E(ELEC)=-21377.308 | | E(HARM)=0.000 E(CDIH)=2.584 E(NOE )=12.302 E(SANI)=100.808 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-27059.373 grad(E)=6.102 E(BOND)=726.085 E(ANGL)=570.868 | | E(DIHE)=2646.168 E(IMPR)=168.978 E(VDW )=-9905.265 E(ELEC)=-21381.913 | | E(HARM)=0.000 E(CDIH)=2.576 E(NOE )=12.289 E(SANI)=100.840 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-27079.329 grad(E)=4.106 E(BOND)=726.627 E(ANGL)=565.008 | | E(DIHE)=2646.131 E(IMPR)=164.379 E(VDW )=-9930.179 E(ELEC)=-21367.032 | | E(HARM)=0.000 E(CDIH)=2.607 E(NOE )=12.330 E(SANI)=100.799 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-27087.713 grad(E)=5.151 E(BOND)=730.322 E(ANGL)=562.528 | | E(DIHE)=2646.136 E(IMPR)=166.044 E(VDW )=-9959.265 E(ELEC)=-21349.280 | | E(HARM)=0.000 E(CDIH)=2.648 E(NOE )=12.382 E(SANI)=100.772 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-27099.247 grad(E)=8.144 E(BOND)=736.562 E(ANGL)=551.724 | | E(DIHE)=2646.309 E(IMPR)=171.703 E(VDW )=-9984.821 E(ELEC)=-21336.562 | | E(HARM)=0.000 E(CDIH)=2.689 E(NOE )=12.440 E(SANI)=100.708 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-27100.873 grad(E)=6.028 E(BOND)=734.260 E(ANGL)=553.750 | | E(DIHE)=2646.253 E(IMPR)=167.211 E(VDW )=-9978.293 E(ELEC)=-21339.875 | | E(HARM)=0.000 E(CDIH)=2.677 E(NOE )=12.424 E(SANI)=100.719 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-27118.627 grad(E)=3.849 E(BOND)=734.924 E(ANGL)=549.081 | | E(DIHE)=2646.173 E(IMPR)=164.153 E(VDW )=-9997.912 E(ELEC)=-21330.886 | | E(HARM)=0.000 E(CDIH)=2.631 E(NOE )=12.456 E(SANI)=100.753 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-27121.089 grad(E)=5.148 E(BOND)=736.609 E(ANGL)=548.227 | | E(DIHE)=2646.150 E(IMPR)=166.352 E(VDW )=-10008.227 E(ELEC)=-21326.061 | | E(HARM)=0.000 E(CDIH)=2.608 E(NOE )=12.474 E(SANI)=100.778 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-27134.329 grad(E)=6.355 E(BOND)=736.537 E(ANGL)=549.051 | | E(DIHE)=2646.152 E(IMPR)=167.520 E(VDW )=-10031.173 E(ELEC)=-21318.255 | | E(HARM)=0.000 E(CDIH)=2.525 E(NOE )=12.487 E(SANI)=100.826 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-27134.376 grad(E)=5.989 E(BOND)=736.446 E(ANGL)=548.887 | | E(DIHE)=2646.151 E(IMPR)=166.897 E(VDW )=-10029.901 E(ELEC)=-21318.694 | | E(HARM)=0.000 E(CDIH)=2.529 E(NOE )=12.486 E(SANI)=100.823 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-27152.089 grad(E)=4.229 E(BOND)=737.717 E(ANGL)=549.702 | | E(DIHE)=2646.070 E(IMPR)=163.585 E(VDW )=-10048.854 E(ELEC)=-21316.078 | | E(HARM)=0.000 E(CDIH)=2.495 E(NOE )=12.476 E(SANI)=100.798 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-27154.306 grad(E)=5.352 E(BOND)=739.571 E(ANGL)=551.633 | | E(DIHE)=2646.045 E(IMPR)=165.551 E(VDW )=-10058.091 E(ELEC)=-21314.758 | | E(HARM)=0.000 E(CDIH)=2.479 E(NOE )=12.472 E(SANI)=100.792 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-27177.521 grad(E)=4.301 E(BOND)=737.620 E(ANGL)=552.714 | | E(DIHE)=2645.955 E(IMPR)=162.707 E(VDW )=-10082.615 E(ELEC)=-21309.605 | | E(HARM)=0.000 E(CDIH)=2.502 E(NOE )=12.428 E(SANI)=100.772 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-27180.004 grad(E)=5.808 E(BOND)=738.178 E(ANGL)=555.001 | | E(DIHE)=2645.938 E(IMPR)=165.813 E(VDW )=-10093.356 E(ELEC)=-21307.271 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=12.410 E(SANI)=100.769 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-27188.767 grad(E)=11.734 E(BOND)=741.022 E(ANGL)=554.022 | | E(DIHE)=2645.916 E(IMPR)=179.644 E(VDW )=-10125.435 E(ELEC)=-21299.590 | | E(HARM)=0.000 E(CDIH)=2.648 E(NOE )=12.308 E(SANI)=100.697 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-27195.479 grad(E)=6.797 E(BOND)=738.550 E(ANGL)=552.820 | | E(DIHE)=2645.910 E(IMPR)=167.186 E(VDW )=-10112.951 E(ELEC)=-21302.655 | | E(HARM)=0.000 E(CDIH)=2.594 E(NOE )=12.347 E(SANI)=100.720 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-27215.545 grad(E)=3.868 E(BOND)=739.573 E(ANGL)=549.032 | | E(DIHE)=2645.889 E(IMPR)=162.236 E(VDW )=-10131.268 E(ELEC)=-21296.627 | | E(HARM)=0.000 E(CDIH)=2.673 E(NOE )=12.273 E(SANI)=100.674 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-27217.474 grad(E)=4.619 E(BOND)=741.290 E(ANGL)=548.892 | | E(DIHE)=2645.895 E(IMPR)=163.655 E(VDW )=-10138.733 E(ELEC)=-21294.082 | | E(HARM)=0.000 E(CDIH)=2.707 E(NOE )=12.243 E(SANI)=100.660 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-27234.011 grad(E)=3.733 E(BOND)=736.098 E(ANGL)=543.307 | | E(DIHE)=2645.728 E(IMPR)=162.917 E(VDW )=-10153.266 E(ELEC)=-21284.321 | | E(HARM)=0.000 E(CDIH)=2.675 E(NOE )=12.182 E(SANI)=100.668 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-27241.113 grad(E)=6.228 E(BOND)=732.924 E(ANGL)=540.351 | | E(DIHE)=2645.563 E(IMPR)=167.452 E(VDW )=-10170.368 E(ELEC)=-21272.481 | | E(HARM)=0.000 E(CDIH)=2.638 E(NOE )=12.113 E(SANI)=100.694 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-27236.004 grad(E)=11.506 E(BOND)=732.809 E(ANGL)=534.810 | | E(DIHE)=2645.277 E(IMPR)=183.329 E(VDW )=-10192.544 E(ELEC)=-21254.830 | | E(HARM)=0.000 E(CDIH)=2.672 E(NOE )=11.937 E(SANI)=100.537 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-27251.775 grad(E)=4.602 E(BOND)=731.286 E(ANGL)=535.791 | | E(DIHE)=2645.414 E(IMPR)=165.616 E(VDW )=-10180.647 E(ELEC)=-21264.531 | | E(HARM)=0.000 E(CDIH)=2.652 E(NOE )=12.031 E(SANI)=100.614 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-27262.197 grad(E)=3.770 E(BOND)=726.469 E(ANGL)=532.521 | | E(DIHE)=2645.373 E(IMPR)=163.805 E(VDW )=-10186.257 E(ELEC)=-21259.304 | | E(HARM)=0.000 E(CDIH)=2.670 E(NOE )=11.986 E(SANI)=100.539 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-27267.641 grad(E)=6.247 E(BOND)=720.879 E(ANGL)=529.618 | | E(DIHE)=2645.344 E(IMPR)=167.354 E(VDW )=-10193.988 E(ELEC)=-21251.907 | | E(HARM)=0.000 E(CDIH)=2.698 E(NOE )=11.923 E(SANI)=100.439 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-27279.601 grad(E)=6.140 E(BOND)=710.787 E(ANGL)=527.352 | | E(DIHE)=2645.387 E(IMPR)=168.321 E(VDW )=-10207.628 E(ELEC)=-21238.626 | | E(HARM)=0.000 E(CDIH)=2.738 E(NOE )=11.816 E(SANI)=100.253 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-27280.373 grad(E)=4.788 E(BOND)=712.417 E(ANGL)=527.323 | | E(DIHE)=2645.370 E(IMPR)=165.905 E(VDW )=-10204.989 E(ELEC)=-21241.252 | | E(HARM)=0.000 E(CDIH)=2.730 E(NOE )=11.837 E(SANI)=100.287 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-27292.197 grad(E)=3.520 E(BOND)=706.579 E(ANGL)=525.448 | | E(DIHE)=2645.384 E(IMPR)=162.726 E(VDW )=-10211.125 E(ELEC)=-21235.925 | | E(HARM)=0.000 E(CDIH)=2.720 E(NOE )=11.794 E(SANI)=100.202 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-27298.644 grad(E)=4.975 E(BOND)=700.081 E(ANGL)=525.133 | | E(DIHE)=2645.428 E(IMPR)=164.156 E(VDW )=-10219.842 E(ELEC)=-21228.129 | | E(HARM)=0.000 E(CDIH)=2.708 E(NOE )=11.734 E(SANI)=100.087 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-27318.490 grad(E)=4.596 E(BOND)=693.075 E(ANGL)=518.545 | | E(DIHE)=2645.421 E(IMPR)=163.799 E(VDW )=-10246.368 E(ELEC)=-21207.101 | | E(HARM)=0.000 E(CDIH)=2.627 E(NOE )=11.576 E(SANI)=99.937 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27318.637 grad(E)=4.999 E(BOND)=692.705 E(ANGL)=518.219 | | E(DIHE)=2645.425 E(IMPR)=164.789 E(VDW )=-10248.753 E(ELEC)=-21205.129 | | E(HARM)=0.000 E(CDIH)=2.620 E(NOE )=11.562 E(SANI)=99.925 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-27336.128 grad(E)=5.003 E(BOND)=690.847 E(ANGL)=516.160 | | E(DIHE)=2645.471 E(IMPR)=163.928 E(VDW )=-10277.355 E(ELEC)=-21188.987 | | E(HARM)=0.000 E(CDIH)=2.485 E(NOE )=11.432 E(SANI)=99.892 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27336.405 grad(E)=4.425 E(BOND)=690.725 E(ANGL)=515.965 | | E(DIHE)=2645.462 E(IMPR)=162.643 E(VDW )=-10274.259 E(ELEC)=-21190.779 | | E(HARM)=0.000 E(CDIH)=2.499 E(NOE )=11.445 E(SANI)=99.894 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-27349.899 grad(E)=6.752 E(BOND)=690.801 E(ANGL)=514.537 | | E(DIHE)=2645.428 E(IMPR)=164.818 E(VDW )=-10301.034 E(ELEC)=-21178.111 | | E(HARM)=0.000 E(CDIH)=2.420 E(NOE )=11.329 E(SANI)=99.912 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-27349.909 grad(E)=6.575 E(BOND)=690.760 E(ANGL)=514.522 | | E(DIHE)=2645.428 E(IMPR)=164.499 E(VDW )=-10300.339 E(ELEC)=-21178.446 | | E(HARM)=0.000 E(CDIH)=2.422 E(NOE )=11.332 E(SANI)=99.911 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-27365.441 grad(E)=3.698 E(BOND)=692.294 E(ANGL)=516.333 | | E(DIHE)=2645.703 E(IMPR)=160.148 E(VDW )=-10328.299 E(ELEC)=-21165.144 | | E(HARM)=0.000 E(CDIH)=2.364 E(NOE )=11.216 E(SANI)=99.944 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-27365.792 grad(E)=4.171 E(BOND)=692.864 E(ANGL)=517.064 | | E(DIHE)=2645.758 E(IMPR)=160.922 E(VDW )=-10333.081 E(ELEC)=-21162.822 | | E(HARM)=0.000 E(CDIH)=2.355 E(NOE )=11.196 E(SANI)=99.952 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-27376.302 grad(E)=3.164 E(BOND)=691.567 E(ANGL)=518.403 | | E(DIHE)=2645.687 E(IMPR)=159.230 E(VDW )=-10347.414 E(ELEC)=-21157.213 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=11.146 E(SANI)=99.945 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-27385.135 grad(E)=4.171 E(BOND)=691.617 E(ANGL)=524.472 | | E(DIHE)=2645.572 E(IMPR)=162.145 E(VDW )=-10376.734 E(ELEC)=-21145.535 | | E(HARM)=0.000 E(CDIH)=2.332 E(NOE )=11.045 E(SANI)=99.951 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-27405.952 grad(E)=4.268 E(BOND)=690.026 E(ANGL)=525.316 | | E(DIHE)=2645.445 E(IMPR)=164.770 E(VDW )=-10431.286 E(ELEC)=-21113.459 | | E(HARM)=0.000 E(CDIH)=2.343 E(NOE )=10.866 E(SANI)=100.026 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-27406.075 grad(E)=4.603 E(BOND)=690.236 E(ANGL)=525.801 | | E(DIHE)=2645.444 E(IMPR)=165.724 E(VDW )=-10435.705 E(ELEC)=-21110.806 | | E(HARM)=0.000 E(CDIH)=2.344 E(NOE )=10.852 E(SANI)=100.034 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-27394.936 grad(E)=15.382 E(BOND)=688.657 E(ANGL)=524.505 | | E(DIHE)=2645.558 E(IMPR)=197.737 E(VDW )=-10492.266 E(ELEC)=-21072.489 | | E(HARM)=0.000 E(CDIH)=2.352 E(NOE )=10.710 E(SANI)=100.300 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-27414.337 grad(E)=5.478 E(BOND)=688.813 E(ANGL)=524.397 | | E(DIHE)=2645.478 E(IMPR)=167.671 E(VDW )=-10458.280 E(ELEC)=-21095.689 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=10.793 E(SANI)=100.133 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-27428.126 grad(E)=3.964 E(BOND)=686.323 E(ANGL)=521.604 | | E(DIHE)=2645.548 E(IMPR)=165.719 E(VDW )=-10479.823 E(ELEC)=-21080.864 | | E(HARM)=0.000 E(CDIH)=2.343 E(NOE )=10.751 E(SANI)=100.273 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-27439.362 grad(E)=4.172 E(BOND)=685.381 E(ANGL)=520.862 | | E(DIHE)=2645.769 E(IMPR)=168.369 E(VDW )=-10522.557 E(ELEC)=-21050.789 | | E(HARM)=0.000 E(CDIH)=2.347 E(NOE )=10.676 E(SANI)=100.580 | ------------------------------------------------------------------------------- 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 5899 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5899 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_03.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_03_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_03.vio" (string) CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_03.vio opened. CNSsolve> set print_file=$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 =-5049.454 grad(E)=7.265 E(BOND)=389.478 E(ANGL)=489.124 | | E(DIHE)=661.442 E(IMPR)=168.369 E(VDW )=-1072.136 E(ELEC)=-5799.334 | | E(HARM)=0.000 E(CDIH)=2.347 E(NOE )=10.676 E(SANI)=100.580 | ------------------------------------------------------------------------------- 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 =-5049.454 grad(E)=7.265 E(BOND)=389.478 E(ANGL)=489.124 | | E(DIHE)=661.442 E(IMPR)=168.369 E(VDW )=-1072.136 E(ELEC)=-5799.334 | | E(HARM)=0.000 E(CDIH)=2.347 E(NOE )=10.676 E(SANI)=100.580 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.737836E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 1.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.443 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.443375 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.013 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.130130E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.875 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.875468 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 50 RMS deviation= 1.924 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.92378 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1199 RMS deviation= 41.372 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.3718 (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 $RMS_SANI set to 1.54580 (real) CNSsolve> evaluate ($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, $sani CNSsolve> do (q=1) (all) SELRPN: 5899 atoms have been selected out of 5899 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5899 ASSFIL: file resa_03.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_03_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: 23720256 bytes Maximum dynamic memory overhead: 3872 bytes Program started at: 14:40:23 on 29-Apr-2011 Program stopped at: 14:47:00 on 29-Apr-2011 CPU time used: 396.5027 seconds ============================================================