============================================================ | | | 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 = 498037388 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.498037E+09 (real) CNSsolve>evaluate ($count = 4 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 4.00000 (real) CNSsolve>evaluate ($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_04.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_04.pdb" (string) CNSsolve> evaluate ($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 = 6.279 ) EVALUATE: symbol $DA1 set to 6.27900 (real) CNSsolve> evaluate ($rhomb1 = 0.604 ) EVALUATE: symbol $RHOMB1 set to 0.604000 (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_04.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_04.pdb" (string) CNSsolve> evaluate ($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 = -6.663 ) EVALUATE: symbol $DA2 set to -6.66300 (real) CNSsolve> evaluate ($rhomb2 = 0.283 ) EVALUATE: symbol $RHOMB2 set to 0.283000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_4.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_4.pdb opened. COOR>REMARK FILENAME="sa_cns_4.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 14:40:10 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 4.719 0.624 -3.578 1.00 43.51 A COOR>ATOM 2 CB MET A 1 6.091 -0.191 -2.152 1.00 43.14 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_04.pdb opened. COOR>ATOM 9900 X ANI 900 -4.333 -21.477 23.477 1.00 0.00 COOR>ATOM 9901 Y ANI 900 -4.088 -20.197 22.927 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_04.pdb opened. COOR>ATOM 9904 X ANI 901 13.334 -38.106 49.648 1.00 0.00 COOR>ATOM 9905 Y ANI 901 14.100 -37.546 48.600 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 = 20.198000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 20.1980 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.408000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.4080 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -0.395000 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 18.822000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 18.8220 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -27.270000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -27.2700 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 4.22400 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 9.755000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 9.75500 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -37.709000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -37.7090 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 13.9770 (real) CNSsolve> CNSsolve> coord translate COOR-TRAN> selection = ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 COOR: using atom subset. COOR-TRAN> vector = ( $x_centr $y_centr $z_centr ) COOR-TRAN> end COOR: translation vector =( -0.395000 4.224000 13.977000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> do (refx = x) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refy = y) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refz = z) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> CNSsolve> {* ------- generate water layer ------ *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> do (segid = "PROT") (segid " ") SELRPN: 8 atoms have been selected out of 2290 CNSsolve> @TOPOWAT:generate_water.cns ASSFIL: file generate_water.cns opened. CNSsolve>!$Revision: 2.2 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: generate_water.cns,v $ CNSsolve> CNSsolve>! generate_water.cns CNSsolve>! soaks a protein structure in a layer of water CNSsolve>! can be applied iteratively (using dyncount > 1) CNSsolve>! CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>eval ($boxlength = 18.856) ! length of Brooks' water box EVALUATE: symbol $BOXLENGTH set to 18.8560 (real) CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) EVALUATE: symbol $THICKNESS set to 8.00000 (real) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) EVALUATE: symbol $PW_DIST set to 4.00000 (real) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule EVALUATE: symbol $WATER_DIAM set to 2.40000 (real) CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) EVALUATE: symbol $DYNCOUNT set to 1.00000 (real) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) EVALUATE: symbol $WATER set to "WAT1" (string) CNSsolve> CNSsolve>!evaluate ($par_nonbonded = "OPLSX") {* Added 2010, RTT *} CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 19.803000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 19.8030 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.803000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.8030 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 23.046000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 23.0460 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.046000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -23.0460 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 23.732000 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 23.7320 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.732000 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -23.7320 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 3.00000 (real) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 4.00000 (real) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 4.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 20.7750 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 24.0180 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 24.7040 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -39.6310 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -20.7750 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -42.8740 (real) CNSsolve> while ($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 $YTRANS set to -24.0180 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2938(MAXA= 1000000) NBOND= 2732(MAXB= 1000000) -> NTHETA= 4406(MAXT= 2000000) NGRP= 354(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2938 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2938 COOR: using atom subset. COOR: translation vector =( -20.775000 -24.018000 -24.704000 ) COOR: selected 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 $thickness) SELRPN: 214 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2296(MAXA= 1000000) NBOND= 2304(MAXB= 1000000) -> NTHETA= 4192(MAXT= 2000000) NGRP= 140(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 2296 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2944(MAXA= 1000000) NBOND= 2736(MAXB= 1000000) -> NTHETA= 4408(MAXT= 2000000) NGRP= 356(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2944 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2944 COOR: using atom subset. COOR: translation vector =( -20.775000 -24.018000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2944 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 10 atoms have been selected out of 2944 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2944 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 2944 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 2944 Status of internal molecular topology database: -> NATOM= 2368(MAXA= 1000000) NBOND= 2352(MAXB= 1000000) -> NTHETA= 4216(MAXT= 2000000) NGRP= 164(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 2368 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3016(MAXA= 1000000) NBOND= 2784(MAXB= 1000000) -> NTHETA= 4432(MAXT= 2000000) NGRP= 380(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3016 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3016 COOR: using atom subset. COOR: translation vector =( -20.775000 -24.018000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3016 CNSsolve> ! all new water 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 3016 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3016 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 171 atoms have been selected out of 3016 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 3016 Status of internal molecular topology database: -> NATOM= 2467(MAXA= 1000000) NBOND= 2418(MAXB= 1000000) -> NTHETA= 4249(MAXT= 2000000) NGRP= 197(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 2467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3115(MAXA= 1000000) NBOND= 2850(MAXB= 1000000) -> NTHETA= 4465(MAXT= 2000000) NGRP= 413(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3115 COOR: using atom subset. COOR: translation vector =( -20.775000 -24.018000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3115 CNSsolve> ! all new water 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 3115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3115 Status of internal molecular topology database: -> NATOM= 2467(MAXA= 1000000) NBOND= 2418(MAXB= 1000000) -> NTHETA= 4249(MAXT= 2000000) NGRP= 197(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -5.16200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3115(MAXA= 1000000) NBOND= 2850(MAXB= 1000000) -> NTHETA= 4465(MAXT= 2000000) NGRP= 413(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3115 COOR: using atom subset. COOR: translation vector =( -20.775000 -5.162000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3115 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 24 atoms have been selected out of 3115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 146 atoms have been selected out of 3115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 3115 Status of internal molecular topology database: -> NATOM= 2605(MAXA= 1000000) NBOND= 2510(MAXB= 1000000) -> NTHETA= 4295(MAXT= 2000000) NGRP= 243(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 2605 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3253(MAXA= 1000000) NBOND= 2942(MAXB= 1000000) -> NTHETA= 4511(MAXT= 2000000) NGRP= 459(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3253 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3253 COOR: using atom subset. COOR: translation vector =( -20.775000 -5.162000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3253 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 81 atoms have been selected out of 3253 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3253 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 74 atoms have been selected out of 3253 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 3253 Status of internal molecular topology database: -> NATOM= 2788(MAXA= 1000000) NBOND= 2632(MAXB= 1000000) -> NTHETA= 4356(MAXT= 2000000) NGRP= 304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 2788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3436 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3436 COOR: using atom subset. COOR: translation vector =( -20.775000 -5.162000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3436 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 50 atoms have been selected out of 3436 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3436 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 104 atoms have been selected out of 3436 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3436 Status of internal molecular topology database: -> NATOM= 2974(MAXA= 1000000) NBOND= 2756(MAXB= 1000000) -> NTHETA= 4418(MAXT= 2000000) NGRP= 366(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 2974 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3622(MAXA= 1000000) NBOND= 3188(MAXB= 1000000) -> NTHETA= 4634(MAXT= 2000000) NGRP= 582(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3622 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3622 COOR: using atom subset. COOR: translation vector =( -20.775000 -5.162000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3622 CNSsolve> ! all new water 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 3622 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3622 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3622 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3622 Status of internal molecular topology database: -> NATOM= 2977(MAXA= 1000000) NBOND= 2758(MAXB= 1000000) -> NTHETA= 4419(MAXT= 2000000) NGRP= 367(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2977 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 13.6940 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3625 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3625 COOR: using atom subset. COOR: translation vector =( -20.775000 13.694000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3625 CNSsolve> ! all new water 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 3625 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3625 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 188 atoms have been selected out of 3625 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 579 atoms have been selected out of 3625 Status of internal molecular topology database: -> NATOM= 3046(MAXA= 1000000) NBOND= 2804(MAXB= 1000000) -> NTHETA= 4442(MAXT= 2000000) NGRP= 390(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 69 atoms have been selected out of 3046 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3694(MAXA= 1000000) NBOND= 3236(MAXB= 1000000) -> NTHETA= 4658(MAXT= 2000000) NGRP= 606(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3694 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3694 COOR: using atom subset. COOR: translation vector =( -20.775000 13.694000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 144 atoms have been selected out of 3694 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 3694 Status of internal molecular topology database: -> NATOM= 3187(MAXA= 1000000) NBOND= 2898(MAXB= 1000000) -> NTHETA= 4489(MAXT= 2000000) NGRP= 437(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 3187 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3835(MAXA= 1000000) NBOND= 3330(MAXB= 1000000) -> NTHETA= 4705(MAXT= 2000000) NGRP= 653(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3835 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3835 COOR: using atom subset. COOR: translation vector =( -20.775000 13.694000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3835 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3835 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3835 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 191 atoms have been selected out of 3835 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 3835 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.775000 13.694000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water 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 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 32.5500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.775000 32.550000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water 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 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.775000 32.550000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water 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 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.775000 32.550000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water 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 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.775000 32.550000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water 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 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -1.91900 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -42.8740 (real) CNSsolve> while ($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 $YTRANS set to -24.0180 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -1.919000 -24.018000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 9 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3343(MAXA= 1000000) NBOND= 3002(MAXB= 1000000) -> NTHETA= 4541(MAXT= 2000000) NGRP= 489(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 3343 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3991(MAXA= 1000000) NBOND= 3434(MAXB= 1000000) -> NTHETA= 4757(MAXT= 2000000) NGRP= 705(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3991 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3991 COOR: using atom subset. COOR: translation vector =( -1.919000 -24.018000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3991 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 79 atoms have been selected out of 3991 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3991 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 72 atoms have been selected out of 3991 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 3991 Status of internal molecular topology database: -> NATOM= 3538(MAXA= 1000000) NBOND= 3132(MAXB= 1000000) -> NTHETA= 4606(MAXT= 2000000) NGRP= 554(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 3538 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4186(MAXA= 1000000) NBOND= 3564(MAXB= 1000000) -> NTHETA= 4822(MAXT= 2000000) NGRP= 770(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4186 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4186 COOR: using atom subset. COOR: translation vector =( -1.919000 -24.018000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4186 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 26 atoms have been selected out of 4186 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4186 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 145 atoms have been selected out of 4186 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 4186 Status of internal molecular topology database: -> NATOM= 3673(MAXA= 1000000) NBOND= 3222(MAXB= 1000000) -> NTHETA= 4651(MAXT= 2000000) NGRP= 599(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 3673 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4321(MAXA= 1000000) NBOND= 3654(MAXB= 1000000) -> NTHETA= 4867(MAXT= 2000000) NGRP= 815(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4321 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4321 COOR: using atom subset. COOR: translation vector =( -1.919000 -24.018000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4321 CNSsolve> ! all new water 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 4321 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4321 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 4321 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 4321 Status of internal molecular topology database: -> NATOM= 3676(MAXA= 1000000) NBOND= 3224(MAXB= 1000000) -> NTHETA= 4652(MAXT= 2000000) NGRP= 600(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3676 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -5.16200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4324(MAXA= 1000000) NBOND= 3656(MAXB= 1000000) -> NTHETA= 4868(MAXT= 2000000) NGRP= 816(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4324 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4324 COOR: using atom subset. COOR: translation vector =( -1.919000 -5.162000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4324 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 81 atoms have been selected out of 4324 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4324 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 71 atoms have been selected out of 4324 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 4324 Status of internal molecular topology database: -> NATOM= 3868(MAXA= 1000000) NBOND= 3352(MAXB= 1000000) -> NTHETA= 4716(MAXT= 2000000) NGRP= 664(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 3868 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4516(MAXA= 1000000) NBOND= 3784(MAXB= 1000000) -> NTHETA= 4932(MAXT= 2000000) NGRP= 880(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4516 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4516 COOR: using atom subset. COOR: translation vector =( -1.919000 -5.162000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4516 CNSsolve> ! all new water 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 4516 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4516 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4516 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4516 Status of internal molecular topology database: -> NATOM= 3868(MAXA= 1000000) NBOND= 3352(MAXB= 1000000) -> NTHETA= 4716(MAXT= 2000000) NGRP= 664(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3868 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4516(MAXA= 1000000) NBOND= 3784(MAXB= 1000000) -> NTHETA= 4932(MAXT= 2000000) NGRP= 880(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4516 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4516 COOR: using atom subset. COOR: translation vector =( -1.919000 -5.162000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4516 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 188 atoms have been selected out of 4516 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4516 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4516 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 4516 Status of internal molecular topology database: -> NATOM= 3946(MAXA= 1000000) NBOND= 3404(MAXB= 1000000) -> NTHETA= 4742(MAXT= 2000000) NGRP= 690(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 3946 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4594(MAXA= 1000000) NBOND= 3836(MAXB= 1000000) -> NTHETA= 4958(MAXT= 2000000) NGRP= 906(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4594 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4594 COOR: using atom subset. COOR: translation vector =( -1.919000 -5.162000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4594 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 10 atoms have been selected out of 4594 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4594 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 163 atoms have been selected out of 4594 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 4594 Status of internal molecular topology database: -> NATOM= 4075(MAXA= 1000000) NBOND= 3490(MAXB= 1000000) -> NTHETA= 4785(MAXT= 2000000) NGRP= 733(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 4075 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 13.6940 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4723(MAXA= 1000000) NBOND= 3922(MAXB= 1000000) -> NTHETA= 5001(MAXT= 2000000) NGRP= 949(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4723 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4723 COOR: using atom subset. COOR: translation vector =( -1.919000 13.694000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4723 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 4723 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4723 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 180 atoms have been selected out of 4723 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 4723 Status of internal molecular topology database: -> NATOM= 4150(MAXA= 1000000) NBOND= 3540(MAXB= 1000000) -> NTHETA= 4810(MAXT= 2000000) NGRP= 758(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 4150 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4798(MAXA= 1000000) NBOND= 3972(MAXB= 1000000) -> NTHETA= 5026(MAXT= 2000000) NGRP= 974(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4798 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4798 COOR: using atom subset. COOR: translation vector =( -1.919000 13.694000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4798 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 74 atoms have been selected out of 4798 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4798 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 78 atoms have been selected out of 4798 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 4798 Status of internal molecular topology database: -> NATOM= 4342(MAXA= 1000000) NBOND= 3668(MAXB= 1000000) -> NTHETA= 4874(MAXT= 2000000) NGRP= 822(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 4342 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4990(MAXA= 1000000) NBOND= 4100(MAXB= 1000000) -> NTHETA= 5090(MAXT= 2000000) NGRP= 1038(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4990 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4990 COOR: using atom subset. COOR: translation vector =( -1.919000 13.694000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4990 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 46 atoms have been selected out of 4990 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4990 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 96 atoms have been selected out of 4990 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 4990 Status of internal molecular topology database: -> NATOM= 4564(MAXA= 1000000) NBOND= 3816(MAXB= 1000000) -> NTHETA= 4948(MAXT= 2000000) NGRP= 896(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 4564 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5212(MAXA= 1000000) NBOND= 4248(MAXB= 1000000) -> NTHETA= 5164(MAXT= 2000000) NGRP= 1112(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5212 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5212 COOR: using atom subset. COOR: translation vector =( -1.919000 13.694000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5212 CNSsolve> ! all new water 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 5212 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5212 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 5212 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5212 Status of internal molecular topology database: -> NATOM= 4588(MAXA= 1000000) NBOND= 3832(MAXB= 1000000) -> NTHETA= 4956(MAXT= 2000000) NGRP= 904(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4588 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 32.5500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5236(MAXA= 1000000) NBOND= 4264(MAXB= 1000000) -> NTHETA= 5172(MAXT= 2000000) NGRP= 1120(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5236 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5236 COOR: using atom subset. COOR: translation vector =( -1.919000 32.550000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5236 CNSsolve> ! all new water 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 5236 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5236 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5236 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5236 Status of internal molecular topology database: -> NATOM= 4588(MAXA= 1000000) NBOND= 3832(MAXB= 1000000) -> NTHETA= 4956(MAXT= 2000000) NGRP= 904(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4588 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5236(MAXA= 1000000) NBOND= 4264(MAXB= 1000000) -> NTHETA= 5172(MAXT= 2000000) NGRP= 1120(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5236 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5236 COOR: using atom subset. COOR: translation vector =( -1.919000 32.550000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5236 CNSsolve> ! all new water 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 5236 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5236 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 5236 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 5236 Status of internal molecular topology database: -> NATOM= 4591(MAXA= 1000000) NBOND= 3834(MAXB= 1000000) -> NTHETA= 4957(MAXT= 2000000) NGRP= 905(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 4591 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5239(MAXA= 1000000) NBOND= 4266(MAXB= 1000000) -> NTHETA= 5173(MAXT= 2000000) NGRP= 1121(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5239 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5239 COOR: using atom subset. COOR: translation vector =( -1.919000 32.550000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5239 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 5239 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5239 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 5239 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 5239 Status of internal molecular topology database: -> NATOM= 4630(MAXA= 1000000) NBOND= 3860(MAXB= 1000000) -> NTHETA= 4970(MAXT= 2000000) NGRP= 918(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 4630 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5278(MAXA= 1000000) NBOND= 4292(MAXB= 1000000) -> NTHETA= 5186(MAXT= 2000000) NGRP= 1134(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5278 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5278 COOR: using atom subset. COOR: translation vector =( -1.919000 32.550000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5278 CNSsolve> ! all new water 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 5278 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5278 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5278 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5278 Status of internal molecular topology database: -> NATOM= 4630(MAXA= 1000000) NBOND= 3860(MAXB= 1000000) -> NTHETA= 4970(MAXT= 2000000) NGRP= 918(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4630 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 16.9370 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -42.8740 (real) CNSsolve> while ($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 $YTRANS set to -24.0180 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5278(MAXA= 1000000) NBOND= 4292(MAXB= 1000000) -> NTHETA= 5186(MAXT= 2000000) NGRP= 1134(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5278 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5278 COOR: using atom subset. COOR: translation vector =( 16.937000 -24.018000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5278 CNSsolve> ! all new water 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 5278 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5278 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 206 atoms have been selected out of 5278 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5278 Status of internal molecular topology database: -> NATOM= 4654(MAXA= 1000000) NBOND= 3876(MAXB= 1000000) -> NTHETA= 4978(MAXT= 2000000) NGRP= 926(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4654 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5302(MAXA= 1000000) NBOND= 4308(MAXB= 1000000) -> NTHETA= 5194(MAXT= 2000000) NGRP= 1142(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5302 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5302 COOR: using atom subset. COOR: translation vector =( 16.937000 -24.018000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5302 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 17 atoms have been selected out of 5302 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5302 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 5302 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 5302 Status of internal molecular topology database: -> NATOM= 4765(MAXA= 1000000) NBOND= 3950(MAXB= 1000000) -> NTHETA= 5015(MAXT= 2000000) NGRP= 963(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 4765 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 16.937000 -24.018000 13.008000 ) COOR: selected 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: 4 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 $thickness) SELRPN: 193 atoms have been selected out of 5413 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 5413 Status of internal molecular topology database: -> NATOM= 4822(MAXA= 1000000) NBOND= 3988(MAXB= 1000000) -> NTHETA= 5034(MAXT= 2000000) NGRP= 982(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 4822 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5470(MAXA= 1000000) NBOND= 4420(MAXB= 1000000) -> NTHETA= 5250(MAXT= 2000000) NGRP= 1198(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5470 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5470 COOR: using atom subset. COOR: translation vector =( 16.937000 -24.018000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5470 CNSsolve> ! all new water 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 5470 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5470 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5470 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5470 Status of internal molecular topology database: -> NATOM= 4822(MAXA= 1000000) NBOND= 3988(MAXB= 1000000) -> NTHETA= 5034(MAXT= 2000000) NGRP= 982(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4822 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -5.16200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5470(MAXA= 1000000) NBOND= 4420(MAXB= 1000000) -> NTHETA= 5250(MAXT= 2000000) NGRP= 1198(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5470 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5470 COOR: using atom subset. COOR: translation vector =( 16.937000 -5.162000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5470 CNSsolve> ! all new water 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 5470 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5470 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 5470 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 546 atoms have been selected out of 5470 Status of internal molecular topology database: -> NATOM= 4924(MAXA= 1000000) NBOND= 4056(MAXB= 1000000) -> NTHETA= 5068(MAXT= 2000000) NGRP= 1016(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 102 atoms have been selected out of 4924 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5572(MAXA= 1000000) NBOND= 4488(MAXB= 1000000) -> NTHETA= 5284(MAXT= 2000000) NGRP= 1232(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5572 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5572 COOR: using atom subset. COOR: translation vector =( 16.937000 -5.162000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5572 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 90 atoms have been selected out of 5572 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5572 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 65 atoms have been selected out of 5572 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 5572 Status of internal molecular topology database: -> NATOM= 5107(MAXA= 1000000) NBOND= 4178(MAXB= 1000000) -> NTHETA= 5129(MAXT= 2000000) NGRP= 1077(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 5107 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5755(MAXA= 1000000) NBOND= 4610(MAXB= 1000000) -> NTHETA= 5345(MAXT= 2000000) NGRP= 1293(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5755 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5755 COOR: using atom subset. COOR: translation vector =( 16.937000 -5.162000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5755 CNSsolve> ! all new water 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 5755 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5755 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 112 atoms have been selected out of 5755 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 5755 Status of internal molecular topology database: -> NATOM= 5293(MAXA= 1000000) NBOND= 4302(MAXB= 1000000) -> NTHETA= 5191(MAXT= 2000000) NGRP= 1139(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 5293 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5941(MAXA= 1000000) NBOND= 4734(MAXB= 1000000) -> NTHETA= 5407(MAXT= 2000000) NGRP= 1355(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5941 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5941 COOR: using atom subset. COOR: translation vector =( 16.937000 -5.162000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5941 CNSsolve> ! all new water 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 5941 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5941 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 5941 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5941 Status of internal molecular topology database: -> NATOM= 5317(MAXA= 1000000) NBOND= 4318(MAXB= 1000000) -> NTHETA= 5199(MAXT= 2000000) NGRP= 1147(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 5317 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 13.6940 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5965(MAXA= 1000000) NBOND= 4750(MAXB= 1000000) -> NTHETA= 5415(MAXT= 2000000) NGRP= 1363(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5965 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5965 COOR: using atom subset. COOR: translation vector =( 16.937000 13.694000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5965 CNSsolve> ! all new water 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 5965 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5965 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5965 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5965 Status of internal molecular topology database: -> NATOM= 5323(MAXA= 1000000) NBOND= 4322(MAXB= 1000000) -> NTHETA= 5201(MAXT= 2000000) NGRP= 1149(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5323 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5971(MAXA= 1000000) NBOND= 4754(MAXB= 1000000) -> NTHETA= 5417(MAXT= 2000000) NGRP= 1365(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5971 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5971 COOR: using atom subset. COOR: translation vector =( 16.937000 13.694000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 24 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5971 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 135 atoms have been selected out of 5971 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 477 atoms have been selected out of 5971 Status of internal molecular topology database: -> NATOM= 5494(MAXA= 1000000) NBOND= 4436(MAXB= 1000000) -> NTHETA= 5258(MAXT= 2000000) NGRP= 1206(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 171 atoms have been selected out of 5494 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6142(MAXA= 1000000) NBOND= 4868(MAXB= 1000000) -> NTHETA= 5474(MAXT= 2000000) NGRP= 1422(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6142 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6142 COOR: using atom subset. COOR: translation vector =( 16.937000 13.694000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6142 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 77 atoms have been selected out of 6142 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6142 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 68 atoms have been selected out of 6142 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 6142 Status of internal molecular topology database: -> NATOM= 5707(MAXA= 1000000) NBOND= 4578(MAXB= 1000000) -> NTHETA= 5329(MAXT= 2000000) NGRP= 1277(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 5707 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6355(MAXA= 1000000) NBOND= 5010(MAXB= 1000000) -> NTHETA= 5545(MAXT= 2000000) NGRP= 1493(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6355 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6355 COOR: using atom subset. COOR: translation vector =( 16.937000 13.694000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6355 CNSsolve> ! all new water 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 6355 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6355 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6355 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6355 Status of internal molecular topology database: -> NATOM= 5710(MAXA= 1000000) NBOND= 4580(MAXB= 1000000) -> NTHETA= 5330(MAXT= 2000000) NGRP= 1278(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5710 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 32.5500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6358(MAXA= 1000000) NBOND= 5012(MAXB= 1000000) -> NTHETA= 5546(MAXT= 2000000) NGRP= 1494(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6358 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6358 COOR: using atom subset. COOR: translation vector =( 16.937000 32.550000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6358 CNSsolve> ! all new water 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 6358 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6358 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6358 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6358 Status of internal molecular topology database: -> NATOM= 5710(MAXA= 1000000) NBOND= 4580(MAXB= 1000000) -> NTHETA= 5330(MAXT= 2000000) NGRP= 1278(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5710 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6358(MAXA= 1000000) NBOND= 5012(MAXB= 1000000) -> NTHETA= 5546(MAXT= 2000000) NGRP= 1494(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6358 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6358 COOR: using atom subset. COOR: translation vector =( 16.937000 32.550000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6358 CNSsolve> ! all new water 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 6358 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6358 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6358 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6358 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 16.937000 32.550000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water 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 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 16.937000 32.550000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 35.7930 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -42.8740 (real) CNSsolve> while ($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 $YTRANS set to -24.0180 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -24.018000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -24.018000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -24.018000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -24.018000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -5.16200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -5.162000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -5.162000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -5.162000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 -5.162000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 13.6940 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 13.694000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 13.694000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 13.694000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 13.694000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 32.5500 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.5600 (real) CNSsolve> while ($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 $ZTRANS set to -24.7040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 32.550000 -24.704000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.84800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 32.550000 -5.848000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.0080 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 32.550000 13.008000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 31.8640 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 35.793000 32.550000 31.864000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5773 atoms have been selected out of 5773 CNSsolve>show min (store1) (segid w*) SELRPN: 3483 atoms have been selected out of 5773 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3483 atoms have been selected out of 5773 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3483 atoms have been selected out of 5773 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3483 atoms have been selected out of 5773 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5773 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5773 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 $WATERNAM0 set to "refinedPDB_w/resa_04_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_04_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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 3 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 2 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5773 SELRPN: 1 atoms have been selected out of 5773 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 5773 SELRPN: 1 atoms have been selected out of 5773 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.279 0.604 SANI> @@$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 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.663 0.283 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5773 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5773 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5773 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3483 atoms have been selected out of 5773 SELRPN: 3483 atoms have been selected out of 5773 SELRPN: 3483 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 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 5773 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10449 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10543 exclusions and 5857 interactions(1-4) NBONDS: found 585362 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10507.292 grad(E)=10.011 E(BOND)=2.342 E(ANGL)=5.388 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=889.282 E(ELEC)=-13518.935 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10596.312 grad(E)=8.406 E(BOND)=6.866 E(ANGL)=11.810 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=880.822 E(ELEC)=-13610.440 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10735.911 grad(E)=7.685 E(BOND)=97.755 E(ANGL)=138.385 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=852.018 E(ELEC)=-13938.700 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10908.334 grad(E)=6.029 E(BOND)=227.816 E(ANGL)=59.329 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=829.107 E(ELEC)=-14139.216 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10979.291 grad(E)=6.590 E(BOND)=460.679 E(ANGL)=13.824 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=804.998 E(ELEC)=-14373.422 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11222.757 grad(E)=5.968 E(BOND)=503.021 E(ANGL)=16.722 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=807.526 E(ELEC)=-14664.655 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11381.840 grad(E)=8.643 E(BOND)=832.844 E(ANGL)=41.357 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=828.345 E(ELEC)=-15199.016 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11761.327 grad(E)=11.773 E(BOND)=687.571 E(ANGL)=108.768 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=882.648 E(ELEC)=-15554.944 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11763.050 grad(E)=11.141 E(BOND)=687.029 E(ANGL)=90.826 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=877.188 E(ELEC)=-15532.722 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12154.720 grad(E)=9.531 E(BOND)=669.868 E(ANGL)=90.609 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=925.175 E(ELEC)=-15955.003 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12157.927 grad(E)=8.924 E(BOND)=659.772 E(ANGL)=70.363 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=918.864 E(ELEC)=-15921.556 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12340.285 grad(E)=6.852 E(BOND)=393.527 E(ANGL)=51.823 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=902.587 E(ELEC)=-15802.852 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12343.234 grad(E)=6.228 E(BOND)=414.393 E(ANGL)=39.824 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=904.126 E(ELEC)=-15816.208 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12427.629 grad(E)=5.184 E(BOND)=310.816 E(ANGL)=17.614 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=899.507 E(ELEC)=-15770.196 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12441.203 grad(E)=5.766 E(BOND)=267.617 E(ANGL)=22.301 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=897.196 E(ELEC)=-15742.947 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12502.134 grad(E)=6.127 E(BOND)=199.627 E(ANGL)=94.115 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=882.228 E(ELEC)=-15792.734 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12503.485 grad(E)=5.725 E(BOND)=206.744 E(ANGL)=77.511 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=883.959 E(ELEC)=-15786.330 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12597.148 grad(E)=5.428 E(BOND)=161.928 E(ANGL)=70.464 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=875.648 E(ELEC)=-15819.817 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-12672.342 grad(E)=6.809 E(BOND)=164.950 E(ANGL)=64.848 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=868.710 E(ELEC)=-15885.481 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- NBONDS: found 585601 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12874.112 grad(E)=7.170 E(BOND)=285.879 E(ANGL)=40.348 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=835.634 E(ELEC)=-16150.604 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12882.238 grad(E)=8.029 E(BOND)=333.556 E(ANGL)=54.736 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=831.203 E(ELEC)=-16216.364 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12966.768 grad(E)=7.599 E(BOND)=708.893 E(ANGL)=59.065 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=793.352 E(ELEC)=-16642.708 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13014.841 grad(E)=5.327 E(BOND)=529.421 E(ANGL)=20.387 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=804.118 E(ELEC)=-16483.397 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13061.921 grad(E)=4.957 E(BOND)=465.887 E(ANGL)=18.168 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=800.645 E(ELEC)=-16461.251 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13104.520 grad(E)=5.829 E(BOND)=373.890 E(ANGL)=26.364 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=794.476 E(ELEC)=-16413.880 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13152.226 grad(E)=7.237 E(BOND)=316.233 E(ANGL)=83.329 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=805.892 E(ELEC)=-16472.310 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13167.043 grad(E)=5.680 E(BOND)=327.651 E(ANGL)=43.026 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=801.243 E(ELEC)=-16453.593 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13227.827 grad(E)=5.796 E(BOND)=312.109 E(ANGL)=57.160 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=819.481 E(ELEC)=-16531.207 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13236.249 grad(E)=6.419 E(BOND)=319.378 E(ANGL)=72.415 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=832.646 E(ELEC)=-16575.319 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13296.436 grad(E)=5.343 E(BOND)=282.570 E(ANGL)=30.864 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=845.802 E(ELEC)=-16570.303 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13297.059 grad(E)=5.133 E(BOND)=284.777 E(ANGL)=29.821 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=844.465 E(ELEC)=-16570.751 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13337.932 grad(E)=4.871 E(BOND)=285.295 E(ANGL)=24.876 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=847.947 E(ELEC)=-16610.680 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-13413.962 grad(E)=6.528 E(BOND)=347.499 E(ANGL)=51.633 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=870.861 E(ELEC)=-16798.585 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- NBONDS: found 586127 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-13490.739 grad(E)=7.218 E(BOND)=511.425 E(ANGL)=71.564 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=899.272 E(ELEC)=-17087.629 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-13503.123 grad(E)=5.991 E(BOND)=451.988 E(ANGL)=48.249 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=888.872 E(ELEC)=-17006.862 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13614.144 grad(E)=5.121 E(BOND)=368.454 E(ANGL)=26.878 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=908.710 E(ELEC)=-17032.817 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13651.186 grad(E)=5.963 E(BOND)=331.867 E(ANGL)=27.360 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=932.215 E(ELEC)=-17057.258 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-13518.082 grad(E)=11.540 E(BOND)=426.511 E(ANGL)=219.870 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=984.963 E(ELEC)=-17264.057 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-13705.599 grad(E)=5.268 E(BOND)=326.184 E(ANGL)=36.718 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=948.949 E(ELEC)=-17132.080 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13745.339 grad(E)=4.769 E(BOND)=278.006 E(ANGL)=33.910 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=939.092 E(ELEC)=-17110.977 | | E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- 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 5773 CNSsolve> do (refx=x) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17319 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10543 exclusions and 5857 interactions(1-4) NBONDS: found 586282 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13745.339 grad(E)=4.769 E(BOND)=278.006 E(ANGL)=33.910 | | E(DIHE)=949.689 E(IMPR)=1156.651 E(VDW )=939.092 E(ELEC)=-17110.977 | | E(HARM)=0.000 E(CDIH)=0.203 E(NOE )=3.014 E(SANI)=5.073 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13755.062 grad(E)=4.514 E(BOND)=278.047 E(ANGL)=33.724 | | E(DIHE)=949.227 E(IMPR)=1156.050 E(VDW )=935.234 E(ELEC)=-17115.520 | | E(HARM)=0.002 E(CDIH)=0.200 E(NOE )=2.912 E(SANI)=5.061 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13817.689 grad(E)=3.588 E(BOND)=297.607 E(ANGL)=36.544 | | E(DIHE)=945.076 E(IMPR)=1150.735 E(VDW )=901.278 E(ELEC)=-17156.375 | | E(HARM)=0.175 E(CDIH)=0.218 E(NOE )=2.093 E(SANI)=4.960 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13835.810 grad(E)=5.220 E(BOND)=344.730 E(ANGL)=45.980 | | E(DIHE)=941.362 E(IMPR)=1146.098 E(VDW )=871.864 E(ELEC)=-17193.092 | | E(HARM)=0.573 E(CDIH)=0.294 E(NOE )=1.500 E(SANI)=4.882 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13984.414 grad(E)=3.951 E(BOND)=351.431 E(ANGL)=58.664 | | E(DIHE)=934.377 E(IMPR)=1131.204 E(VDW )=801.817 E(ELEC)=-17270.610 | | E(HARM)=2.383 E(CDIH)=0.941 E(NOE )=0.617 E(SANI)=4.761 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-14089.822 grad(E)=5.944 E(BOND)=454.323 E(ANGL)=122.069 | | E(DIHE)=922.501 E(IMPR)=1109.017 E(VDW )=693.141 E(ELEC)=-17410.015 | | E(HARM)=9.998 E(CDIH)=4.372 E(NOE )=0.090 E(SANI)=4.681 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-14188.662 grad(E)=9.610 E(BOND)=508.194 E(ANGL)=297.167 | | E(DIHE)=908.870 E(IMPR)=1082.769 E(VDW )=568.617 E(ELEC)=-17599.426 | | E(HARM)=34.272 E(CDIH)=5.734 E(NOE )=0.025 E(SANI)=5.116 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-14247.672 grad(E)=5.514 E(BOND)=421.385 E(ANGL)=211.429 | | E(DIHE)=913.474 E(IMPR)=1091.054 E(VDW )=610.347 E(ELEC)=-17528.041 | | E(HARM)=22.990 E(CDIH)=4.837 E(NOE )=0.032 E(SANI)=4.821 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-14364.284 grad(E)=4.890 E(BOND)=362.188 E(ANGL)=312.681 | | E(DIHE)=902.806 E(IMPR)=1078.651 E(VDW )=550.242 E(ELEC)=-17618.820 | | E(HARM)=40.297 E(CDIH)=2.512 E(NOE )=0.057 E(SANI)=5.103 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14366.578 grad(E)=4.243 E(BOND)=358.176 E(ANGL)=296.595 | | E(DIHE)=904.014 E(IMPR)=1079.980 E(VDW )=556.837 E(ELEC)=-17607.790 | | E(HARM)=37.837 E(CDIH)=2.691 E(NOE )=0.051 E(SANI)=5.030 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14430.711 grad(E)=4.807 E(BOND)=332.429 E(ANGL)=338.065 | | E(DIHE)=899.318 E(IMPR)=1076.361 E(VDW )=527.061 E(ELEC)=-17659.313 | | E(HARM)=48.554 E(CDIH)=1.033 E(NOE )=0.087 E(SANI)=5.694 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14431.196 grad(E)=4.413 E(BOND)=331.157 E(ANGL)=332.834 | | E(DIHE)=899.683 E(IMPR)=1076.614 E(VDW )=529.313 E(ELEC)=-17655.207 | | E(HARM)=47.619 E(CDIH)=1.117 E(NOE )=0.084 E(SANI)=5.590 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-14503.288 grad(E)=3.885 E(BOND)=325.349 E(ANGL)=340.759 | | E(DIHE)=896.897 E(IMPR)=1076.583 E(VDW )=500.422 E(ELEC)=-17707.717 | | E(HARM)=58.564 E(CDIH)=0.265 E(NOE )=0.148 E(SANI)=5.443 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14504.272 grad(E)=4.357 E(BOND)=329.335 E(ANGL)=344.859 | | E(DIHE)=896.542 E(IMPR)=1076.696 E(VDW )=496.856 E(ELEC)=-17714.601 | | E(HARM)=60.158 E(CDIH)=0.222 E(NOE )=0.158 E(SANI)=5.504 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-14587.394 grad(E)=3.388 E(BOND)=335.071 E(ANGL)=335.396 | | E(DIHE)=893.635 E(IMPR)=1081.977 E(VDW )=464.833 E(ELEC)=-17779.151 | | E(HARM)=74.574 E(CDIH)=0.120 E(NOE )=0.303 E(SANI)=5.848 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14589.696 grad(E)=3.965 E(BOND)=345.428 E(ANGL)=337.011 | | E(DIHE)=893.106 E(IMPR)=1083.310 E(VDW )=459.056 E(ELEC)=-17791.831 | | E(HARM)=77.770 E(CDIH)=0.156 E(NOE )=0.339 E(SANI)=5.960 | ------------------------------------------------------------------------------- NBONDS: found 586381 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-14669.288 grad(E)=3.750 E(BOND)=354.360 E(ANGL)=326.125 | | E(DIHE)=889.181 E(IMPR)=1094.734 E(VDW )=434.569 E(ELEC)=-17870.611 | | E(HARM)=95.575 E(CDIH)=0.108 E(NOE )=0.446 E(SANI)=6.225 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14670.528 grad(E)=4.242 E(BOND)=362.859 E(ANGL)=326.507 | | E(DIHE)=888.657 E(IMPR)=1096.479 E(VDW )=431.501 E(ELEC)=-17881.769 | | E(HARM)=98.379 E(CDIH)=0.114 E(NOE )=0.464 E(SANI)=6.281 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-14764.358 grad(E)=3.433 E(BOND)=355.000 E(ANGL)=313.087 | | E(DIHE)=885.933 E(IMPR)=1113.592 E(VDW )=412.516 E(ELEC)=-17974.808 | | E(HARM)=122.968 E(CDIH)=0.194 E(NOE )=0.398 E(SANI)=6.762 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14766.815 grad(E)=4.000 E(BOND)=363.515 E(ANGL)=314.362 | | E(DIHE)=885.476 E(IMPR)=1117.011 E(VDW )=409.624 E(ELEC)=-17992.510 | | E(HARM)=128.200 E(CDIH)=0.228 E(NOE )=0.395 E(SANI)=6.884 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-14796.502 grad(E)=6.290 E(BOND)=395.921 E(ANGL)=321.078 | | E(DIHE)=881.476 E(IMPR)=1133.952 E(VDW )=397.230 E(ELEC)=-18094.753 | | E(HARM)=159.953 E(CDIH)=0.421 E(NOE )=0.247 E(SANI)=7.973 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-14818.410 grad(E)=3.480 E(BOND)=362.778 E(ANGL)=307.414 | | E(DIHE)=882.994 E(IMPR)=1127.049 E(VDW )=401.291 E(ELEC)=-18054.418 | | E(HARM)=146.682 E(CDIH)=0.245 E(NOE )=0.296 E(SANI)=7.259 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-14860.729 grad(E)=3.294 E(BOND)=367.853 E(ANGL)=300.663 | | E(DIHE)=879.633 E(IMPR)=1132.656 E(VDW )=395.359 E(ELEC)=-18106.952 | | E(HARM)=161.940 E(CDIH)=0.454 E(NOE )=0.218 E(SANI)=7.449 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14861.035 grad(E)=3.583 E(BOND)=370.307 E(ANGL)=301.387 | | E(DIHE)=879.329 E(IMPR)=1133.219 E(VDW )=394.894 E(ELEC)=-18111.804 | | E(HARM)=163.427 E(CDIH)=0.493 E(NOE )=0.212 E(SANI)=7.501 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14916.733 grad(E)=2.721 E(BOND)=368.777 E(ANGL)=296.791 | | E(DIHE)=875.334 E(IMPR)=1138.409 E(VDW )=389.008 E(ELEC)=-18175.412 | | E(HARM)=181.620 E(CDIH)=0.815 E(NOE )=0.183 E(SANI)=7.742 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14922.431 grad(E)=3.572 E(BOND)=379.339 E(ANGL)=300.025 | | E(DIHE)=873.670 E(IMPR)=1141.269 E(VDW )=387.165 E(ELEC)=-18203.302 | | E(HARM)=190.244 E(CDIH)=1.056 E(NOE )=0.184 E(SANI)=7.920 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-14982.366 grad(E)=3.249 E(BOND)=374.370 E(ANGL)=309.844 | | E(DIHE)=868.737 E(IMPR)=1147.347 E(VDW )=381.643 E(ELEC)=-18293.676 | | E(HARM)=219.691 E(CDIH)=1.021 E(NOE )=0.260 E(SANI)=8.398 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14982.378 grad(E)=3.204 E(BOND)=373.868 E(ANGL)=309.519 | | E(DIHE)=868.802 E(IMPR)=1147.244 E(VDW )=381.686 E(ELEC)=-18292.409 | | E(HARM)=219.248 E(CDIH)=1.015 E(NOE )=0.258 E(SANI)=8.390 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15026.616 grad(E)=3.166 E(BOND)=365.306 E(ANGL)=325.808 | | E(DIHE)=863.030 E(IMPR)=1145.367 E(VDW )=375.524 E(ELEC)=-18355.531 | | E(HARM)=244.052 E(CDIH)=0.558 E(NOE )=0.395 E(SANI)=8.874 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15026.886 grad(E)=2.933 E(BOND)=363.394 E(ANGL)=323.990 | | E(DIHE)=863.428 E(IMPR)=1145.480 E(VDW )=375.853 E(ELEC)=-18350.974 | | E(HARM)=242.165 E(CDIH)=0.561 E(NOE )=0.382 E(SANI)=8.836 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15069.500 grad(E)=2.494 E(BOND)=354.831 E(ANGL)=333.405 | | E(DIHE)=858.698 E(IMPR)=1138.997 E(VDW )=372.602 E(ELEC)=-18399.902 | | E(HARM)=261.832 E(CDIH)=0.351 E(NOE )=0.493 E(SANI)=9.194 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15070.453 grad(E)=2.873 E(BOND)=358.039 E(ANGL)=336.216 | | E(DIHE)=857.907 E(IMPR)=1137.952 E(VDW )=372.275 E(ELEC)=-18408.413 | | E(HARM)=265.445 E(CDIH)=0.344 E(NOE )=0.517 E(SANI)=9.265 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15112.196 grad(E)=3.318 E(BOND)=360.500 E(ANGL)=346.127 | | E(DIHE)=853.392 E(IMPR)=1128.222 E(VDW )=374.193 E(ELEC)=-18473.778 | | E(HARM)=288.302 E(CDIH)=0.222 E(NOE )=0.619 E(SANI)=10.005 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15112.197 grad(E)=3.331 E(BOND)=360.617 E(ANGL)=346.209 | | E(DIHE)=853.375 E(IMPR)=1128.187 E(VDW )=374.206 E(ELEC)=-18474.039 | | E(HARM)=288.398 E(CDIH)=0.222 E(NOE )=0.619 E(SANI)=10.009 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15156.003 grad(E)=3.390 E(BOND)=363.192 E(ANGL)=356.582 | | E(DIHE)=848.150 E(IMPR)=1119.241 E(VDW )=375.878 E(ELEC)=-18543.382 | | E(HARM)=312.948 E(CDIH)=0.183 E(NOE )=0.743 E(SANI)=10.463 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15156.107 grad(E)=3.556 E(BOND)=364.341 E(ANGL)=357.988 | | E(DIHE)=847.892 E(IMPR)=1118.854 E(VDW )=376.031 E(ELEC)=-18546.945 | | E(HARM)=314.283 E(CDIH)=0.187 E(NOE )=0.751 E(SANI)=10.511 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15195.308 grad(E)=3.158 E(BOND)=373.504 E(ANGL)=370.588 | | E(DIHE)=842.266 E(IMPR)=1112.334 E(VDW )=377.351 E(ELEC)=-18626.643 | | E(HARM)=342.764 E(CDIH)=0.254 E(NOE )=0.879 E(SANI)=11.395 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15195.767 grad(E)=2.840 E(BOND)=370.324 E(ANGL)=367.797 | | E(DIHE)=842.792 E(IMPR)=1112.883 E(VDW )=377.096 E(ELEC)=-18618.884 | | E(HARM)=339.852 E(CDIH)=0.240 E(NOE )=0.863 E(SANI)=11.269 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15225.937 grad(E)=2.128 E(BOND)=373.269 E(ANGL)=372.498 | | E(DIHE)=840.302 E(IMPR)=1110.536 E(VDW )=378.108 E(ELEC)=-18669.698 | | E(HARM)=356.285 E(CDIH)=0.244 E(NOE )=0.874 E(SANI)=11.646 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15227.389 grad(E)=2.554 E(BOND)=379.099 E(ANGL)=375.100 | | E(DIHE)=839.648 E(IMPR)=1109.926 E(VDW )=378.547 E(ELEC)=-18683.587 | | E(HARM)=360.961 E(CDIH)=0.265 E(NOE )=0.882 E(SANI)=11.771 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17319 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15588.350 grad(E)=2.556 E(BOND)=379.099 E(ANGL)=375.100 | | E(DIHE)=839.648 E(IMPR)=1109.926 E(VDW )=378.547 E(ELEC)=-18683.587 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=0.882 E(SANI)=11.771 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15597.039 grad(E)=1.967 E(BOND)=372.207 E(ANGL)=371.726 | | E(DIHE)=839.627 E(IMPR)=1110.350 E(VDW )=378.653 E(ELEC)=-18682.481 | | E(HARM)=0.006 E(CDIH)=0.226 E(NOE )=0.867 E(SANI)=11.779 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15607.423 grad(E)=2.138 E(BOND)=364.652 E(ANGL)=364.155 | | E(DIHE)=839.584 E(IMPR)=1111.643 E(VDW )=379.023 E(ELEC)=-18679.366 | | E(HARM)=0.085 E(CDIH)=0.147 E(NOE )=0.829 E(SANI)=11.825 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15626.890 grad(E)=1.701 E(BOND)=356.208 E(ANGL)=352.500 | | E(DIHE)=839.435 E(IMPR)=1115.277 E(VDW )=378.852 E(ELEC)=-18682.008 | | E(HARM)=0.244 E(CDIH)=0.119 E(NOE )=0.739 E(SANI)=11.744 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-15632.094 grad(E)=2.568 E(BOND)=355.974 E(ANGL)=346.119 | | E(DIHE)=839.341 E(IMPR)=1118.834 E(VDW )=378.859 E(ELEC)=-18684.257 | | E(HARM)=0.503 E(CDIH)=0.117 E(NOE )=0.669 E(SANI)=11.746 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15656.293 grad(E)=2.627 E(BOND)=351.806 E(ANGL)=331.207 | | E(DIHE)=838.919 E(IMPR)=1130.143 E(VDW )=378.138 E(ELEC)=-18700.452 | | E(HARM)=1.495 E(CDIH)=0.139 E(NOE )=0.516 E(SANI)=11.797 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15656.303 grad(E)=2.574 E(BOND)=351.673 E(ANGL)=331.275 | | E(DIHE)=838.926 E(IMPR)=1129.893 E(VDW )=378.144 E(ELEC)=-18700.127 | | E(HARM)=1.468 E(CDIH)=0.135 E(NOE )=0.519 E(SANI)=11.790 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-15679.882 grad(E)=2.308 E(BOND)=351.509 E(ANGL)=320.004 | | E(DIHE)=838.474 E(IMPR)=1142.494 E(VDW )=378.143 E(ELEC)=-18726.008 | | E(HARM)=3.139 E(CDIH)=0.287 E(NOE )=0.420 E(SANI)=11.657 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15679.896 grad(E)=2.251 E(BOND)=351.174 E(ANGL)=320.076 | | E(DIHE)=838.483 E(IMPR)=1142.171 E(VDW )=378.130 E(ELEC)=-18725.379 | | E(HARM)=3.088 E(CDIH)=0.281 E(NOE )=0.422 E(SANI)=11.656 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15703.713 grad(E)=1.750 E(BOND)=352.792 E(ANGL)=315.262 | | E(DIHE)=838.041 E(IMPR)=1149.668 E(VDW )=379.849 E(ELEC)=-18756.450 | | E(HARM)=4.855 E(CDIH)=0.269 E(NOE )=0.374 E(SANI)=11.625 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15706.418 grad(E)=2.342 E(BOND)=359.562 E(ANGL)=314.935 | | E(DIHE)=837.856 E(IMPR)=1153.259 E(VDW )=380.880 E(ELEC)=-18771.047 | | E(HARM)=5.884 E(CDIH)=0.272 E(NOE )=0.357 E(SANI)=11.624 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15735.435 grad(E)=2.349 E(BOND)=373.396 E(ANGL)=311.928 | | E(DIHE)=836.332 E(IMPR)=1159.502 E(VDW )=387.116 E(ELEC)=-18825.605 | | E(HARM)=9.886 E(CDIH)=0.133 E(NOE )=0.281 E(SANI)=11.597 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15735.690 grad(E)=2.579 E(BOND)=376.866 E(ANGL)=312.117 | | E(DIHE)=836.180 E(IMPR)=1160.184 E(VDW )=387.829 E(ELEC)=-18831.242 | | E(HARM)=10.380 E(CDIH)=0.124 E(NOE )=0.275 E(SANI)=11.596 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15773.724 grad(E)=2.140 E(BOND)=379.390 E(ANGL)=310.301 | | E(DIHE)=833.620 E(IMPR)=1162.888 E(VDW )=397.237 E(ELEC)=-18885.745 | | E(HARM)=16.684 E(CDIH)=0.127 E(NOE )=0.211 E(SANI)=11.565 | ------------------------------------------------------------------------------- NBONDS: found 586973 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15777.526 grad(E)=2.851 E(BOND)=389.306 E(ANGL)=311.704 | | E(DIHE)=832.546 E(IMPR)=1164.642 E(VDW )=401.704 E(ELEC)=-18909.428 | | E(HARM)=20.038 E(CDIH)=0.206 E(NOE )=0.193 E(SANI)=11.560 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15818.778 grad(E)=3.204 E(BOND)=389.818 E(ANGL)=316.458 | | E(DIHE)=828.966 E(IMPR)=1166.820 E(VDW )=415.930 E(ELEC)=-18982.559 | | E(HARM)=33.847 E(CDIH)=0.098 E(NOE )=0.182 E(SANI)=11.663 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15818.788 grad(E)=3.154 E(BOND)=389.375 E(ANGL)=316.241 | | E(DIHE)=829.020 E(IMPR)=1166.757 E(VDW )=415.687 E(ELEC)=-18981.404 | | E(HARM)=33.595 E(CDIH)=0.099 E(NOE )=0.181 E(SANI)=11.660 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15861.072 grad(E)=3.500 E(BOND)=387.433 E(ANGL)=322.853 | | E(DIHE)=824.763 E(IMPR)=1165.513 E(VDW )=429.120 E(ELEC)=-19053.842 | | E(HARM)=51.100 E(CDIH)=0.040 E(NOE )=0.273 E(SANI)=11.675 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15861.097 grad(E)=3.585 E(BOND)=387.913 E(ANGL)=323.402 | | E(DIHE)=824.662 E(IMPR)=1165.500 E(VDW )=429.482 E(ELEC)=-19055.641 | | E(HARM)=51.587 E(CDIH)=0.039 E(NOE )=0.277 E(SANI)=11.683 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-15907.958 grad(E)=3.029 E(BOND)=385.457 E(ANGL)=327.440 | | E(DIHE)=820.059 E(IMPR)=1159.596 E(VDW )=443.771 E(ELEC)=-19129.990 | | E(HARM)=73.523 E(CDIH)=0.020 E(NOE )=0.410 E(SANI)=11.756 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15908.502 grad(E)=3.362 E(BOND)=388.071 E(ANGL)=329.625 | | E(DIHE)=819.528 E(IMPR)=1158.914 E(VDW )=445.663 E(ELEC)=-19139.008 | | E(HARM)=76.466 E(CDIH)=0.020 E(NOE )=0.428 E(SANI)=11.792 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-15955.748 grad(E)=2.578 E(BOND)=379.133 E(ANGL)=335.367 | | E(DIHE)=815.446 E(IMPR)=1148.449 E(VDW )=461.045 E(ELEC)=-19209.446 | | E(HARM)=101.881 E(CDIH)=0.038 E(NOE )=0.512 E(SANI)=11.827 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15956.643 grad(E)=2.938 E(BOND)=382.181 E(ANGL)=337.717 | | E(DIHE)=814.824 E(IMPR)=1146.884 E(VDW )=463.732 E(ELEC)=-19220.704 | | E(HARM)=106.303 E(CDIH)=0.047 E(NOE )=0.528 E(SANI)=11.845 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-15996.087 grad(E)=2.604 E(BOND)=373.934 E(ANGL)=342.235 | | E(DIHE)=811.142 E(IMPR)=1136.724 E(VDW )=479.819 E(ELEC)=-19284.193 | | E(HARM)=131.804 E(CDIH)=0.050 E(NOE )=0.461 E(SANI)=11.936 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15996.303 grad(E)=2.802 E(BOND)=375.396 E(ANGL)=343.060 | | E(DIHE)=810.858 E(IMPR)=1136.027 E(VDW )=481.207 E(ELEC)=-19289.288 | | E(HARM)=133.984 E(CDIH)=0.051 E(NOE )=0.456 E(SANI)=11.946 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16035.790 grad(E)=2.283 E(BOND)=366.683 E(ANGL)=345.252 | | E(DIHE)=806.951 E(IMPR)=1129.823 E(VDW )=499.143 E(ELEC)=-19357.918 | | E(HARM)=161.857 E(CDIH)=0.065 E(NOE )=0.328 E(SANI)=12.027 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16036.135 grad(E)=2.501 E(BOND)=368.303 E(ANGL)=346.135 | | E(DIHE)=806.567 E(IMPR)=1129.396 E(VDW )=501.135 E(ELEC)=-19365.012 | | E(HARM)=164.917 E(CDIH)=0.069 E(NOE )=0.318 E(SANI)=12.037 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16064.759 grad(E)=2.437 E(BOND)=369.715 E(ANGL)=343.438 | | E(DIHE)=803.783 E(IMPR)=1128.055 E(VDW )=513.289 E(ELEC)=-19426.766 | | E(HARM)=191.069 E(CDIH)=0.198 E(NOE )=0.258 E(SANI)=12.202 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-16065.028 grad(E)=2.214 E(BOND)=367.604 E(ANGL)=343.146 | | E(DIHE)=804.018 E(IMPR)=1128.106 E(VDW )=512.129 E(ELEC)=-19421.301 | | E(HARM)=188.656 E(CDIH)=0.169 E(NOE )=0.261 E(SANI)=12.184 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16088.676 grad(E)=2.339 E(BOND)=380.269 E(ANGL)=334.516 | | E(DIHE)=802.219 E(IMPR)=1128.364 E(VDW )=515.549 E(ELEC)=-19468.769 | | E(HARM)=206.350 E(CDIH)=0.322 E(NOE )=0.236 E(SANI)=12.267 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16088.729 grad(E)=2.451 E(BOND)=381.671 E(ANGL)=334.360 | | E(DIHE)=802.134 E(IMPR)=1128.384 E(VDW )=515.746 E(ELEC)=-19471.131 | | E(HARM)=207.262 E(CDIH)=0.334 E(NOE )=0.235 E(SANI)=12.274 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16114.481 grad(E)=2.483 E(BOND)=393.789 E(ANGL)=320.968 | | E(DIHE)=800.104 E(IMPR)=1129.836 E(VDW )=516.475 E(ELEC)=-19514.816 | | E(HARM)=225.907 E(CDIH)=0.380 E(NOE )=0.249 E(SANI)=12.628 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16114.674 grad(E)=2.704 E(BOND)=396.213 E(ANGL)=320.476 | | E(DIHE)=799.921 E(IMPR)=1130.005 E(VDW )=516.603 E(ELEC)=-19518.954 | | E(HARM)=227.745 E(CDIH)=0.387 E(NOE )=0.252 E(SANI)=12.679 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16141.579 grad(E)=2.667 E(BOND)=400.321 E(ANGL)=307.401 | | E(DIHE)=797.837 E(IMPR)=1133.457 E(VDW )=517.741 E(ELEC)=-19560.272 | | E(HARM)=248.558 E(CDIH)=0.296 E(NOE )=0.316 E(SANI)=12.765 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16141.615 grad(E)=2.767 E(BOND)=400.967 E(ANGL)=307.302 | | E(DIHE)=797.761 E(IMPR)=1133.617 E(VDW )=517.814 E(ELEC)=-19561.857 | | E(HARM)=249.391 E(CDIH)=0.295 E(NOE )=0.320 E(SANI)=12.775 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-16175.013 grad(E)=1.805 E(BOND)=383.974 E(ANGL)=295.021 | | E(DIHE)=796.067 E(IMPR)=1140.237 E(VDW )=522.585 E(ELEC)=-19598.314 | | E(HARM)=271.643 E(CDIH)=0.152 E(NOE )=0.427 E(SANI)=13.195 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16177.025 grad(E)=2.192 E(BOND)=383.686 E(ANGL)=293.373 | | E(DIHE)=795.579 E(IMPR)=1142.678 E(VDW )=524.449 E(ELEC)=-19609.781 | | E(HARM)=279.031 E(CDIH)=0.129 E(NOE )=0.475 E(SANI)=13.356 | ------------------------------------------------------------------------------- NBONDS: found 587816 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16193.205 grad(E)=2.385 E(BOND)=369.648 E(ANGL)=282.708 | | E(DIHE)=794.059 E(IMPR)=1150.238 E(VDW )=529.487 E(ELEC)=-19630.812 | | E(HARM)=297.165 E(CDIH)=0.121 E(NOE )=0.573 E(SANI)=13.607 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-16194.421 grad(E)=1.843 E(BOND)=369.045 E(ANGL)=284.161 | | E(DIHE)=794.366 E(IMPR)=1148.614 E(VDW )=528.329 E(ELEC)=-19626.407 | | E(HARM)=293.261 E(CDIH)=0.109 E(NOE )=0.551 E(SANI)=13.551 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-16212.205 grad(E)=1.461 E(BOND)=365.250 E(ANGL)=282.953 | | E(DIHE)=792.633 E(IMPR)=1152.100 E(VDW )=525.169 E(ELEC)=-19647.240 | | E(HARM)=302.591 E(CDIH)=0.046 E(NOE )=0.553 E(SANI)=13.739 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (fbeta = 0) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5773 atoms have been selected out of 5773 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 = $kharm) (not name h* ) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76569 -2.78544 -0.43591 velocity [A/ps] : -0.00789 0.01772 -0.00792 ang. mom. [amu A/ps] : 257641.06037 191479.56642 -32994.48622 kin. ener. [Kcal/mol] : 0.30281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76569 -2.78544 -0.43591 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)=-14782.032 E(kin)=1732.764 temperature=100.695 | | Etotal =-16514.796 grad(E)=1.537 E(BOND)=365.250 E(ANGL)=282.953 | | E(DIHE)=792.633 E(IMPR)=1152.100 E(VDW )=525.169 E(ELEC)=-19647.240 | | E(HARM)=0.000 E(CDIH)=0.046 E(NOE )=0.553 E(SANI)=13.739 | ------------------------------------------------------------------------------- NBONDS: found 588040 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13436.973 E(kin)=1619.302 temperature=94.101 | | Etotal =-15056.275 grad(E)=15.011 E(BOND)=724.533 E(ANGL)=668.962 | | E(DIHE)=782.375 E(IMPR)=1162.666 E(VDW )=493.441 E(ELEC)=-19426.735 | | E(HARM)=520.080 E(CDIH)=0.581 E(NOE )=0.870 E(SANI)=16.952 | ------------------------------------------------------------------------------- NBONDS: found 588786 intra-atom interactions NBONDS: found 589120 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13508.621 E(kin)=1789.795 temperature=104.009 | | Etotal =-15298.416 grad(E)=14.742 E(BOND)=757.922 E(ANGL)=641.117 | | E(DIHE)=756.029 E(IMPR)=1156.960 E(VDW )=549.426 E(ELEC)=-19701.678 | | E(HARM)=524.110 E(CDIH)=0.404 E(NOE )=2.706 E(SANI)=14.589 | ------------------------------------------------------------------------------- NBONDS: found 588894 intra-atom interactions NBONDS: found 588613 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13589.413 E(kin)=1848.988 temperature=107.449 | | Etotal =-15438.400 grad(E)=12.362 E(BOND)=658.584 E(ANGL)=569.694 | | E(DIHE)=770.079 E(IMPR)=1152.712 E(VDW )=515.269 E(ELEC)=-19611.971 | | E(HARM)=488.398 E(CDIH)=0.073 E(NOE )=3.584 E(SANI)=15.179 | ------------------------------------------------------------------------------- NBONDS: found 588329 intra-atom interactions NBONDS: found 588280 intra-atom interactions NBONDS: found 588512 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13623.100 E(kin)=1712.928 temperature=99.542 | | Etotal =-15336.028 grad(E)=13.969 E(BOND)=744.584 E(ANGL)=611.982 | | E(DIHE)=781.667 E(IMPR)=1159.482 E(VDW )=538.764 E(ELEC)=-19692.526 | | E(HARM)=501.242 E(CDIH)=0.601 E(NOE )=2.690 E(SANI)=15.487 | ------------------------------------------------------------------------------- NBONDS: found 588758 intra-atom interactions NBONDS: found 589020 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13630.876 E(kin)=1687.994 temperature=98.093 | | Etotal =-15318.869 grad(E)=14.133 E(BOND)=747.015 E(ANGL)=624.541 | | E(DIHE)=776.824 E(IMPR)=1158.574 E(VDW )=531.906 E(ELEC)=-19680.615 | | E(HARM)=505.722 E(CDIH)=0.527 E(NOE )=1.942 E(SANI)=14.695 | ------------------------------------------------------------------------------- NBONDS: found 588789 intra-atom interactions NBONDS: found 588623 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13625.378 E(kin)=1786.736 temperature=103.831 | | Etotal =-15412.115 grad(E)=13.601 E(BOND)=656.709 E(ANGL)=610.695 | | E(DIHE)=772.264 E(IMPR)=1164.327 E(VDW )=535.721 E(ELEC)=-19683.178 | | E(HARM)=513.419 E(CDIH)=0.656 E(NOE )=1.634 E(SANI)=15.640 | ------------------------------------------------------------------------------- NBONDS: found 588587 intra-atom interactions NBONDS: found 588700 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13676.999 E(kin)=1753.352 temperature=101.891 | | Etotal =-15430.350 grad(E)=13.283 E(BOND)=693.161 E(ANGL)=588.716 | | E(DIHE)=775.220 E(IMPR)=1163.715 E(VDW )=552.069 E(ELEC)=-19731.391 | | E(HARM)=511.137 E(CDIH)=1.072 E(NOE )=1.545 E(SANI)=14.405 | ------------------------------------------------------------------------------- NBONDS: found 588702 intra-atom interactions NBONDS: found 588968 intra-atom interactions NBONDS: found 588976 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13675.031 E(kin)=1697.800 temperature=98.663 | | Etotal =-15372.831 grad(E)=13.779 E(BOND)=722.307 E(ANGL)=607.776 | | E(DIHE)=777.608 E(IMPR)=1164.516 E(VDW )=521.954 E(ELEC)=-19735.023 | | E(HARM)=552.911 E(CDIH)=0.072 E(NOE )=1.453 E(SANI)=13.596 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76413 -2.78327 -0.43594 velocity [A/ps] : 0.00800 -0.01131 -0.00730 ang. mom. [amu A/ps] :-113117.88410 -95930.26893 46690.21232 kin. ener. [Kcal/mol] : 0.16922 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 $CRITICAL set to 0.986629 (real) CNSsolve> if ($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: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 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 = $kharm) (not name h* ) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76413 -2.78327 -0.43594 velocity [A/ps] : -0.01685 0.00139 -0.01125 ang. mom. [amu A/ps] : 238533.02644 -38009.48891 176137.11869 kin. ener. [Kcal/mol] : 0.28458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76413 -2.78327 -0.43594 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)=-12467.449 E(kin)=3458.292 temperature=200.969 | | Etotal =-15925.742 grad(E)=13.505 E(BOND)=722.307 E(ANGL)=607.776 | | E(DIHE)=777.608 E(IMPR)=1164.516 E(VDW )=521.954 E(ELEC)=-19735.023 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=1.453 E(SANI)=13.596 | ------------------------------------------------------------------------------- NBONDS: found 589109 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10448.895 E(kin)=3280.222 temperature=190.621 | | Etotal =-13729.117 grad(E)=23.071 E(BOND)=1223.138 E(ANGL)=1091.575 | | E(DIHE)=776.753 E(IMPR)=1195.354 E(VDW )=521.835 E(ELEC)=-19565.266 | | E(HARM)=1007.950 E(CDIH)=0.986 E(NOE )=3.520 E(SANI)=15.040 | ------------------------------------------------------------------------------- NBONDS: found 589595 intra-atom interactions NBONDS: found 589516 intra-atom interactions NBONDS: found 589365 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10345.143 E(kin)=3504.933 temperature=203.679 | | Etotal =-13850.075 grad(E)=22.488 E(BOND)=1326.847 E(ANGL)=1063.066 | | E(DIHE)=768.244 E(IMPR)=1190.642 E(VDW )=571.883 E(ELEC)=-19653.743 | | E(HARM)=859.106 E(CDIH)=0.645 E(NOE )=4.130 E(SANI)=19.104 | ------------------------------------------------------------------------------- NBONDS: found 589031 intra-atom interactions NBONDS: found 589078 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10355.274 E(kin)=3582.844 temperature=208.207 | | Etotal =-13938.119 grad(E)=21.223 E(BOND)=1219.911 E(ANGL)=965.040 | | E(DIHE)=773.661 E(IMPR)=1176.759 E(VDW )=531.197 E(ELEC)=-19508.186 | | E(HARM)=880.993 E(CDIH)=1.034 E(NOE )=3.683 E(SANI)=17.790 | ------------------------------------------------------------------------------- NBONDS: found 589334 intra-atom interactions NBONDS: found 589465 intra-atom interactions NBONDS: found 589837 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10306.420 E(kin)=3454.435 temperature=200.745 | | Etotal =-13760.855 grad(E)=22.615 E(BOND)=1254.251 E(ANGL)=1081.454 | | E(DIHE)=785.535 E(IMPR)=1170.325 E(VDW )=610.417 E(ELEC)=-19550.880 | | E(HARM)=870.120 E(CDIH)=0.583 E(NOE )=2.480 E(SANI)=14.860 | ------------------------------------------------------------------------------- NBONDS: found 589648 intra-atom interactions NBONDS: found 589291 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10342.103 E(kin)=3442.306 temperature=200.040 | | Etotal =-13784.409 grad(E)=22.562 E(BOND)=1224.981 E(ANGL)=1062.056 | | E(DIHE)=788.550 E(IMPR)=1168.397 E(VDW )=562.745 E(ELEC)=-19507.251 | | E(HARM)=894.444 E(CDIH)=0.576 E(NOE )=4.825 E(SANI)=16.267 | ------------------------------------------------------------------------------- NBONDS: found 588961 intra-atom interactions NBONDS: found 589166 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10335.821 E(kin)=3514.896 temperature=204.258 | | Etotal =-13850.717 grad(E)=22.196 E(BOND)=1174.282 E(ANGL)=1032.822 | | E(DIHE)=773.903 E(IMPR)=1166.186 E(VDW )=598.354 E(ELEC)=-19545.520 | | E(HARM)=928.635 E(CDIH)=0.706 E(NOE )=3.787 E(SANI)=16.129 | ------------------------------------------------------------------------------- NBONDS: found 589467 intra-atom interactions NBONDS: found 589569 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10392.478 E(kin)=3474.346 temperature=201.902 | | Etotal =-13866.824 grad(E)=22.310 E(BOND)=1218.972 E(ANGL)=1073.051 | | E(DIHE)=770.992 E(IMPR)=1171.836 E(VDW )=543.862 E(ELEC)=-19548.141 | | E(HARM)=880.806 E(CDIH)=2.707 E(NOE )=1.868 E(SANI)=17.224 | ------------------------------------------------------------------------------- NBONDS: found 589121 intra-atom interactions NBONDS: found 588732 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10403.524 E(kin)=3537.918 temperature=205.596 | | Etotal =-13941.443 grad(E)=21.343 E(BOND)=1221.770 E(ANGL)=992.759 | | E(DIHE)=775.986 E(IMPR)=1186.346 E(VDW )=582.472 E(ELEC)=-19614.840 | | E(HARM)=895.113 E(CDIH)=1.855 E(NOE )=2.088 E(SANI)=15.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76451 -2.78084 -0.43817 velocity [A/ps] : -0.01364 0.01157 -0.00894 ang. mom. [amu A/ps] : 240128.25121-238776.14118 -58805.62242 kin. ener. [Kcal/mol] : 0.27593 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 $CRITICAL set to 1.02798 (real) CNSsolve> if ($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: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 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 = $kharm) (not name h* ) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76451 -2.78084 -0.43817 velocity [A/ps] : 0.01534 -0.04430 -0.00713 ang. mom. [amu A/ps] : -29004.86614-116305.12596 224541.94742 kin. ener. [Kcal/mol] : 1.55125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76451 -2.78084 -0.43817 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)=-9627.701 E(kin)=5208.854 temperature=302.698 | | Etotal =-14836.556 grad(E)=20.943 E(BOND)=1221.770 E(ANGL)=992.759 | | E(DIHE)=775.986 E(IMPR)=1186.346 E(VDW )=582.472 E(ELEC)=-19614.840 | | E(HARM)=0.000 E(CDIH)=1.855 E(NOE )=2.088 E(SANI)=15.008 | ------------------------------------------------------------------------------- NBONDS: found 588966 intra-atom interactions NBONDS: found 589089 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7098.210 E(kin)=4958.856 temperature=288.170 | | Etotal =-12057.066 grad(E)=29.388 E(BOND)=1679.921 E(ANGL)=1572.155 | | E(DIHE)=782.319 E(IMPR)=1194.966 E(VDW )=498.951 E(ELEC)=-19207.749 | | E(HARM)=1400.188 E(CDIH)=1.601 E(NOE )=2.811 E(SANI)=17.770 | ------------------------------------------------------------------------------- NBONDS: found 589552 intra-atom interactions NBONDS: found 589792 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-6921.624 E(kin)=5246.156 temperature=304.866 | | Etotal =-12167.781 grad(E)=28.389 E(BOND)=1814.034 E(ANGL)=1523.708 | | E(DIHE)=769.148 E(IMPR)=1186.222 E(VDW )=667.827 E(ELEC)=-19452.845 | | E(HARM)=1303.832 E(CDIH)=0.333 E(NOE )=3.464 E(SANI)=16.497 | ------------------------------------------------------------------------------- NBONDS: found 589751 intra-atom interactions NBONDS: found 589617 intra-atom interactions NBONDS: found 589470 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7017.593 E(kin)=5270.439 temperature=306.277 | | Etotal =-12288.032 grad(E)=27.851 E(BOND)=1704.063 E(ANGL)=1414.336 | | E(DIHE)=777.742 E(IMPR)=1189.251 E(VDW )=609.291 E(ELEC)=-19233.154 | | E(HARM)=1223.503 E(CDIH)=2.977 E(NOE )=6.873 E(SANI)=17.085 | ------------------------------------------------------------------------------- NBONDS: found 589119 intra-atom interactions NBONDS: found 589242 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-6982.981 E(kin)=5142.588 temperature=298.847 | | Etotal =-12125.569 grad(E)=28.781 E(BOND)=1761.665 E(ANGL)=1520.411 | | E(DIHE)=790.357 E(IMPR)=1188.584 E(VDW )=618.715 E(ELEC)=-19275.634 | | E(HARM)=1250.468 E(CDIH)=2.460 E(NOE )=1.291 E(SANI)=16.113 | ------------------------------------------------------------------------------- NBONDS: found 589417 intra-atom interactions NBONDS: found 589621 intra-atom interactions NBONDS: found 589501 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7043.413 E(kin)=5181.215 temperature=301.092 | | Etotal =-12224.628 grad(E)=28.548 E(BOND)=1815.465 E(ANGL)=1469.769 | | E(DIHE)=784.661 E(IMPR)=1201.344 E(VDW )=657.359 E(ELEC)=-19424.474 | | E(HARM)=1247.897 E(CDIH)=0.409 E(NOE )=3.889 E(SANI)=19.053 | ------------------------------------------------------------------------------- NBONDS: found 589237 intra-atom interactions NBONDS: found 589038 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7025.597 E(kin)=5203.680 temperature=302.397 | | Etotal =-12229.277 grad(E)=27.995 E(BOND)=1755.469 E(ANGL)=1477.999 | | E(DIHE)=769.749 E(IMPR)=1201.245 E(VDW )=601.828 E(ELEC)=-19312.457 | | E(HARM)=1253.853 E(CDIH)=1.118 E(NOE )=2.440 E(SANI)=19.478 | ------------------------------------------------------------------------------- NBONDS: found 589216 intra-atom interactions NBONDS: found 589266 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7007.731 E(kin)=5204.481 temperature=302.444 | | Etotal =-12212.212 grad(E)=28.632 E(BOND)=1800.936 E(ANGL)=1493.103 | | E(DIHE)=774.880 E(IMPR)=1186.325 E(VDW )=642.592 E(ELEC)=-19380.491 | | E(HARM)=1251.485 E(CDIH)=1.030 E(NOE )=2.625 E(SANI)=15.303 | ------------------------------------------------------------------------------- NBONDS: found 589411 intra-atom interactions NBONDS: found 589674 intra-atom interactions NBONDS: found 589507 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7008.951 E(kin)=5330.111 temperature=309.745 | | Etotal =-12339.063 grad(E)=27.707 E(BOND)=1743.097 E(ANGL)=1390.031 | | E(DIHE)=779.038 E(IMPR)=1189.922 E(VDW )=644.541 E(ELEC)=-19348.241 | | E(HARM)=1240.100 E(CDIH)=1.542 E(NOE )=3.657 E(SANI)=17.251 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76339 -2.78069 -0.43695 velocity [A/ps] : -0.03261 -0.01363 -0.00953 ang. mom. [amu A/ps] : -46197.23900 160069.85436 18846.67887 kin. ener. [Kcal/mol] : 0.92433 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 $CRITICAL set to 1.03248 (real) CNSsolve> if ($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: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 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 = $kharm) (not name h* ) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76339 -2.78069 -0.43695 velocity [A/ps] : -0.00201 -0.00395 0.02753 ang. mom. [amu A/ps] : -45126.63830 353197.85486 36028.15801 kin. ener. [Kcal/mol] : 0.53642 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76339 -2.78069 -0.43695 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)=-6650.396 E(kin)=6928.767 temperature=402.646 | | Etotal =-13579.163 grad(E)=27.202 E(BOND)=1743.097 E(ANGL)=1390.031 | | E(DIHE)=779.038 E(IMPR)=1189.922 E(VDW )=644.541 E(ELEC)=-19348.241 | | E(HARM)=0.000 E(CDIH)=1.542 E(NOE )=3.657 E(SANI)=17.251 | ------------------------------------------------------------------------------- NBONDS: found 589661 intra-atom interactions NBONDS: found 589764 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3751.086 E(kin)=6653.417 temperature=386.645 | | Etotal =-10404.503 grad(E)=33.952 E(BOND)=2251.403 E(ANGL)=1984.524 | | E(DIHE)=783.555 E(IMPR)=1201.629 E(VDW )=549.357 E(ELEC)=-18954.119 | | E(HARM)=1752.915 E(CDIH)=1.345 E(NOE )=4.471 E(SANI)=20.417 | ------------------------------------------------------------------------------- NBONDS: found 590048 intra-atom interactions NBONDS: found 590347 intra-atom interactions NBONDS: found 590516 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3516.727 E(kin)=7018.853 temperature=407.881 | | Etotal =-10535.580 grad(E)=32.971 E(BOND)=2410.284 E(ANGL)=1858.391 | | E(DIHE)=774.685 E(IMPR)=1217.017 E(VDW )=669.159 E(ELEC)=-19079.353 | | E(HARM)=1585.600 E(CDIH)=1.446 E(NOE )=6.998 E(SANI)=20.192 | ------------------------------------------------------------------------------- NBONDS: found 590491 intra-atom interactions NBONDS: found 590414 intra-atom interactions NBONDS: found 590392 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3527.606 E(kin)=6992.848 temperature=406.370 | | Etotal =-10520.453 grad(E)=33.510 E(BOND)=2401.272 E(ANGL)=1868.622 | | E(DIHE)=794.572 E(IMPR)=1211.990 E(VDW )=637.566 E(ELEC)=-19050.662 | | E(HARM)=1584.629 E(CDIH)=2.767 E(NOE )=7.504 E(SANI)=21.285 | ------------------------------------------------------------------------------- NBONDS: found 590171 intra-atom interactions NBONDS: found 589934 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3568.914 E(kin)=6856.033 temperature=398.419 | | Etotal =-10424.946 grad(E)=33.985 E(BOND)=2442.670 E(ANGL)=1927.755 | | E(DIHE)=796.410 E(IMPR)=1187.301 E(VDW )=649.862 E(ELEC)=-19030.743 | | E(HARM)=1579.850 E(CDIH)=4.248 E(NOE )=1.210 E(SANI)=16.490 | ------------------------------------------------------------------------------- NBONDS: found 589926 intra-atom interactions NBONDS: found 589870 intra-atom interactions NBONDS: found 590087 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3521.840 E(kin)=6933.183 temperature=402.903 | | Etotal =-10455.023 grad(E)=33.552 E(BOND)=2427.295 E(ANGL)=1945.072 | | E(DIHE)=780.126 E(IMPR)=1193.694 E(VDW )=680.527 E(ELEC)=-19154.862 | | E(HARM)=1647.139 E(CDIH)=1.265 E(NOE )=2.538 E(SANI)=22.183 | ------------------------------------------------------------------------------- NBONDS: found 590293 intra-atom interactions NBONDS: found 590539 intra-atom interactions NBONDS: found 590742 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3549.951 E(kin)=6970.650 temperature=405.080 | | Etotal =-10520.601 grad(E)=33.375 E(BOND)=2379.867 E(ANGL)=1852.332 | | E(DIHE)=777.343 E(IMPR)=1198.612 E(VDW )=621.896 E(ELEC)=-18985.050 | | E(HARM)=1610.362 E(CDIH)=1.356 E(NOE )=1.798 E(SANI)=20.884 | ------------------------------------------------------------------------------- NBONDS: found 590518 intra-atom interactions NBONDS: found 590341 intra-atom interactions NBONDS: found 590155 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3602.864 E(kin)=6899.080 temperature=400.921 | | Etotal =-10501.944 grad(E)=33.898 E(BOND)=2379.398 E(ANGL)=1933.933 | | E(DIHE)=780.523 E(IMPR)=1192.191 E(VDW )=602.492 E(ELEC)=-19022.666 | | E(HARM)=1605.318 E(CDIH)=5.401 E(NOE )=4.211 E(SANI)=17.256 | ------------------------------------------------------------------------------- NBONDS: found 590076 intra-atom interactions NBONDS: found 589905 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3535.506 E(kin)=6969.188 temperature=404.995 | | Etotal =-10504.694 grad(E)=33.471 E(BOND)=2375.665 E(ANGL)=1865.324 | | E(DIHE)=796.011 E(IMPR)=1213.183 E(VDW )=728.974 E(ELEC)=-19115.793 | | E(HARM)=1602.029 E(CDIH)=3.216 E(NOE )=4.505 E(SANI)=22.191 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76798 -2.78459 -0.43592 velocity [A/ps] : 0.02905 0.02080 0.01818 ang. mom. [amu A/ps] :-411352.53178 125381.78261 77520.17564 kin. ener. [Kcal/mol] : 1.10875 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 $CRITICAL set to 1.01249 (real) CNSsolve> if ($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: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 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 = $kharm) (not name h* ) SELRPN: 2293 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76798 -2.78459 -0.43592 velocity [A/ps] : -0.01525 -0.04052 -0.02849 ang. mom. [amu A/ps] : 37989.21374 184237.44188-243728.39793 kin. ener. [Kcal/mol] : 1.85310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76798 -2.78459 -0.43592 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)=-3504.131 E(kin)=8602.593 temperature=499.916 | | Etotal =-12106.723 grad(E)=32.966 E(BOND)=2375.665 E(ANGL)=1865.324 | | E(DIHE)=796.011 E(IMPR)=1213.183 E(VDW )=728.974 E(ELEC)=-19115.793 | | E(HARM)=0.000 E(CDIH)=3.216 E(NOE )=4.505 E(SANI)=22.191 | ------------------------------------------------------------------------------- NBONDS: found 589919 intra-atom interactions NBONDS: found 590310 intra-atom interactions NBONDS: found 590574 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-230.721 E(kin)=8276.139 temperature=480.945 | | Etotal =-8506.860 grad(E)=39.256 E(BOND)=2796.218 E(ANGL)=2510.676 | | E(DIHE)=800.500 E(IMPR)=1219.827 E(VDW )=501.554 E(ELEC)=-18580.635 | | E(HARM)=2211.206 E(CDIH)=8.740 E(NOE )=6.410 E(SANI)=18.645 | ------------------------------------------------------------------------------- NBONDS: found 590925 intra-atom interactions NBONDS: found 591437 intra-atom interactions NBONDS: found 591662 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-21.507 E(kin)=8742.199 temperature=508.029 | | Etotal =-8763.706 grad(E)=37.332 E(BOND)=2923.167 E(ANGL)=2294.452 | | E(DIHE)=798.649 E(IMPR)=1228.004 E(VDW )=743.078 E(ELEC)=-18677.076 | | E(HARM)=1903.212 E(CDIH)=1.533 E(NOE )=2.968 E(SANI)=18.308 | ------------------------------------------------------------------------------- NBONDS: found 591560 intra-atom interactions NBONDS: found 591273 intra-atom interactions NBONDS: found 590853 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-15.856 E(kin)=8670.804 temperature=503.880 | | Etotal =-8686.660 grad(E)=38.410 E(BOND)=2995.133 E(ANGL)=2329.966 | | E(DIHE)=797.681 E(IMPR)=1219.229 E(VDW )=717.133 E(ELEC)=-18662.512 | | E(HARM)=1884.646 E(CDIH)=1.808 E(NOE )=5.618 E(SANI)=24.639 | ------------------------------------------------------------------------------- NBONDS: found 590274 intra-atom interactions NBONDS: found 590129 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-82.113 E(kin)=8628.136 temperature=501.400 | | Etotal =-8710.249 grad(E)=39.030 E(BOND)=3089.910 E(ANGL)=2377.904 | | E(DIHE)=795.039 E(IMPR)=1220.708 E(VDW )=658.203 E(ELEC)=-18752.944 | | E(HARM)=1870.739 E(CDIH)=6.128 E(NOE )=6.826 E(SANI)=17.238 | ------------------------------------------------------------------------------- NBONDS: found 589896 intra-atom interactions NBONDS: found 590076 intra-atom interactions NBONDS: found 590323 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-149.272 E(kin)=8638.840 temperature=502.022 | | Etotal =-8788.112 grad(E)=38.246 E(BOND)=3098.786 E(ANGL)=2277.456 | | E(DIHE)=798.108 E(IMPR)=1218.675 E(VDW )=735.603 E(ELEC)=-18913.342 | | E(HARM)=1953.667 E(CDIH)=10.167 E(NOE )=12.325 E(SANI)=20.443 | ------------------------------------------------------------------------------- NBONDS: found 590728 intra-atom interactions NBONDS: found 590836 intra-atom interactions NBONDS: found 590662 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-202.347 E(kin)=8614.715 temperature=500.620 | | Etotal =-8817.062 grad(E)=38.021 E(BOND)=2982.802 E(ANGL)=2266.477 | | E(DIHE)=793.447 E(IMPR)=1214.384 E(VDW )=730.482 E(ELEC)=-18836.705 | | E(HARM)=2003.904 E(CDIH)=1.652 E(NOE )=3.485 E(SANI)=23.010 | ------------------------------------------------------------------------------- NBONDS: found 590621 intra-atom interactions NBONDS: found 590430 intra-atom interactions NBONDS: found 590211 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=7.859 E(kin)=8604.193 temperature=500.009 | | Etotal =-8596.334 grad(E)=38.595 E(BOND)=2986.653 E(ANGL)=2364.551 | | E(DIHE)=801.589 E(IMPR)=1223.027 E(VDW )=672.684 E(ELEC)=-18655.667 | | E(HARM)=1975.589 E(CDIH)=4.320 E(NOE )=6.225 E(SANI)=24.695 | ------------------------------------------------------------------------------- NBONDS: found 590097 intra-atom interactions NBONDS: found 590061 intra-atom interactions NBONDS: found 590236 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-125.478 E(kin)=8688.542 temperature=504.911 | | Etotal =-8814.020 grad(E)=38.488 E(BOND)=3002.660 E(ANGL)=2311.236 | | E(DIHE)=792.933 E(IMPR)=1226.431 E(VDW )=730.856 E(ELEC)=-18780.106 | | E(HARM)=1861.706 E(CDIH)=6.020 E(NOE )=11.079 E(SANI)=23.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.01452 -0.01156 0.00290 ang. mom. [amu A/ps] :-351150.28645 281960.03238-496942.27668 kin. ener. [Kcal/mol] : 0.24342 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 $CRITICAL set to 1.00982 (real) CNSsolve> if ($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: 5773 atoms have been selected out of 5773 CNSsolve> do (refy=y) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (refz=z) (all) SELRPN: 5773 atoms have been selected out of 5773 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=$timestephot {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.02686 -0.03286 0.01614 ang. mom. [amu A/ps] : -51713.73267 -91701.50399 22926.10701 kin. ener. [Kcal/mol] : 1.42248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 10543 exclusions and 5857 interactions(1-4) NBONDS: found 590345 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1430.868 E(kin)=8451.925 temperature=491.160 | | Etotal =-9882.793 grad(E)=37.977 E(BOND)=3002.660 E(ANGL)=2311.236 | | E(DIHE)=1585.865 E(IMPR)=1226.431 E(VDW )=730.856 E(ELEC)=-18780.106 | | E(HARM)=0.000 E(CDIH)=6.020 E(NOE )=11.079 E(SANI)=23.164 | ------------------------------------------------------------------------------- NBONDS: found 590625 intra-atom interactions NBONDS: found 590906 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1086.568 E(kin)=8737.092 temperature=507.732 | | Etotal =-9823.660 grad(E)=37.763 E(BOND)=2797.076 E(ANGL)=2393.096 | | E(DIHE)=1552.049 E(IMPR)=1231.830 E(VDW )=591.609 E(ELEC)=-18420.011 | | E(HARM)=0.000 E(CDIH)=3.665 E(NOE )=6.888 E(SANI)=20.138 | ------------------------------------------------------------------------------- NBONDS: found 591039 intra-atom interactions NBONDS: found 592028 intra-atom interactions NBONDS: found 592779 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1439.598 E(kin)=8691.982 temperature=505.111 | | Etotal =-10131.580 grad(E)=36.003 E(BOND)=2982.908 E(ANGL)=2346.099 | | E(DIHE)=1504.443 E(IMPR)=1265.692 E(VDW )=415.037 E(ELEC)=-18682.201 | | E(HARM)=0.000 E(CDIH)=7.125 E(NOE )=9.195 E(SANI)=20.123 | ------------------------------------------------------------------------------- NBONDS: found 593762 intra-atom interactions NBONDS: found 594865 intra-atom interactions NBONDS: found 596239 intra-atom interactions NBONDS: found 597476 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1649.530 E(kin)=8462.501 temperature=491.775 | | Etotal =-10112.031 grad(E)=37.267 E(BOND)=3031.634 E(ANGL)=2438.746 | | E(DIHE)=1516.499 E(IMPR)=1261.670 E(VDW )=360.576 E(ELEC)=-18773.876 | | E(HARM)=0.000 E(CDIH)=8.057 E(NOE )=20.393 E(SANI)=24.270 | ------------------------------------------------------------------------------- NBONDS: found 599005 intra-atom interactions NBONDS: found 600631 intra-atom interactions NBONDS: found 602453 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1829.278 E(kin)=8677.487 temperature=504.268 | | Etotal =-10506.765 grad(E)=36.804 E(BOND)=2886.076 E(ANGL)=2475.630 | | E(DIHE)=1500.551 E(IMPR)=1267.058 E(VDW )=467.534 E(ELEC)=-19152.420 | | E(HARM)=0.000 E(CDIH)=11.005 E(NOE )=14.294 E(SANI)=23.509 | ------------------------------------------------------------------------------- NBONDS: found 604154 intra-atom interactions NBONDS: found 606146 intra-atom interactions NBONDS: found 608286 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2123.613 E(kin)=8753.365 temperature=508.678 | | Etotal =-10876.978 grad(E)=36.013 E(BOND)=2794.888 E(ANGL)=2304.719 | | E(DIHE)=1519.361 E(IMPR)=1239.295 E(VDW )=491.472 E(ELEC)=-19286.172 | | E(HARM)=0.000 E(CDIH)=5.545 E(NOE )=30.236 E(SANI)=23.679 | ------------------------------------------------------------------------------- NBONDS: found 610202 intra-atom interactions NBONDS: found 612736 intra-atom interactions NBONDS: found 615043 intra-atom interactions NBONDS: found 617069 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2338.993 E(kin)=8525.179 temperature=495.417 | | Etotal =-10864.172 grad(E)=36.327 E(BOND)=2764.949 E(ANGL)=2424.084 | | E(DIHE)=1510.276 E(IMPR)=1275.837 E(VDW )=601.806 E(ELEC)=-19493.125 | | E(HARM)=0.000 E(CDIH)=6.038 E(NOE )=21.899 E(SANI)=24.064 | ------------------------------------------------------------------------------- NBONDS: found 619723 intra-atom interactions NBONDS: found 622333 intra-atom interactions NBONDS: found 624835 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2532.951 E(kin)=8600.119 temperature=499.772 | | Etotal =-11133.070 grad(E)=36.233 E(BOND)=2679.881 E(ANGL)=2379.985 | | E(DIHE)=1541.753 E(IMPR)=1248.775 E(VDW )=633.911 E(ELEC)=-19662.775 | | E(HARM)=0.000 E(CDIH)=6.119 E(NOE )=15.635 E(SANI)=23.645 | ------------------------------------------------------------------------------- NBONDS: found 627632 intra-atom interactions NBONDS: found 630024 intra-atom interactions NBONDS: found 632539 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2736.514 E(kin)=8742.187 temperature=508.028 | | Etotal =-11478.701 grad(E)=34.981 E(BOND)=2662.370 E(ANGL)=2277.599 | | E(DIHE)=1525.835 E(IMPR)=1250.112 E(VDW )=688.768 E(ELEC)=-19936.843 | | E(HARM)=0.000 E(CDIH)=3.239 E(NOE )=26.042 E(SANI)=24.177 | ------------------------------------------------------------------------------- NBONDS: found 635275 intra-atom interactions NBONDS: found 638238 intra-atom interactions NBONDS: found 640954 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2898.123 E(kin)=8596.976 temperature=499.589 | | Etotal =-11495.099 grad(E)=35.646 E(BOND)=2790.728 E(ANGL)=2358.310 | | E(DIHE)=1518.227 E(IMPR)=1263.740 E(VDW )=634.373 E(ELEC)=-20117.381 | | E(HARM)=0.000 E(CDIH)=12.759 E(NOE )=21.686 E(SANI)=22.460 | ------------------------------------------------------------------------------- NBONDS: found 643418 intra-atom interactions NBONDS: found 645610 intra-atom interactions NBONDS: found 648193 intra-atom interactions NBONDS: found 650851 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3044.284 E(kin)=8675.685 temperature=504.163 | | Etotal =-11719.968 grad(E)=35.037 E(BOND)=2687.171 E(ANGL)=2320.918 | | E(DIHE)=1480.111 E(IMPR)=1265.780 E(VDW )=466.570 E(ELEC)=-19995.712 | | E(HARM)=0.000 E(CDIH)=8.738 E(NOE )=23.460 E(SANI)=22.996 | ------------------------------------------------------------------------------- NBONDS: found 653550 intra-atom interactions NBONDS: found 655619 intra-atom interactions NBONDS: found 658342 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3104.829 E(kin)=8669.068 temperature=503.779 | | Etotal =-11773.896 grad(E)=35.194 E(BOND)=2585.069 E(ANGL)=2331.629 | | E(DIHE)=1483.545 E(IMPR)=1276.149 E(VDW )=403.602 E(ELEC)=-19897.212 | | E(HARM)=0.000 E(CDIH)=6.758 E(NOE )=15.886 E(SANI)=20.677 | ------------------------------------------------------------------------------- NBONDS: found 660823 intra-atom interactions NBONDS: found 663356 intra-atom interactions NBONDS: found 666325 intra-atom interactions NBONDS: found 669821 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3273.497 E(kin)=8661.653 temperature=503.348 | | Etotal =-11935.150 grad(E)=34.661 E(BOND)=2550.788 E(ANGL)=2357.688 | | E(DIHE)=1465.186 E(IMPR)=1287.995 E(VDW )=497.024 E(ELEC)=-20144.614 | | E(HARM)=0.000 E(CDIH)=5.281 E(NOE )=22.310 E(SANI)=23.193 | ------------------------------------------------------------------------------- NBONDS: found 672652 intra-atom interactions NBONDS: found 675611 intra-atom interactions NBONDS: found 678913 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3361.106 E(kin)=8575.153 temperature=498.321 | | Etotal =-11936.259 grad(E)=35.324 E(BOND)=2583.587 E(ANGL)=2395.201 | | E(DIHE)=1498.006 E(IMPR)=1294.110 E(VDW )=509.651 E(ELEC)=-20261.885 | | E(HARM)=0.000 E(CDIH)=7.582 E(NOE )=17.478 E(SANI)=20.011 | ------------------------------------------------------------------------------- NBONDS: found 682307 intra-atom interactions NBONDS: found 685587 intra-atom interactions NBONDS: found 688905 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3493.576 E(kin)=8604.985 temperature=500.055 | | Etotal =-12098.561 grad(E)=35.142 E(BOND)=2567.261 E(ANGL)=2353.972 | | E(DIHE)=1476.017 E(IMPR)=1270.124 E(VDW )=586.714 E(ELEC)=-20418.242 | | E(HARM)=0.000 E(CDIH)=7.543 E(NOE )=34.711 E(SANI)=23.339 | ------------------------------------------------------------------------------- NBONDS: found 691878 intra-atom interactions NBONDS: found 694922 intra-atom interactions NBONDS: found 697682 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3633.108 E(kin)=8610.752 temperature=500.390 | | Etotal =-12243.861 grad(E)=34.797 E(BOND)=2657.842 E(ANGL)=2266.021 | | E(DIHE)=1462.553 E(IMPR)=1279.502 E(VDW )=512.810 E(ELEC)=-20470.962 | | E(HARM)=0.000 E(CDIH)=8.234 E(NOE )=16.971 E(SANI)=23.169 | ------------------------------------------------------------------------------- NBONDS: found 700288 intra-atom interactions NBONDS: found 703489 intra-atom interactions NBONDS: found 705971 intra-atom interactions NBONDS: found 707788 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3795.992 E(kin)=8542.433 temperature=496.420 | | Etotal =-12338.425 grad(E)=34.894 E(BOND)=2682.382 E(ANGL)=2303.151 | | E(DIHE)=1465.305 E(IMPR)=1273.408 E(VDW )=402.732 E(ELEC)=-20509.228 | | E(HARM)=0.000 E(CDIH)=4.506 E(NOE )=15.919 E(SANI)=23.400 | ------------------------------------------------------------------------------- NBONDS: found 709896 intra-atom interactions NBONDS: found 712243 intra-atom interactions NBONDS: found 714857 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3679.917 E(kin)=8633.375 temperature=501.705 | | Etotal =-12313.293 grad(E)=34.499 E(BOND)=2625.423 E(ANGL)=2291.476 | | E(DIHE)=1484.026 E(IMPR)=1282.821 E(VDW )=423.843 E(ELEC)=-20478.414 | | E(HARM)=0.000 E(CDIH)=15.619 E(NOE )=16.023 E(SANI)=25.891 | ------------------------------------------------------------------------------- NBONDS: found 717544 intra-atom interactions NBONDS: found 719996 intra-atom interactions NBONDS: found 722467 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3766.434 E(kin)=8626.875 temperature=501.327 | | Etotal =-12393.309 grad(E)=34.527 E(BOND)=2578.613 E(ANGL)=2297.069 | | E(DIHE)=1448.491 E(IMPR)=1305.070 E(VDW )=503.446 E(ELEC)=-20586.634 | | E(HARM)=0.000 E(CDIH)=9.695 E(NOE )=24.734 E(SANI)=26.207 | ------------------------------------------------------------------------------- NBONDS: found 724433 intra-atom interactions NBONDS: found 726167 intra-atom interactions NBONDS: found 728561 intra-atom interactions NBONDS: found 730954 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3847.244 E(kin)=8691.740 temperature=505.096 | | Etotal =-12538.984 grad(E)=34.099 E(BOND)=2453.589 E(ANGL)=2318.111 | | E(DIHE)=1448.299 E(IMPR)=1297.744 E(VDW )=445.608 E(ELEC)=-20549.570 | | E(HARM)=0.000 E(CDIH)=3.316 E(NOE )=19.007 E(SANI)=24.912 | ------------------------------------------------------------------------------- NBONDS: found 733155 intra-atom interactions NBONDS: found 735261 intra-atom interactions NBONDS: found 737345 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3961.281 E(kin)=8592.023 temperature=499.302 | | Etotal =-12553.304 grad(E)=34.334 E(BOND)=2489.840 E(ANGL)=2346.307 | | E(DIHE)=1459.775 E(IMPR)=1273.777 E(VDW )=335.502 E(ELEC)=-20500.439 | | E(HARM)=0.000 E(CDIH)=5.051 E(NOE )=13.959 E(SANI)=22.924 | ------------------------------------------------------------------------------- NBONDS: found 739358 intra-atom interactions NBONDS: found 741228 intra-atom interactions NBONDS: found 742818 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3969.372 E(kin)=8520.758 temperature=495.160 | | Etotal =-12490.129 grad(E)=34.481 E(BOND)=2519.311 E(ANGL)=2375.717 | | E(DIHE)=1479.890 E(IMPR)=1254.307 E(VDW )=499.399 E(ELEC)=-20668.215 | | E(HARM)=0.000 E(CDIH)=3.420 E(NOE )=19.663 E(SANI)=26.380 | ------------------------------------------------------------------------------- NBONDS: found 744327 intra-atom interactions NBONDS: found 745638 intra-atom interactions NBONDS: found 747073 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3931.787 E(kin)=8672.881 temperature=504.001 | | Etotal =-12604.669 grad(E)=34.139 E(BOND)=2523.392 E(ANGL)=2311.999 | | E(DIHE)=1484.062 E(IMPR)=1277.500 E(VDW )=465.534 E(ELEC)=-20727.097 | | E(HARM)=0.000 E(CDIH)=9.225 E(NOE )=24.948 E(SANI)=25.768 | ------------------------------------------------------------------------------- NBONDS: found 748599 intra-atom interactions NBONDS: found 749913 intra-atom interactions NBONDS: found 751227 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3923.833 E(kin)=8542.269 temperature=496.410 | | Etotal =-12466.102 grad(E)=34.113 E(BOND)=2551.907 E(ANGL)=2391.393 | | E(DIHE)=1461.111 E(IMPR)=1275.802 E(VDW )=407.044 E(ELEC)=-20605.074 | | E(HARM)=0.000 E(CDIH)=5.411 E(NOE )=20.788 E(SANI)=25.516 | ------------------------------------------------------------------------------- NBONDS: found 752468 intra-atom interactions NBONDS: found 753792 intra-atom interactions NBONDS: found 754805 intra-atom interactions NBONDS: found 756093 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3888.746 E(kin)=8611.377 temperature=500.426 | | Etotal =-12500.123 grad(E)=34.338 E(BOND)=2524.887 E(ANGL)=2293.041 | | E(DIHE)=1461.373 E(IMPR)=1305.464 E(VDW )=307.270 E(ELEC)=-20427.140 | | E(HARM)=0.000 E(CDIH)=3.777 E(NOE )=9.759 E(SANI)=21.446 | ------------------------------------------------------------------------------- NBONDS: found 756854 intra-atom interactions NBONDS: found 757982 intra-atom interactions NBONDS: found 758722 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3931.438 E(kin)=8605.553 temperature=500.088 | | Etotal =-12536.991 grad(E)=34.360 E(BOND)=2524.790 E(ANGL)=2322.200 | | E(DIHE)=1451.930 E(IMPR)=1311.884 E(VDW )=410.480 E(ELEC)=-20604.348 | | E(HARM)=0.000 E(CDIH)=4.286 E(NOE )=15.689 E(SANI)=26.098 | ------------------------------------------------------------------------------- NBONDS: found 759595 intra-atom interactions NBONDS: found 760160 intra-atom interactions NBONDS: found 760713 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3847.676 E(kin)=8627.538 temperature=501.366 | | Etotal =-12475.214 grad(E)=34.316 E(BOND)=2477.294 E(ANGL)=2355.769 | | E(DIHE)=1458.027 E(IMPR)=1304.578 E(VDW )=372.552 E(ELEC)=-20492.955 | | E(HARM)=0.000 E(CDIH)=8.807 E(NOE )=18.006 E(SANI)=22.708 | ------------------------------------------------------------------------------- NBONDS: found 761060 intra-atom interactions NBONDS: found 761510 intra-atom interactions NBONDS: found 762073 intra-atom interactions NBONDS: found 762385 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3936.851 E(kin)=8625.488 temperature=501.246 | | Etotal =-12562.339 grad(E)=34.044 E(BOND)=2451.827 E(ANGL)=2378.949 | | E(DIHE)=1423.076 E(IMPR)=1290.781 E(VDW )=307.216 E(ELEC)=-20473.585 | | E(HARM)=0.000 E(CDIH)=5.690 E(NOE )=27.663 E(SANI)=26.043 | ------------------------------------------------------------------------------- NBONDS: found 762675 intra-atom interactions NBONDS: found 763235 intra-atom interactions NBONDS: found 763626 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-4021.528 E(kin)=8662.597 temperature=503.403 | | Etotal =-12684.125 grad(E)=33.890 E(BOND)=2509.625 E(ANGL)=2295.960 | | E(DIHE)=1440.599 E(IMPR)=1267.318 E(VDW )=206.125 E(ELEC)=-20457.834 | | E(HARM)=0.000 E(CDIH)=8.471 E(NOE )=20.288 E(SANI)=25.324 | ------------------------------------------------------------------------------- NBONDS: found 763922 intra-atom interactions NBONDS: found 763936 intra-atom interactions NBONDS: found 763808 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3998.745 E(kin)=8602.716 temperature=499.923 | | Etotal =-12601.461 grad(E)=34.295 E(BOND)=2584.131 E(ANGL)=2380.266 | | E(DIHE)=1442.935 E(IMPR)=1273.886 E(VDW )=293.648 E(ELEC)=-20628.736 | | E(HARM)=0.000 E(CDIH)=3.648 E(NOE )=23.154 E(SANI)=25.608 | ------------------------------------------------------------------------------- NBONDS: found 763672 intra-atom interactions NBONDS: found 763318 intra-atom interactions NBONDS: found 763172 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4031.547 E(kin)=8560.878 temperature=497.492 | | Etotal =-12592.426 grad(E)=34.005 E(BOND)=2528.696 E(ANGL)=2363.484 | | E(DIHE)=1459.214 E(IMPR)=1253.597 E(VDW )=259.591 E(ELEC)=-20514.677 | | E(HARM)=0.000 E(CDIH)=4.904 E(NOE )=23.415 E(SANI)=29.351 | ------------------------------------------------------------------------------- NBONDS: found 762899 intra-atom interactions NBONDS: found 762497 intra-atom interactions NBONDS: found 761972 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4048.117 E(kin)=8557.063 temperature=497.270 | | Etotal =-12605.180 grad(E)=33.808 E(BOND)=2436.448 E(ANGL)=2408.224 | | E(DIHE)=1448.108 E(IMPR)=1242.904 E(VDW )=234.671 E(ELEC)=-20420.986 | | E(HARM)=0.000 E(CDIH)=6.823 E(NOE )=12.089 E(SANI)=26.539 | ------------------------------------------------------------------------------- NBONDS: found 761478 intra-atom interactions NBONDS: found 761147 intra-atom interactions NBONDS: found 760704 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-4035.631 E(kin)=8668.592 temperature=503.751 | | Etotal =-12704.223 grad(E)=33.830 E(BOND)=2472.275 E(ANGL)=2355.714 | | E(DIHE)=1437.565 E(IMPR)=1260.266 E(VDW )=204.303 E(ELEC)=-20487.244 | | E(HARM)=0.000 E(CDIH)=11.708 E(NOE )=20.640 E(SANI)=20.550 | ------------------------------------------------------------------------------- NBONDS: found 760398 intra-atom interactions NBONDS: found 760107 intra-atom interactions NBONDS: found 759601 intra-atom interactions NBONDS: found 759419 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-4076.724 E(kin)=8628.688 temperature=501.432 | | Etotal =-12705.411 grad(E)=34.116 E(BOND)=2436.229 E(ANGL)=2330.074 | | E(DIHE)=1451.291 E(IMPR)=1259.464 E(VDW )=128.041 E(ELEC)=-20356.031 | | E(HARM)=0.000 E(CDIH)=5.432 E(NOE )=15.208 E(SANI)=24.881 | ------------------------------------------------------------------------------- NBONDS: found 759241 intra-atom interactions NBONDS: found 759152 intra-atom interactions NBONDS: found 758740 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3988.129 E(kin)=8554.974 temperature=497.149 | | Etotal =-12543.103 grad(E)=34.389 E(BOND)=2549.562 E(ANGL)=2282.977 | | E(DIHE)=1459.677 E(IMPR)=1265.333 E(VDW )=190.050 E(ELEC)=-20343.994 | | E(HARM)=0.000 E(CDIH)=9.355 E(NOE )=19.143 E(SANI)=24.794 | ------------------------------------------------------------------------------- NBONDS: found 758674 intra-atom interactions NBONDS: found 758412 intra-atom interactions NBONDS: found 758361 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-4038.403 E(kin)=8659.895 temperature=503.246 | | Etotal =-12698.298 grad(E)=33.796 E(BOND)=2462.136 E(ANGL)=2326.407 | | E(DIHE)=1461.623 E(IMPR)=1276.764 E(VDW )=232.348 E(ELEC)=-20514.349 | | E(HARM)=0.000 E(CDIH)=8.813 E(NOE )=21.002 E(SANI)=26.958 | ------------------------------------------------------------------------------- NBONDS: found 758211 intra-atom interactions NBONDS: found 758093 intra-atom interactions NBONDS: found 757635 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-4057.370 E(kin)=8591.159 temperature=499.251 | | Etotal =-12648.529 grad(E)=34.456 E(BOND)=2506.975 E(ANGL)=2353.958 | | E(DIHE)=1460.522 E(IMPR)=1263.188 E(VDW )=153.999 E(ELEC)=-20430.033 | | E(HARM)=0.000 E(CDIH)=3.007 E(NOE )=16.344 E(SANI)=23.509 | ------------------------------------------------------------------------------- NBONDS: found 757502 intra-atom interactions NBONDS: found 757706 intra-atom interactions NBONDS: found 757479 intra-atom interactions NBONDS: found 757212 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-4016.042 E(kin)=8593.107 temperature=499.365 | | Etotal =-12609.149 grad(E)=33.813 E(BOND)=2479.894 E(ANGL)=2322.106 | | E(DIHE)=1459.444 E(IMPR)=1261.172 E(VDW )=314.394 E(ELEC)=-20505.688 | | E(HARM)=0.000 E(CDIH)=9.643 E(NOE )=23.758 E(SANI)=26.127 | ------------------------------------------------------------------------------- NBONDS: found 757203 intra-atom interactions NBONDS: found 757262 intra-atom interactions NBONDS: found 757110 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-4133.341 E(kin)=8600.463 temperature=499.792 | | Etotal =-12733.804 grad(E)=33.799 E(BOND)=2424.394 E(ANGL)=2405.074 | | E(DIHE)=1432.026 E(IMPR)=1257.665 E(VDW )=265.598 E(ELEC)=-20569.816 | | E(HARM)=0.000 E(CDIH)=10.522 E(NOE )=11.913 E(SANI)=28.821 | ------------------------------------------------------------------------------- NBONDS: found 757109 intra-atom interactions NBONDS: found 756691 intra-atom interactions NBONDS: found 756535 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3941.649 E(kin)=8634.189 temperature=501.752 | | Etotal =-12575.838 grad(E)=34.083 E(BOND)=2420.364 E(ANGL)=2315.365 | | E(DIHE)=1472.543 E(IMPR)=1286.988 E(VDW )=208.288 E(ELEC)=-20331.502 | | E(HARM)=0.000 E(CDIH)=5.173 E(NOE )=22.557 E(SANI)=24.387 | ------------------------------------------------------------------------------- NBONDS: found 756344 intra-atom interactions NBONDS: found 755975 intra-atom interactions NBONDS: found 755672 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3907.023 E(kin)=8636.943 temperature=501.912 | | Etotal =-12543.966 grad(E)=34.056 E(BOND)=2499.711 E(ANGL)=2301.805 | | E(DIHE)=1457.292 E(IMPR)=1294.978 E(VDW )=105.567 E(ELEC)=-20249.088 | | E(HARM)=0.000 E(CDIH)=6.910 E(NOE )=14.671 E(SANI)=24.188 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01242 0.04899 -0.00668 ang. mom. [amu A/ps] :-167032.69464-223041.17240 109023.12462 kin. ener. [Kcal/mol] : 1.79287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 10543 exclusions and 5857 interactions(1-4) NBONDS: found 755799 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2247.648 E(kin)=8570.774 temperature=498.067 | | Etotal =-10818.422 grad(E)=34.571 E(BOND)=2499.711 E(ANGL)=2647.306 | | E(DIHE)=2185.938 E(IMPR)=1942.468 E(VDW )=105.567 E(ELEC)=-20249.088 | | E(HARM)=0.000 E(CDIH)=6.910 E(NOE )=14.671 E(SANI)=28.096 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2318.483 E(kin)=8722.249 temperature=506.869 | | Etotal =-11040.732 grad(E)=34.347 E(BOND)=2631.742 E(ANGL)=2426.443 | | E(DIHE)=2153.250 E(IMPR)=1862.358 E(VDW )=75.965 E(ELEC)=-20236.437 | | E(HARM)=0.000 E(CDIH)=5.080 E(NOE )=15.998 E(SANI)=24.870 | ------------------------------------------------------------------------------- NBONDS: found 755740 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2321.072 E(kin)=8614.157 temperature=500.588 | | Etotal =-10935.230 grad(E)=34.875 E(BOND)=2498.761 E(ANGL)=2586.001 | | E(DIHE)=2123.805 E(IMPR)=1835.976 E(VDW )=195.294 E(ELEC)=-20231.136 | | E(HARM)=0.000 E(CDIH)=9.045 E(NOE )=21.772 E(SANI)=25.253 | ------------------------------------------------------------------------------- NBONDS: found 755720 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2431.088 E(kin)=8766.852 temperature=509.461 | | Etotal =-11197.940 grad(E)=34.196 E(BOND)=2579.399 E(ANGL)=2309.099 | | E(DIHE)=2124.793 E(IMPR)=1886.430 E(VDW )=210.958 E(ELEC)=-20353.343 | | E(HARM)=0.000 E(CDIH)=3.629 E(NOE )=15.628 E(SANI)=25.466 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2482.497 E(kin)=8723.322 temperature=506.932 | | Etotal =-11205.819 grad(E)=34.219 E(BOND)=2541.982 E(ANGL)=2394.372 | | E(DIHE)=2093.344 E(IMPR)=1840.680 E(VDW )=160.153 E(ELEC)=-20284.324 | | E(HARM)=0.000 E(CDIH)=7.369 E(NOE )=15.272 E(SANI)=25.333 | ------------------------------------------------------------------------------- NBONDS: found 755747 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2551.352 E(kin)=8615.096 temperature=500.642 | | Etotal =-11166.448 grad(E)=35.038 E(BOND)=2639.708 E(ANGL)=2391.132 | | E(DIHE)=2071.007 E(IMPR)=1824.387 E(VDW )=192.764 E(ELEC)=-20354.188 | | E(HARM)=0.000 E(CDIH)=7.652 E(NOE )=31.290 E(SANI)=29.800 | ------------------------------------------------------------------------------- NBONDS: found 756109 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2631.713 E(kin)=8652.678 temperature=502.826 | | Etotal =-11284.391 grad(E)=33.942 E(BOND)=2519.776 E(ANGL)=2358.393 | | E(DIHE)=2057.524 E(IMPR)=1858.703 E(VDW )=235.934 E(ELEC)=-20366.899 | | E(HARM)=0.000 E(CDIH)=6.426 E(NOE )=19.337 E(SANI)=26.415 | ------------------------------------------------------------------------------- NBONDS: found 756445 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2635.366 E(kin)=8600.336 temperature=499.785 | | Etotal =-11235.703 grad(E)=34.693 E(BOND)=2577.435 E(ANGL)=2388.690 | | E(DIHE)=2076.600 E(IMPR)=1813.681 E(VDW )=212.765 E(ELEC)=-20361.986 | | E(HARM)=0.000 E(CDIH)=6.070 E(NOE )=18.890 E(SANI)=32.153 | ------------------------------------------------------------------------------- NBONDS: found 756517 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2664.608 E(kin)=8532.796 temperature=495.860 | | Etotal =-11197.404 grad(E)=34.525 E(BOND)=2597.993 E(ANGL)=2458.800 | | E(DIHE)=2060.472 E(IMPR)=1813.001 E(VDW )=197.478 E(ELEC)=-20370.657 | | E(HARM)=0.000 E(CDIH)=4.569 E(NOE )=18.313 E(SANI)=22.627 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.991720 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.00403 -0.03349 -0.02107 ang. mom. [amu A/ps] :-380534.61534 318246.40973 -874.13458 kin. ener. [Kcal/mol] : 1.09126 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-1792.035 E(kin)=8118.564 temperature=471.788 | | Etotal =-9910.599 grad(E)=35.097 E(BOND)=2597.993 E(ANGL)=2835.449 | | E(DIHE)=2060.472 E(IMPR)=2719.502 E(VDW )=197.478 E(ELEC)=-20370.657 | | E(HARM)=0.000 E(CDIH)=4.569 E(NOE )=18.313 E(SANI)=26.283 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2018.259 E(kin)=8489.216 temperature=493.327 | | Etotal =-10507.475 grad(E)=33.984 E(BOND)=2503.008 E(ANGL)=2482.725 | | E(DIHE)=2055.507 E(IMPR)=2617.963 E(VDW )=116.420 E(ELEC)=-20331.832 | | E(HARM)=0.000 E(CDIH)=9.595 E(NOE )=12.336 E(SANI)=26.804 | ------------------------------------------------------------------------------- NBONDS: found 756099 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2214.506 E(kin)=8332.591 temperature=484.225 | | Etotal =-10547.097 grad(E)=34.499 E(BOND)=2402.573 E(ANGL)=2514.761 | | E(DIHE)=2073.473 E(IMPR)=2622.761 E(VDW )=143.818 E(ELEC)=-20354.534 | | E(HARM)=0.000 E(CDIH)=6.683 E(NOE )=14.943 E(SANI)=28.424 | ------------------------------------------------------------------------------- NBONDS: found 756045 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2364.454 E(kin)=8419.067 temperature=489.251 | | Etotal =-10783.521 grad(E)=33.586 E(BOND)=2422.940 E(ANGL)=2289.634 | | E(DIHE)=2064.608 E(IMPR)=2656.261 E(VDW )=138.587 E(ELEC)=-20415.160 | | E(HARM)=0.000 E(CDIH)=12.094 E(NOE )=23.818 E(SANI)=23.697 | ------------------------------------------------------------------------------- NBONDS: found 755855 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2420.473 E(kin)=8211.300 temperature=477.177 | | Etotal =-10631.773 grad(E)=34.007 E(BOND)=2427.940 E(ANGL)=2455.980 | | E(DIHE)=2074.489 E(IMPR)=2644.590 E(VDW )=178.109 E(ELEC)=-20459.787 | | E(HARM)=0.000 E(CDIH)=3.990 E(NOE )=16.216 E(SANI)=26.701 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2498.767 E(kin)=8240.756 temperature=478.889 | | Etotal =-10739.523 grad(E)=34.078 E(BOND)=2406.605 E(ANGL)=2421.322 | | E(DIHE)=2077.078 E(IMPR)=2649.714 E(VDW )=201.661 E(ELEC)=-20543.800 | | E(HARM)=0.000 E(CDIH)=7.428 E(NOE )=15.653 E(SANI)=24.816 | ------------------------------------------------------------------------------- NBONDS: found 755529 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2540.379 E(kin)=8291.532 temperature=481.839 | | Etotal =-10831.910 grad(E)=33.421 E(BOND)=2395.600 E(ANGL)=2406.614 | | E(DIHE)=2068.328 E(IMPR)=2612.754 E(VDW )=206.756 E(ELEC)=-20574.657 | | E(HARM)=0.000 E(CDIH)=11.528 E(NOE )=14.216 E(SANI)=26.951 | ------------------------------------------------------------------------------- NBONDS: found 755495 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2564.860 E(kin)=8149.211 temperature=473.569 | | Etotal =-10714.071 grad(E)=34.399 E(BOND)=2510.565 E(ANGL)=2438.131 | | E(DIHE)=2109.540 E(IMPR)=2641.539 E(VDW )=153.618 E(ELEC)=-20617.161 | | E(HARM)=0.000 E(CDIH)=9.491 E(NOE )=11.610 E(SANI)=28.597 | ------------------------------------------------------------------------------- NBONDS: found 755326 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2610.073 E(kin)=8125.762 temperature=472.206 | | Etotal =-10735.836 grad(E)=34.100 E(BOND)=2443.559 E(ANGL)=2493.341 | | E(DIHE)=2084.713 E(IMPR)=2647.620 E(VDW )=181.160 E(ELEC)=-20635.816 | | E(HARM)=0.000 E(CDIH)=9.160 E(NOE )=11.312 E(SANI)=29.115 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.994118 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.01766 -0.01968 -0.00065 ang. mom. [amu A/ps] :-123764.00538-137759.16176 34654.30440 kin. ener. [Kcal/mol] : 0.48282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-1312.054 E(kin)=7714.485 temperature=448.306 | | Etotal =-9026.539 grad(E)=34.901 E(BOND)=2443.559 E(ANGL)=2874.123 | | E(DIHE)=2084.713 E(IMPR)=3971.431 E(VDW )=181.160 E(ELEC)=-20635.816 | | E(HARM)=0.000 E(CDIH)=9.160 E(NOE )=11.312 E(SANI)=33.819 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1578.418 E(kin)=8033.042 temperature=466.818 | | Etotal =-9611.460 grad(E)=33.949 E(BOND)=2466.292 E(ANGL)=2526.507 | | E(DIHE)=2094.343 E(IMPR)=3747.897 E(VDW )=194.660 E(ELEC)=-20689.631 | | E(HARM)=0.000 E(CDIH)=6.026 E(NOE )=11.734 E(SANI)=30.711 | ------------------------------------------------------------------------------- NBONDS: found 755769 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1809.912 E(kin)=7876.990 temperature=457.749 | | Etotal =-9686.901 grad(E)=34.613 E(BOND)=2474.997 E(ANGL)=2463.006 | | E(DIHE)=2074.591 E(IMPR)=3758.525 E(VDW )=215.456 E(ELEC)=-20720.832 | | E(HARM)=0.000 E(CDIH)=6.586 E(NOE )=12.984 E(SANI)=27.787 | ------------------------------------------------------------------------------- NBONDS: found 756038 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1953.308 E(kin)=7943.305 temperature=461.603 | | Etotal =-9896.614 grad(E)=33.505 E(BOND)=2396.452 E(ANGL)=2318.392 | | E(DIHE)=2080.651 E(IMPR)=3838.928 E(VDW )=216.675 E(ELEC)=-20792.779 | | E(HARM)=0.000 E(CDIH)=3.513 E(NOE )=12.365 E(SANI)=29.189 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2024.852 E(kin)=7764.812 temperature=451.231 | | Etotal =-9789.664 grad(E)=33.941 E(BOND)=2403.628 E(ANGL)=2540.977 | | E(DIHE)=2073.033 E(IMPR)=3692.877 E(VDW )=225.854 E(ELEC)=-20776.692 | | E(HARM)=0.000 E(CDIH)=9.570 E(NOE )=13.124 E(SANI)=27.965 | ------------------------------------------------------------------------------- NBONDS: found 756470 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2112.977 E(kin)=7744.264 temperature=450.036 | | Etotal =-9857.241 grad(E)=33.992 E(BOND)=2397.730 E(ANGL)=2422.906 | | E(DIHE)=2060.200 E(IMPR)=3773.823 E(VDW )=226.017 E(ELEC)=-20791.097 | | E(HARM)=0.000 E(CDIH)=8.053 E(NOE )=15.492 E(SANI)=29.633 | ------------------------------------------------------------------------------- NBONDS: found 756625 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2141.971 E(kin)=7783.395 temperature=452.310 | | Etotal =-9925.366 grad(E)=33.380 E(BOND)=2362.592 E(ANGL)=2417.006 | | E(DIHE)=2049.070 E(IMPR)=3754.426 E(VDW )=218.375 E(ELEC)=-20779.906 | | E(HARM)=0.000 E(CDIH)=7.676 E(NOE )=14.682 E(SANI)=30.713 | ------------------------------------------------------------------------------- NBONDS: found 756997 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2206.958 E(kin)=7822.494 temperature=454.583 | | Etotal =-10029.452 grad(E)=33.578 E(BOND)=2378.292 E(ANGL)=2482.393 | | E(DIHE)=2035.766 E(IMPR)=3685.354 E(VDW )=207.955 E(ELEC)=-20877.234 | | E(HARM)=0.000 E(CDIH)=8.652 E(NOE )=14.401 E(SANI)=34.969 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2215.197 E(kin)=7681.786 temperature=446.406 | | Etotal =-9896.983 grad(E)=33.814 E(BOND)=2448.292 E(ANGL)=2470.515 | | E(DIHE)=2047.761 E(IMPR)=3777.222 E(VDW )=180.960 E(ELEC)=-20884.468 | | E(HARM)=0.000 E(CDIH)=8.950 E(NOE )=19.264 E(SANI)=34.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.992013 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.00255 -0.01227 -0.00694 ang. mom. [amu A/ps] : 148996.69641 -37769.60373 22532.82544 kin. ener. [Kcal/mol] : 0.14156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-439.314 E(kin)=7180.640 temperature=417.283 | | Etotal =-7619.954 grad(E)=34.735 E(BOND)=2448.292 E(ANGL)=2853.355 | | E(DIHE)=2047.761 E(IMPR)=5665.833 E(VDW )=180.960 E(ELEC)=-20884.468 | | E(HARM)=0.000 E(CDIH)=8.950 E(NOE )=19.264 E(SANI)=40.099 | ------------------------------------------------------------------------------- NBONDS: found 757305 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-703.464 E(kin)=7667.332 temperature=445.566 | | Etotal =-8370.796 grad(E)=32.401 E(BOND)=2283.674 E(ANGL)=2709.991 | | E(DIHE)=2042.281 E(IMPR)=5161.901 E(VDW )=164.238 E(ELEC)=-20795.516 | | E(HARM)=0.000 E(CDIH)=14.103 E(NOE )=11.244 E(SANI)=37.288 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-878.897 E(kin)=7418.608 temperature=431.112 | | Etotal =-8297.504 grad(E)=33.512 E(BOND)=2365.362 E(ANGL)=2450.760 | | E(DIHE)=2048.644 E(IMPR)=5469.033 E(VDW )=146.349 E(ELEC)=-20842.405 | | E(HARM)=0.000 E(CDIH)=12.907 E(NOE )=19.724 E(SANI)=32.122 | ------------------------------------------------------------------------------- NBONDS: found 757239 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1069.065 E(kin)=7515.654 temperature=436.751 | | Etotal =-8584.719 grad(E)=32.472 E(BOND)=2265.329 E(ANGL)=2458.622 | | E(DIHE)=2057.944 E(IMPR)=5316.333 E(VDW )=166.995 E(ELEC)=-20900.936 | | E(HARM)=0.000 E(CDIH)=7.581 E(NOE )=11.311 E(SANI)=32.103 | ------------------------------------------------------------------------------- NBONDS: found 757406 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1121.391 E(kin)=7437.306 temperature=432.198 | | Etotal =-8558.696 grad(E)=32.720 E(BOND)=2279.688 E(ANGL)=2472.461 | | E(DIHE)=2051.144 E(IMPR)=5273.376 E(VDW )=217.078 E(ELEC)=-20897.920 | | E(HARM)=0.000 E(CDIH)=6.821 E(NOE )=13.394 E(SANI)=25.262 | ------------------------------------------------------------------------------- NBONDS: found 757479 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1186.405 E(kin)=7340.773 temperature=426.589 | | Etotal =-8527.178 grad(E)=32.919 E(BOND)=2249.154 E(ANGL)=2387.299 | | E(DIHE)=2052.979 E(IMPR)=5474.475 E(VDW )=176.964 E(ELEC)=-20917.661 | | E(HARM)=0.000 E(CDIH)=4.145 E(NOE )=16.705 E(SANI)=28.763 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1234.994 E(kin)=7334.055 temperature=426.198 | | Etotal =-8569.049 grad(E)=32.562 E(BOND)=2340.525 E(ANGL)=2631.639 | | E(DIHE)=2041.971 E(IMPR)=5169.118 E(VDW )=203.482 E(ELEC)=-21003.513 | | E(HARM)=0.000 E(CDIH)=6.143 E(NOE )=15.709 E(SANI)=25.877 | ------------------------------------------------------------------------------- NBONDS: found 757563 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1225.046 E(kin)=7268.758 temperature=422.404 | | Etotal =-8493.803 grad(E)=32.831 E(BOND)=2330.242 E(ANGL)=2389.410 | | E(DIHE)=2044.656 E(IMPR)=5486.189 E(VDW )=276.990 E(ELEC)=-21067.062 | | E(HARM)=0.000 E(CDIH)=2.800 E(NOE )=8.049 E(SANI)=34.924 | ------------------------------------------------------------------------------- NBONDS: found 757843 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1256.664 E(kin)=7350.984 temperature=427.182 | | Etotal =-8607.648 grad(E)=32.940 E(BOND)=2320.789 E(ANGL)=2609.943 | | E(DIHE)=2040.929 E(IMPR)=5242.697 E(VDW )=298.445 E(ELEC)=-21168.507 | | E(HARM)=0.000 E(CDIH)=6.335 E(NOE )=11.817 E(SANI)=29.903 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.00513 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01775 0.01441 0.00480 ang. mom. [amu A/ps] : 469037.04859-381701.12169 91619.60927 kin. ener. [Kcal/mol] : 0.37656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=1324.453 E(kin)=6891.282 temperature=400.468 | | Etotal =-5566.829 grad(E)=33.993 E(BOND)=2320.789 E(ANGL)=3024.572 | | E(DIHE)=2040.929 E(IMPR)=7864.055 E(VDW )=298.445 E(ELEC)=-21168.507 | | E(HARM)=0.000 E(CDIH)=6.335 E(NOE )=11.817 E(SANI)=34.735 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1047.358 E(kin)=7121.364 temperature=413.838 | | Etotal =-6074.007 grad(E)=32.907 E(BOND)=2334.775 E(ANGL)=2847.495 | | E(DIHE)=2041.919 E(IMPR)=7532.055 E(VDW )=224.596 E(ELEC)=-21106.321 | | E(HARM)=0.000 E(CDIH)=3.401 E(NOE )=11.493 E(SANI)=36.581 | ------------------------------------------------------------------------------- NBONDS: found 757851 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=872.884 E(kin)=7067.935 temperature=410.733 | | Etotal =-6195.051 grad(E)=32.782 E(BOND)=2282.267 E(ANGL)=2609.165 | | E(DIHE)=2027.368 E(IMPR)=7678.256 E(VDW )=224.020 E(ELEC)=-21064.462 | | E(HARM)=0.000 E(CDIH)=5.716 E(NOE )=11.966 E(SANI)=30.653 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=745.704 E(kin)=6967.203 temperature=404.880 | | Etotal =-6221.499 grad(E)=32.589 E(BOND)=2250.240 E(ANGL)=2701.325 | | E(DIHE)=2032.732 E(IMPR)=7587.194 E(VDW )=233.760 E(ELEC)=-21077.569 | | E(HARM)=0.000 E(CDIH)=6.250 E(NOE )=10.465 E(SANI)=34.102 | ------------------------------------------------------------------------------- NBONDS: found 758099 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=682.201 E(kin)=7004.682 temperature=407.058 | | Etotal =-6322.481 grad(E)=32.508 E(BOND)=2165.370 E(ANGL)=2632.768 | | E(DIHE)=2035.600 E(IMPR)=7632.820 E(VDW )=191.322 E(ELEC)=-21027.198 | | E(HARM)=0.000 E(CDIH)=5.276 E(NOE )=9.255 E(SANI)=32.306 | ------------------------------------------------------------------------------- NBONDS: found 758378 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=638.639 E(kin)=6929.079 temperature=402.664 | | Etotal =-6290.440 grad(E)=32.658 E(BOND)=2250.703 E(ANGL)=2665.022 | | E(DIHE)=2048.350 E(IMPR)=7564.227 E(VDW )=226.663 E(ELEC)=-21098.472 | | E(HARM)=0.000 E(CDIH)=9.196 E(NOE )=11.098 E(SANI)=32.773 | ------------------------------------------------------------------------------- NBONDS: found 758627 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=611.336 E(kin)=6911.829 temperature=401.662 | | Etotal =-6300.494 grad(E)=32.675 E(BOND)=2245.504 E(ANGL)=2732.100 | | E(DIHE)=2033.284 E(IMPR)=7549.502 E(VDW )=226.497 E(ELEC)=-21148.257 | | E(HARM)=0.000 E(CDIH)=8.995 E(NOE )=21.747 E(SANI)=30.135 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=572.378 E(kin)=6904.690 temperature=401.247 | | Etotal =-6332.313 grad(E)=32.389 E(BOND)=2281.858 E(ANGL)=2672.054 | | E(DIHE)=2035.927 E(IMPR)=7623.077 E(VDW )=261.944 E(ELEC)=-21263.138 | | E(HARM)=0.000 E(CDIH)=3.521 E(NOE )=18.617 E(SANI)=33.827 | ------------------------------------------------------------------------------- NBONDS: found 759094 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=540.140 E(kin)=6961.389 temperature=404.542 | | Etotal =-6421.248 grad(E)=32.380 E(BOND)=2208.646 E(ANGL)=2712.706 | | E(DIHE)=2034.985 E(IMPR)=7545.236 E(VDW )=320.724 E(ELEC)=-21303.489 | | E(HARM)=0.000 E(CDIH)=8.618 E(NOE )=19.899 E(SANI)=31.426 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.01135 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01150 -0.01875 0.02562 ang. mom. [amu A/ps] :-348207.33266 -51333.55444 337095.82059 kin. ener. [Kcal/mol] : 0.78660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=4267.585 E(kin)=6467.779 temperature=375.857 | | Etotal =-2200.193 grad(E)=33.677 E(BOND)=2208.646 E(ANGL)=3156.085 | | E(DIHE)=2034.985 E(IMPR)=11317.834 E(VDW )=320.724 E(ELEC)=-21303.489 | | E(HARM)=0.000 E(CDIH)=8.618 E(NOE )=19.899 E(SANI)=36.504 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3955.814 E(kin)=6733.929 temperature=391.324 | | Etotal =-2778.116 grad(E)=32.303 E(BOND)=2287.999 E(ANGL)=3501.182 | | E(DIHE)=2050.830 E(IMPR)=10379.540 E(VDW )=265.431 E(ELEC)=-21320.478 | | E(HARM)=0.000 E(CDIH)=7.387 E(NOE )=15.525 E(SANI)=34.468 | ------------------------------------------------------------------------------- NBONDS: found 759296 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3741.352 E(kin)=6610.512 temperature=384.152 | | Etotal =-2869.160 grad(E)=32.728 E(BOND)=2245.947 E(ANGL)=2793.464 | | E(DIHE)=2036.925 E(IMPR)=11094.741 E(VDW )=218.818 E(ELEC)=-21311.508 | | E(HARM)=0.000 E(CDIH)=8.598 E(NOE )=13.192 E(SANI)=30.662 | ------------------------------------------------------------------------------- NBONDS: found 759251 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3612.545 E(kin)=6451.350 temperature=374.902 | | Etotal =-2838.805 grad(E)=31.972 E(BOND)=2225.733 E(ANGL)=3439.557 | | E(DIHE)=2048.706 E(IMPR)=10465.430 E(VDW )=258.405 E(ELEC)=-21329.028 | | E(HARM)=0.000 E(CDIH)=11.510 E(NOE )=10.246 E(SANI)=30.635 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3555.158 E(kin)=6518.824 temperature=378.823 | | Etotal =-2963.666 grad(E)=31.876 E(BOND)=2102.116 E(ANGL)=2852.376 | | E(DIHE)=2043.281 E(IMPR)=11044.919 E(VDW )=214.222 E(ELEC)=-21271.284 | | E(HARM)=0.000 E(CDIH)=7.915 E(NOE )=13.922 E(SANI)=28.866 | ------------------------------------------------------------------------------- NBONDS: found 759029 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3512.936 E(kin)=6535.607 temperature=379.799 | | Etotal =-3022.671 grad(E)=31.792 E(BOND)=2184.060 E(ANGL)=3353.965 | | E(DIHE)=2059.343 E(IMPR)=10501.505 E(VDW )=223.226 E(ELEC)=-21396.228 | | E(HARM)=0.000 E(CDIH)=6.672 E(NOE )=10.054 E(SANI)=34.732 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3412.259 E(kin)=6512.219 temperature=378.440 | | Etotal =-3099.961 grad(E)=32.036 E(BOND)=2191.829 E(ANGL)=2782.341 | | E(DIHE)=2047.333 E(IMPR)=11025.397 E(VDW )=272.740 E(ELEC)=-21466.722 | | E(HARM)=0.000 E(CDIH)=6.156 E(NOE )=7.989 E(SANI)=32.976 | ------------------------------------------------------------------------------- NBONDS: found 759214 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3361.297 E(kin)=6530.541 temperature=379.504 | | Etotal =-3169.244 grad(E)=31.509 E(BOND)=2164.690 E(ANGL)=3369.517 | | E(DIHE)=2063.653 E(IMPR)=10489.658 E(VDW )=292.605 E(ELEC)=-21610.409 | | E(HARM)=0.000 E(CDIH)=7.150 E(NOE )=16.379 E(SANI)=37.513 | ------------------------------------------------------------------------------- NBONDS: found 759624 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3297.401 E(kin)=6513.022 temperature=378.486 | | Etotal =-3215.621 grad(E)=31.814 E(BOND)=2099.271 E(ANGL)=2850.265 | | E(DIHE)=2044.367 E(IMPR)=11025.806 E(VDW )=295.598 E(ELEC)=-21585.681 | | E(HARM)=0.000 E(CDIH)=5.133 E(NOE )=10.471 E(SANI)=39.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.00930 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.00165 0.01664 -0.01055 ang. mom. [amu A/ps] :-442533.57066 434422.83509 33215.81171 kin. ener. [Kcal/mol] : 0.26957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=8685.314 E(kin)=5905.207 temperature=343.165 | | Etotal =2780.107 grad(E)=33.713 E(BOND)=2099.271 E(ANGL)=3326.754 | | E(DIHE)=2044.367 E(IMPR)=16538.718 E(VDW )=295.598 E(ELEC)=-21585.681 | | E(HARM)=0.000 E(CDIH)=5.133 E(NOE )=10.471 E(SANI)=45.477 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8426.289 E(kin)=6228.294 temperature=361.940 | | Etotal =2197.995 grad(E)=31.905 E(BOND)=2263.159 E(ANGL)=5013.838 | | E(DIHE)=2074.279 E(IMPR)=14111.202 E(VDW )=269.940 E(ELEC)=-21601.414 | | E(HARM)=0.000 E(CDIH)=9.485 E(NOE )=16.513 E(SANI)=40.992 | ------------------------------------------------------------------------------- NBONDS: found 759721 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8234.532 E(kin)=6130.746 temperature=356.271 | | Etotal =2103.786 grad(E)=32.437 E(BOND)=2210.118 E(ANGL)=3020.956 | | E(DIHE)=2052.927 E(IMPR)=16052.467 E(VDW )=249.976 E(ELEC)=-21537.686 | | E(HARM)=0.000 E(CDIH)=6.878 E(NOE )=12.501 E(SANI)=35.649 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8111.146 E(kin)=6163.041 temperature=358.148 | | Etotal =1948.105 grad(E)=31.129 E(BOND)=2009.252 E(ANGL)=4696.396 | | E(DIHE)=2058.515 E(IMPR)=14400.850 E(VDW )=279.666 E(ELEC)=-21550.230 | | E(HARM)=0.000 E(CDIH)=5.923 E(NOE )=12.620 E(SANI)=35.112 | ------------------------------------------------------------------------------- NBONDS: found 759978 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=8039.934 E(kin)=6054.504 temperature=351.841 | | Etotal =1985.430 grad(E)=32.090 E(BOND)=2125.825 E(ANGL)=3300.578 | | E(DIHE)=2051.360 E(IMPR)=15728.341 E(VDW )=316.367 E(ELEC)=-21589.510 | | E(HARM)=0.000 E(CDIH)=9.635 E(NOE )=12.855 E(SANI)=29.977 | ------------------------------------------------------------------------------- NBONDS: found 760219 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7980.205 E(kin)=6172.650 temperature=358.707 | | Etotal =1807.554 grad(E)=31.927 E(BOND)=2215.620 E(ANGL)=4379.722 | | E(DIHE)=2048.935 E(IMPR)=14558.646 E(VDW )=283.865 E(ELEC)=-21731.795 | | E(HARM)=0.000 E(CDIH)=10.860 E(NOE )=7.827 E(SANI)=33.874 | ------------------------------------------------------------------------------- NBONDS: found 760516 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7882.641 E(kin)=6094.190 temperature=354.147 | | Etotal =1788.451 grad(E)=31.278 E(BOND)=2158.581 E(ANGL)=3452.487 | | E(DIHE)=2045.092 E(IMPR)=15496.791 E(VDW )=243.184 E(ELEC)=-21669.164 | | E(HARM)=0.000 E(CDIH)=12.273 E(NOE )=9.628 E(SANI)=39.579 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7857.655 E(kin)=6103.427 temperature=354.684 | | Etotal =1754.229 grad(E)=31.174 E(BOND)=2087.982 E(ANGL)=4116.411 | | E(DIHE)=2029.502 E(IMPR)=14905.484 E(VDW )=276.076 E(ELEC)=-21721.303 | | E(HARM)=0.000 E(CDIH)=9.264 E(NOE )=13.367 E(SANI)=37.445 | ------------------------------------------------------------------------------- NBONDS: found 760677 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7837.479 E(kin)=6068.467 temperature=352.652 | | Etotal =1769.012 grad(E)=31.397 E(BOND)=2078.932 E(ANGL)=3893.719 | | E(DIHE)=2047.164 E(IMPR)=15084.966 E(VDW )=306.238 E(ELEC)=-21694.204 | | E(HARM)=0.000 E(CDIH)=5.884 E(NOE )=9.600 E(SANI)=36.713 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.00758 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.02484 0.00300 -0.02604 ang. mom. [amu A/ps] : 359436.13782-198399.62551 -29226.37205 kin. ener. [Kcal/mol] : 0.89972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=15539.293 E(kin)=5560.406 temperature=323.128 | | Etotal =9978.887 grad(E)=33.511 E(BOND)=2078.932 E(ANGL)=4586.585 | | E(DIHE)=2047.164 E(IMPR)=22596.042 E(VDW )=306.238 E(ELEC)=-21694.204 | | E(HARM)=0.000 E(CDIH)=5.884 E(NOE )=9.600 E(SANI)=42.646 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15259.579 E(kin)=5853.202 temperature=340.143 | | Etotal =9406.377 grad(E)=31.227 E(BOND)=2195.073 E(ANGL)=6457.033 | | E(DIHE)=2054.074 E(IMPR)=20069.793 E(VDW )=281.724 E(ELEC)=-21709.444 | | E(HARM)=0.000 E(CDIH)=5.685 E(NOE )=15.995 E(SANI)=36.445 | ------------------------------------------------------------------------------- NBONDS: found 761056 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=15047.455 E(kin)=5730.888 temperature=333.035 | | Etotal =9316.567 grad(E)=32.085 E(BOND)=2300.445 E(ANGL)=4716.165 | | E(DIHE)=2055.114 E(IMPR)=21677.104 E(VDW )=263.153 E(ELEC)=-21752.593 | | E(HARM)=0.000 E(CDIH)=9.322 E(NOE )=9.765 E(SANI)=38.091 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14897.605 E(kin)=5779.782 temperature=335.876 | | Etotal =9117.823 grad(E)=30.847 E(BOND)=2140.131 E(ANGL)=5440.126 | | E(DIHE)=2050.732 E(IMPR)=20955.475 E(VDW )=312.635 E(ELEC)=-21827.523 | | E(HARM)=0.000 E(CDIH)=4.461 E(NOE )=8.557 E(SANI)=33.229 | ------------------------------------------------------------------------------- NBONDS: found 761310 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14804.134 E(kin)=5697.404 temperature=331.089 | | Etotal =9106.730 grad(E)=31.306 E(BOND)=2126.892 E(ANGL)=5432.065 | | E(DIHE)=2048.755 E(IMPR)=20950.691 E(VDW )=350.167 E(ELEC)=-21852.593 | | E(HARM)=0.000 E(CDIH)=4.369 E(NOE )=12.362 E(SANI)=34.021 | ------------------------------------------------------------------------------- NBONDS: found 761474 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14748.559 E(kin)=5635.642 temperature=327.500 | | Etotal =9112.917 grad(E)=31.549 E(BOND)=2203.585 E(ANGL)=4928.778 | | E(DIHE)=2042.011 E(IMPR)=21410.941 E(VDW )=344.740 E(ELEC)=-21873.392 | | E(HARM)=0.000 E(CDIH)=5.821 E(NOE )=10.332 E(SANI)=40.100 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14682.053 E(kin)=5637.140 temperature=327.587 | | Etotal =9044.913 grad(E)=31.047 E(BOND)=2228.494 E(ANGL)=5717.507 | | E(DIHE)=2050.980 E(IMPR)=20597.229 E(VDW )=359.713 E(ELEC)=-21967.853 | | E(HARM)=0.000 E(CDIH)=5.115 E(NOE )=13.530 E(SANI)=40.197 | ------------------------------------------------------------------------------- NBONDS: found 761770 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14695.582 E(kin)=5669.237 temperature=329.452 | | Etotal =9026.344 grad(E)=30.823 E(BOND)=2007.808 E(ANGL)=4834.336 | | E(DIHE)=2035.813 E(IMPR)=21715.531 E(VDW )=379.473 E(ELEC)=-22005.026 | | E(HARM)=0.000 E(CDIH)=2.587 E(NOE )=12.668 E(SANI)=43.155 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14659.221 E(kin)=5619.049 temperature=326.535 | | Etotal =9040.172 grad(E)=30.983 E(BOND)=2202.565 E(ANGL)=5863.106 | | E(DIHE)=2040.986 E(IMPR)=20580.860 E(VDW )=320.543 E(ELEC)=-22020.357 | | E(HARM)=0.000 E(CDIH)=2.563 E(NOE )=12.894 E(SANI)=37.013 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.00472 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.03647 0.02487 -0.02512 ang. mom. [amu A/ps] : 80035.40652 141244.27722 100997.22924 kin. ener. [Kcal/mol] : 1.77972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=25465.906 E(kin)=5089.622 temperature=295.769 | | Etotal =20376.284 grad(E)=33.427 E(BOND)=2202.565 E(ANGL)=6952.509 | | E(DIHE)=2040.986 E(IMPR)=30821.589 E(VDW )=320.543 E(ELEC)=-22020.357 | | E(HARM)=0.000 E(CDIH)=2.563 E(NOE )=12.894 E(SANI)=42.994 | ------------------------------------------------------------------------------- NBONDS: found 762422 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25207.046 E(kin)=5381.316 temperature=312.720 | | Etotal =19825.730 grad(E)=31.509 E(BOND)=2351.386 E(ANGL)=8777.439 | | E(DIHE)=2044.969 E(IMPR)=28291.771 E(VDW )=321.448 E(ELEC)=-22007.982 | | E(HARM)=0.000 E(CDIH)=2.268 E(NOE )=10.265 E(SANI)=34.166 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=25035.709 E(kin)=5326.420 temperature=309.530 | | Etotal =19709.289 grad(E)=31.555 E(BOND)=2396.568 E(ANGL)=8075.021 | | E(DIHE)=2035.319 E(IMPR)=28849.590 E(VDW )=358.906 E(ELEC)=-22052.278 | | E(HARM)=0.000 E(CDIH)=1.444 E(NOE )=11.089 E(SANI)=33.631 | ------------------------------------------------------------------------------- NBONDS: found 762914 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24915.529 E(kin)=5292.667 temperature=307.569 | | Etotal =19622.863 grad(E)=30.973 E(BOND)=2231.056 E(ANGL)=7003.196 | | E(DIHE)=2029.271 E(IMPR)=29979.084 E(VDW )=399.448 E(ELEC)=-22074.870 | | E(HARM)=0.000 E(CDIH)=5.332 E(NOE )=10.234 E(SANI)=40.112 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24808.930 E(kin)=5248.948 temperature=305.028 | | Etotal =19559.983 grad(E)=30.926 E(BOND)=2201.028 E(ANGL)=8638.416 | | E(DIHE)=2033.357 E(IMPR)=28393.533 E(VDW )=403.343 E(ELEC)=-22162.785 | | E(HARM)=0.000 E(CDIH)=6.606 E(NOE )=9.799 E(SANI)=36.687 | ------------------------------------------------------------------------------- NBONDS: found 763403 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24709.192 E(kin)=5256.802 temperature=305.485 | | Etotal =19452.390 grad(E)=30.905 E(BOND)=2265.213 E(ANGL)=7575.879 | | E(DIHE)=2037.110 E(IMPR)=29314.002 E(VDW )=394.828 E(ELEC)=-22193.549 | | E(HARM)=0.000 E(CDIH)=9.948 E(NOE )=10.184 E(SANI)=38.774 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24637.588 E(kin)=5259.794 temperature=305.658 | | Etotal =19377.794 grad(E)=30.512 E(BOND)=2371.125 E(ANGL)=7622.989 | | E(DIHE)=2039.217 E(IMPR)=29144.391 E(VDW )=385.385 E(ELEC)=-22243.236 | | E(HARM)=0.000 E(CDIH)=8.681 E(NOE )=9.649 E(SANI)=39.594 | ------------------------------------------------------------------------------- NBONDS: found 764282 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24613.757 E(kin)=5201.466 temperature=302.269 | | Etotal =19412.291 grad(E)=30.586 E(BOND)=2121.139 E(ANGL)=8508.295 | | E(DIHE)=2040.482 E(IMPR)=28567.980 E(VDW )=390.340 E(ELEC)=-22265.156 | | E(HARM)=0.000 E(CDIH)=4.463 E(NOE )=6.820 E(SANI)=37.928 | ------------------------------------------------------------------------------- NBONDS: found 765103 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24572.484 E(kin)=5188.532 temperature=301.517 | | Etotal =19383.952 grad(E)=30.624 E(BOND)=2319.693 E(ANGL)=7143.438 | | E(DIHE)=2032.507 E(IMPR)=29728.514 E(VDW )=431.006 E(ELEC)=-22322.895 | | E(HARM)=0.000 E(CDIH)=2.860 E(NOE )=12.049 E(SANI)=36.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.00506 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.00627 0.01564 -0.01090 ang. mom. [amu A/ps] : 416627.99136 150517.56156-239463.36436 kin. ener. [Kcal/mol] : 0.27793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=40281.151 E(kin)=4729.392 temperature=274.836 | | Etotal =35551.759 grad(E)=35.280 E(BOND)=2319.693 E(ANGL)=8492.758 | | E(DIHE)=2032.507 E(IMPR)=44541.058 E(VDW )=431.006 E(ELEC)=-22322.895 | | E(HARM)=0.000 E(CDIH)=2.860 E(NOE )=12.049 E(SANI)=42.723 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39820.125 E(kin)=5335.722 temperature=310.071 | | Etotal =34484.403 grad(E)=31.448 E(BOND)=2559.041 E(ANGL)=14410.223 | | E(DIHE)=2044.178 E(IMPR)=37356.931 E(VDW )=418.357 E(ELEC)=-22366.918 | | E(HARM)=0.000 E(CDIH)=5.400 E(NOE )=13.457 E(SANI)=43.735 | ------------------------------------------------------------------------------- NBONDS: found 765761 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39436.485 E(kin)=5175.127 temperature=300.738 | | Etotal =34261.359 grad(E)=32.312 E(BOND)=2375.409 E(ANGL)=16081.066 | | E(DIHE)=2047.081 E(IMPR)=35669.356 E(VDW )=461.315 E(ELEC)=-22433.881 | | E(HARM)=0.000 E(CDIH)=3.969 E(NOE )=11.004 E(SANI)=46.041 | ------------------------------------------------------------------------------- NBONDS: found 765941 intra-atom interactions NBONDS: found 766087 intra-atom interactions NBONDS: found 765968 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37121.286 E(kin)=8891.938 temperature=516.730 | | Etotal =28229.348 grad(E)=42.500 E(BOND)=3506.929 E(ANGL)=14908.385 | | E(DIHE)=2079.088 E(IMPR)=29242.762 E(VDW )=902.503 E(ELEC)=-22495.194 | | E(HARM)=0.000 E(CDIH)=4.424 E(NOE )=39.627 E(SANI)=40.823 | ------------------------------------------------------------------------------- NBONDS: found 765967 intra-atom interactions NBONDS: found 766105 intra-atom interactions NBONDS: found 766274 intra-atom interactions NBONDS: found 766316 intra-atom interactions NBONDS: found 766230 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=30531.396 E(kin)=12002.298 temperature=697.480 | | Etotal =18529.099 grad(E)=51.842 E(BOND)=4343.855 E(ANGL)=13779.795 | | E(DIHE)=2105.731 E(IMPR)=20213.344 E(VDW )=742.303 E(ELEC)=-22715.470 | | E(HARM)=0.000 E(CDIH)=5.970 E(NOE )=15.860 E(SANI)=37.711 | ------------------------------------------------------------------------------- NBONDS: found 766317 intra-atom interactions NBONDS: found 766346 intra-atom interactions NBONDS: found 766291 intra-atom interactions NBONDS: found 766262 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=23284.724 E(kin)=12347.595 temperature=717.546 | | Etotal =10937.129 grad(E)=54.063 E(BOND)=4416.733 E(ANGL)=12727.395 | | E(DIHE)=2136.064 E(IMPR)=13857.571 E(VDW )=678.323 E(ELEC)=-22938.182 | | E(HARM)=0.000 E(CDIH)=3.668 E(NOE )=17.585 E(SANI)=37.973 | ------------------------------------------------------------------------------- NBONDS: found 766458 intra-atom interactions NBONDS: found 766568 intra-atom interactions NBONDS: found 766567 intra-atom interactions NBONDS: found 766544 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=15264.396 E(kin)=13520.578 temperature=785.711 | | Etotal =1743.819 grad(E)=58.155 E(BOND)=4840.808 E(ANGL)=10724.624 | | E(DIHE)=2152.740 E(IMPR)=6425.753 E(VDW )=770.375 E(ELEC)=-23251.544 | | E(HARM)=0.000 E(CDIH)=12.938 E(NOE )=29.667 E(SANI)=38.457 | ------------------------------------------------------------------------------- NBONDS: found 766653 intra-atom interactions NBONDS: found 766612 intra-atom interactions NBONDS: found 766758 intra-atom interactions NBONDS: found 766706 intra-atom interactions NBONDS: found 766885 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=6977.266 E(kin)=11615.452 temperature=675.000 | | Etotal =-4638.186 grad(E)=59.590 E(BOND)=4392.357 E(ANGL)=8632.506 | | E(DIHE)=2175.429 E(IMPR)=2926.052 E(VDW )=650.913 E(ELEC)=-23485.889 | | E(HARM)=0.000 E(CDIH)=7.526 E(NOE )=17.194 E(SANI)=45.725 | ------------------------------------------------------------------------------- NBONDS: found 766967 intra-atom interactions NBONDS: found 766996 intra-atom interactions NBONDS: found 767138 intra-atom interactions NBONDS: found 767205 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=489.123 E(kin)=10490.276 temperature=609.613 | | Etotal =-10001.153 grad(E)=55.815 E(BOND)=3991.559 E(ANGL)=5397.080 | | E(DIHE)=2161.432 E(IMPR)=1553.266 E(VDW )=541.529 E(ELEC)=-23734.135 | | E(HARM)=0.000 E(CDIH)=22.697 E(NOE )=26.956 E(SANI)=38.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.21678 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01297 -0.01480 -0.00922 ang. mom. [amu A/ps] : 652.09615 400125.43618-218897.54589 kin. ener. [Kcal/mol] : 0.32589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-3928.309 E(kin)=4295.742 temperature=249.635 | | Etotal =-8224.051 grad(E)=61.699 E(BOND)=3991.559 E(ANGL)=6456.742 | | E(DIHE)=2161.432 E(IMPR)=2264.492 E(VDW )=541.529 E(ELEC)=-23734.135 | | E(HARM)=0.000 E(CDIH)=22.697 E(NOE )=26.956 E(SANI)=44.677 | ------------------------------------------------------------------------------- NBONDS: found 767203 intra-atom interactions NBONDS: found 767175 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-6862.389 E(kin)=6217.241 temperature=361.298 | | Etotal =-13079.630 grad(E)=45.578 E(BOND)=2434.788 E(ANGL)=3534.731 | | E(DIHE)=2153.382 E(IMPR)=1702.142 E(VDW )=538.201 E(ELEC)=-23506.755 | | E(HARM)=0.000 E(CDIH)=5.367 E(NOE )=9.274 E(SANI)=49.240 | ------------------------------------------------------------------------------- NBONDS: found 767238 intra-atom interactions NBONDS: found 767233 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-8478.239 E(kin)=5706.674 temperature=331.628 | | Etotal =-14184.913 grad(E)=41.432 E(BOND)=1998.356 E(ANGL)=3459.213 | | E(DIHE)=2141.671 E(IMPR)=983.930 E(VDW )=611.739 E(ELEC)=-23444.470 | | E(HARM)=0.000 E(CDIH)=3.892 E(NOE )=14.650 E(SANI)=46.107 | ------------------------------------------------------------------------------- NBONDS: found 767182 intra-atom interactions NBONDS: found 767188 intra-atom interactions NBONDS: found 767294 intra-atom interactions NBONDS: found 767359 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-9853.700 E(kin)=4907.118 temperature=285.164 | | Etotal =-14760.818 grad(E)=43.993 E(BOND)=2617.119 E(ANGL)=2932.813 | | E(DIHE)=2126.795 E(IMPR)=473.093 E(VDW )=617.157 E(ELEC)=-23590.691 | | E(HARM)=0.000 E(CDIH)=3.483 E(NOE )=13.069 E(SANI)=46.344 | ------------------------------------------------------------------------------- NBONDS: found 767487 intra-atom interactions NBONDS: found 767584 intra-atom interactions NBONDS: found 767546 intra-atom interactions NBONDS: found 767692 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10861.185 E(kin)=5594.349 temperature=325.100 | | Etotal =-16455.534 grad(E)=38.080 E(BOND)=1939.885 E(ANGL)=2213.729 | | E(DIHE)=2102.765 E(IMPR)=367.394 E(VDW )=560.662 E(ELEC)=-23703.889 | | E(HARM)=0.000 E(CDIH)=4.017 E(NOE )=13.724 E(SANI)=46.179 | ------------------------------------------------------------------------------- NBONDS: found 767709 intra-atom interactions NBONDS: found 767820 intra-atom interactions NBONDS: found 767990 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-11588.898 E(kin)=4622.174 temperature=268.605 | | Etotal =-16211.072 grad(E)=38.994 E(BOND)=2075.879 E(ANGL)=2440.060 | | E(DIHE)=2084.126 E(IMPR)=426.746 E(VDW )=596.177 E(ELEC)=-23897.673 | | E(HARM)=0.000 E(CDIH)=2.465 E(NOE )=13.195 E(SANI)=47.953 | ------------------------------------------------------------------------------- NBONDS: found 768068 intra-atom interactions NBONDS: found 768112 intra-atom interactions NBONDS: found 768293 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-12058.362 E(kin)=4454.656 temperature=258.870 | | Etotal =-16513.018 grad(E)=38.844 E(BOND)=2045.747 E(ANGL)=2320.276 | | E(DIHE)=2058.361 E(IMPR)=443.162 E(VDW )=616.792 E(ELEC)=-24049.957 | | E(HARM)=0.000 E(CDIH)=6.117 E(NOE )=7.836 E(SANI)=38.648 | ------------------------------------------------------------------------------- NBONDS: found 768592 intra-atom interactions NBONDS: found 768669 intra-atom interactions NBONDS: found 768915 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12462.840 E(kin)=4566.833 temperature=265.389 | | Etotal =-17029.673 grad(E)=37.878 E(BOND)=1958.762 E(ANGL)=2091.358 | | E(DIHE)=2040.112 E(IMPR)=344.765 E(VDW )=693.526 E(ELEC)=-24211.403 | | E(HARM)=0.000 E(CDIH)=2.248 E(NOE )=5.735 E(SANI)=45.224 | ------------------------------------------------------------------------------- NBONDS: found 769362 intra-atom interactions NBONDS: found 769666 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12720.119 E(kin)=4395.247 temperature=255.418 | | Etotal =-17115.366 grad(E)=37.054 E(BOND)=1859.955 E(ANGL)=2127.039 | | E(DIHE)=2047.757 E(IMPR)=367.700 E(VDW )=759.528 E(ELEC)=-24339.690 | | E(HARM)=0.000 E(CDIH)=8.059 E(NOE )=9.322 E(SANI)=44.965 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.02167 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01925 0.00747 0.00902 ang. mom. [amu A/ps] :-209331.62391 -16189.24047-106833.29644 kin. ener. [Kcal/mol] : 0.35042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-12785.067 E(kin)=3872.563 temperature=225.043 | | Etotal =-16657.630 grad(E)=41.018 E(BOND)=1859.955 E(ANGL)=2533.684 | | E(DIHE)=2047.757 E(IMPR)=411.525 E(VDW )=759.528 E(ELEC)=-24339.690 | | E(HARM)=0.000 E(CDIH)=8.059 E(NOE )=9.322 E(SANI)=52.231 | ------------------------------------------------------------------------------- NBONDS: found 769634 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13418.102 E(kin)=4031.012 temperature=234.251 | | Etotal =-17449.114 grad(E)=35.660 E(BOND)=1706.940 E(ANGL)=1788.852 | | E(DIHE)=2030.064 E(IMPR)=319.809 E(VDW )=814.464 E(ELEC)=-24174.020 | | E(HARM)=0.000 E(CDIH)=4.462 E(NOE )=8.819 E(SANI)=51.497 | ------------------------------------------------------------------------------- NBONDS: found 769657 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13577.671 E(kin)=3947.812 temperature=229.416 | | Etotal =-17525.483 grad(E)=33.358 E(BOND)=1526.047 E(ANGL)=1726.163 | | E(DIHE)=2036.594 E(IMPR)=300.657 E(VDW )=818.984 E(ELEC)=-23997.769 | | E(HARM)=0.000 E(CDIH)=3.503 E(NOE )=12.304 E(SANI)=48.036 | ------------------------------------------------------------------------------- NBONDS: found 769875 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13601.179 E(kin)=4021.242 temperature=233.683 | | Etotal =-17622.421 grad(E)=33.761 E(BOND)=1661.510 E(ANGL)=1461.313 | | E(DIHE)=2032.884 E(IMPR)=343.734 E(VDW )=778.848 E(ELEC)=-23963.272 | | E(HARM)=0.000 E(CDIH)=3.479 E(NOE )=11.711 E(SANI)=47.372 | ------------------------------------------------------------------------------- NBONDS: found 770367 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13655.558 E(kin)=3806.160 temperature=221.184 | | Etotal =-17461.718 grad(E)=35.174 E(BOND)=1646.918 E(ANGL)=1622.563 | | E(DIHE)=2031.544 E(IMPR)=340.057 E(VDW )=732.583 E(ELEC)=-23897.866 | | E(HARM)=0.000 E(CDIH)=6.245 E(NOE )=9.425 E(SANI)=46.813 | ------------------------------------------------------------------------------- NBONDS: found 770740 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13703.512 E(kin)=3998.288 temperature=232.349 | | Etotal =-17701.801 grad(E)=33.049 E(BOND)=1744.550 E(ANGL)=1346.277 | | E(DIHE)=2030.132 E(IMPR)=299.683 E(VDW )=713.442 E(ELEC)=-23902.539 | | E(HARM)=0.000 E(CDIH)=4.922 E(NOE )=11.355 E(SANI)=50.377 | ------------------------------------------------------------------------------- NBONDS: found 771085 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13768.417 E(kin)=4154.309 temperature=241.416 | | Etotal =-17922.727 grad(E)=32.988 E(BOND)=1542.551 E(ANGL)=1451.308 | | E(DIHE)=2024.652 E(IMPR)=270.087 E(VDW )=645.974 E(ELEC)=-23924.270 | | E(HARM)=0.000 E(CDIH)=4.373 E(NOE )=10.860 E(SANI)=51.739 | ------------------------------------------------------------------------------- NBONDS: found 771498 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13857.282 E(kin)=3754.630 temperature=218.190 | | Etotal =-17611.912 grad(E)=35.091 E(BOND)=1725.816 E(ANGL)=1613.734 | | E(DIHE)=2033.064 E(IMPR)=297.895 E(VDW )=622.647 E(ELEC)=-23969.324 | | E(HARM)=0.000 E(CDIH)=5.513 E(NOE )=9.091 E(SANI)=49.653 | ------------------------------------------------------------------------------- NBONDS: found 772162 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-13908.083 E(kin)=4060.748 temperature=235.979 | | Etotal =-17968.831 grad(E)=33.068 E(BOND)=1541.723 E(ANGL)=1499.698 | | E(DIHE)=2028.419 E(IMPR)=319.872 E(VDW )=647.320 E(ELEC)=-24063.994 | | E(HARM)=0.000 E(CDIH)=4.203 E(NOE )=5.689 E(SANI)=48.240 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.04880 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.01143 0.01307 -0.01093 ang. mom. [amu A/ps] : 60877.27695-165785.55290 178329.89824 kin. ener. [Kcal/mol] : 0.29035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-14286.767 E(kin)=3508.071 temperature=203.862 | | Etotal =-17794.838 grad(E)=35.028 E(BOND)=1541.723 E(ANGL)=1665.896 | | E(DIHE)=2028.419 E(IMPR)=319.872 E(VDW )=647.320 E(ELEC)=-24063.994 | | E(HARM)=0.000 E(CDIH)=4.203 E(NOE )=5.689 E(SANI)=56.035 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14573.065 E(kin)=3468.824 temperature=201.581 | | Etotal =-18041.889 grad(E)=32.213 E(BOND)=1510.451 E(ANGL)=1359.811 | | E(DIHE)=2029.004 E(IMPR)=287.879 E(VDW )=706.061 E(ELEC)=-24007.235 | | E(HARM)=0.000 E(CDIH)=6.637 E(NOE )=7.997 E(SANI)=57.507 | ------------------------------------------------------------------------------- NBONDS: found 773055 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14672.832 E(kin)=3550.911 temperature=206.351 | | Etotal =-18223.743 grad(E)=31.074 E(BOND)=1399.853 E(ANGL)=1227.833 | | E(DIHE)=2030.018 E(IMPR)=263.341 E(VDW )=762.945 E(ELEC)=-23976.159 | | E(HARM)=0.000 E(CDIH)=4.339 E(NOE )=6.964 E(SANI)=57.124 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14695.213 E(kin)=3569.391 temperature=207.425 | | Etotal =-18264.604 grad(E)=29.951 E(BOND)=1430.832 E(ANGL)=1103.061 | | E(DIHE)=2027.077 E(IMPR)=248.565 E(VDW )=803.062 E(ELEC)=-23944.122 | | E(HARM)=0.000 E(CDIH)=6.410 E(NOE )=6.955 E(SANI)=53.555 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14699.235 E(kin)=3444.293 temperature=200.156 | | Etotal =-18143.528 grad(E)=31.548 E(BOND)=1420.535 E(ANGL)=1236.036 | | E(DIHE)=2034.894 E(IMPR)=279.117 E(VDW )=817.509 E(ELEC)=-23995.977 | | E(HARM)=0.000 E(CDIH)=2.308 E(NOE )=8.450 E(SANI)=53.600 | ------------------------------------------------------------------------------- NBONDS: found 773583 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14736.627 E(kin)=3371.313 temperature=195.915 | | Etotal =-18107.941 grad(E)=31.447 E(BOND)=1493.937 E(ANGL)=1216.162 | | E(DIHE)=2027.440 E(IMPR)=307.588 E(VDW )=822.292 E(ELEC)=-24035.535 | | E(HARM)=0.000 E(CDIH)=2.736 E(NOE )=6.742 E(SANI)=50.697 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14763.391 E(kin)=3527.230 temperature=204.975 | | Etotal =-18290.621 grad(E)=30.642 E(BOND)=1414.026 E(ANGL)=1245.979 | | E(DIHE)=2025.536 E(IMPR)=294.535 E(VDW )=819.270 E(ELEC)=-24148.167 | | E(HARM)=0.000 E(CDIH)=2.870 E(NOE )=6.287 E(SANI)=49.042 | ------------------------------------------------------------------------------- NBONDS: found 774326 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14840.209 E(kin)=3475.563 temperature=201.973 | | Etotal =-18315.772 grad(E)=31.250 E(BOND)=1481.472 E(ANGL)=1197.777 | | E(DIHE)=2030.023 E(IMPR)=267.225 E(VDW )=821.533 E(ELEC)=-24176.495 | | E(HARM)=0.000 E(CDIH)=3.696 E(NOE )=7.333 E(SANI)=51.665 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14902.422 E(kin)=3669.282 temperature=213.230 | | Etotal =-18571.704 grad(E)=29.466 E(BOND)=1376.823 E(ANGL)=1128.432 | | E(DIHE)=2022.680 E(IMPR)=254.188 E(VDW )=806.370 E(ELEC)=-24226.619 | | E(HARM)=0.000 E(CDIH)=5.511 E(NOE )=9.680 E(SANI)=51.232 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.06615 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.01588 -0.00185 0.00647 ang. mom. [amu A/ps] : 57787.10315 156416.07208 55415.08695 kin. ener. [Kcal/mol] : 0.20522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-15562.393 E(kin)=3001.033 temperature=174.397 | | Etotal =-18563.425 grad(E)=29.470 E(BOND)=1376.823 E(ANGL)=1128.432 | | E(DIHE)=2022.680 E(IMPR)=254.188 E(VDW )=806.370 E(ELEC)=-24226.619 | | E(HARM)=0.000 E(CDIH)=5.511 E(NOE )=9.680 E(SANI)=59.510 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15659.118 E(kin)=2991.844 temperature=173.863 | | Etotal =-18650.962 grad(E)=28.711 E(BOND)=1353.469 E(ANGL)=1024.780 | | E(DIHE)=2030.345 E(IMPR)=244.945 E(VDW )=820.361 E(ELEC)=-24192.812 | | E(HARM)=0.000 E(CDIH)=2.967 E(NOE )=5.035 E(SANI)=59.949 | ------------------------------------------------------------------------------- NBONDS: found 774935 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15695.799 E(kin)=3030.764 temperature=176.124 | | Etotal =-18726.563 grad(E)=28.069 E(BOND)=1268.247 E(ANGL)=1004.130 | | E(DIHE)=2028.710 E(IMPR)=252.500 E(VDW )=826.331 E(ELEC)=-24172.837 | | E(HARM)=0.000 E(CDIH)=3.482 E(NOE )=5.864 E(SANI)=57.010 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15701.562 E(kin)=3072.049 temperature=178.524 | | Etotal =-18773.611 grad(E)=27.369 E(BOND)=1331.343 E(ANGL)=929.052 | | E(DIHE)=2022.819 E(IMPR)=234.569 E(VDW )=830.132 E(ELEC)=-24188.864 | | E(HARM)=0.000 E(CDIH)=4.543 E(NOE )=4.641 E(SANI)=58.154 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15710.828 E(kin)=3014.784 temperature=175.196 | | Etotal =-18725.612 grad(E)=28.300 E(BOND)=1276.915 E(ANGL)=1042.981 | | E(DIHE)=2023.233 E(IMPR)=217.705 E(VDW )=853.956 E(ELEC)=-24210.696 | | E(HARM)=0.000 E(CDIH)=2.292 E(NOE )=8.667 E(SANI)=59.336 | ------------------------------------------------------------------------------- NBONDS: found 775264 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15735.451 E(kin)=3027.707 temperature=175.947 | | Etotal =-18763.158 grad(E)=27.710 E(BOND)=1345.954 E(ANGL)=961.626 | | E(DIHE)=2022.512 E(IMPR)=217.994 E(VDW )=880.953 E(ELEC)=-24264.295 | | E(HARM)=0.000 E(CDIH)=3.309 E(NOE )=8.873 E(SANI)=59.916 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15752.804 E(kin)=3070.701 temperature=178.445 | | Etotal =-18823.504 grad(E)=27.700 E(BOND)=1249.099 E(ANGL)=980.041 | | E(DIHE)=2024.010 E(IMPR)=239.115 E(VDW )=859.683 E(ELEC)=-24245.289 | | E(HARM)=0.000 E(CDIH)=3.647 E(NOE )=8.184 E(SANI)=58.005 | ------------------------------------------------------------------------------- NBONDS: found 775778 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15801.269 E(kin)=2972.852 temperature=172.759 | | Etotal =-18774.121 grad(E)=28.394 E(BOND)=1341.948 E(ANGL)=1057.732 | | E(DIHE)=2017.864 E(IMPR)=222.939 E(VDW )=824.117 E(ELEC)=-24308.297 | | E(HARM)=0.000 E(CDIH)=3.175 E(NOE )=8.698 E(SANI)=57.703 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15853.521 E(kin)=3056.625 temperature=177.627 | | Etotal =-18910.146 grad(E)=27.842 E(BOND)=1242.954 E(ANGL)=1032.165 | | E(DIHE)=2020.526 E(IMPR)=231.479 E(VDW )=788.411 E(ELEC)=-24291.903 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=6.649 E(SANI)=57.058 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.01501 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.00022 -0.02025 0.00925 ang. mom. [amu A/ps] : 334267.17766 -53423.19976 -15891.14096 kin. ener. [Kcal/mol] : 0.34193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-16371.309 E(kin)=2529.617 temperature=147.002 | | Etotal =-18900.927 grad(E)=27.847 E(BOND)=1242.954 E(ANGL)=1032.165 | | E(DIHE)=2020.526 E(IMPR)=231.479 E(VDW )=788.411 E(ELEC)=-24291.903 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=6.649 E(SANI)=66.278 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16461.222 E(kin)=2609.971 temperature=151.671 | | Etotal =-19071.193 grad(E)=26.049 E(BOND)=1270.982 E(ANGL)=903.640 | | E(DIHE)=2026.876 E(IMPR)=194.203 E(VDW )=796.964 E(ELEC)=-24339.832 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=7.994 E(SANI)=63.799 | ------------------------------------------------------------------------------- NBONDS: found 775908 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16531.641 E(kin)=2638.843 temperature=153.349 | | Etotal =-19170.484 grad(E)=25.920 E(BOND)=1147.930 E(ANGL)=899.784 | | E(DIHE)=2025.815 E(IMPR)=209.482 E(VDW )=813.795 E(ELEC)=-24340.473 | | E(HARM)=0.000 E(CDIH)=4.648 E(NOE )=8.151 E(SANI)=60.383 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16584.994 E(kin)=2657.274 temperature=154.420 | | Etotal =-19242.268 grad(E)=25.382 E(BOND)=1233.053 E(ANGL)=837.054 | | E(DIHE)=2024.522 E(IMPR)=195.391 E(VDW )=831.068 E(ELEC)=-24440.874 | | E(HARM)=0.000 E(CDIH)=4.274 E(NOE )=8.950 E(SANI)=64.295 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16645.757 E(kin)=2648.971 temperature=153.938 | | Etotal =-19294.728 grad(E)=25.499 E(BOND)=1142.699 E(ANGL)=889.688 | | E(DIHE)=2021.857 E(IMPR)=196.678 E(VDW )=831.136 E(ELEC)=-24445.994 | | E(HARM)=0.000 E(CDIH)=2.911 E(NOE )=7.235 E(SANI)=59.063 | ------------------------------------------------------------------------------- NBONDS: found 776321 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16692.675 E(kin)=2637.027 temperature=153.244 | | Etotal =-19329.702 grad(E)=25.067 E(BOND)=1190.029 E(ANGL)=860.409 | | E(DIHE)=2018.367 E(IMPR)=205.111 E(VDW )=830.713 E(ELEC)=-24503.471 | | E(HARM)=0.000 E(CDIH)=2.853 E(NOE )=6.972 E(SANI)=59.315 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16725.561 E(kin)=2645.901 temperature=153.759 | | Etotal =-19371.462 grad(E)=24.869 E(BOND)=1134.034 E(ANGL)=864.854 | | E(DIHE)=2022.433 E(IMPR)=206.181 E(VDW )=827.785 E(ELEC)=-24494.542 | | E(HARM)=0.000 E(CDIH)=2.367 E(NOE )=8.876 E(SANI)=56.550 | ------------------------------------------------------------------------------- NBONDS: found 777041 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16757.323 E(kin)=2570.931 temperature=149.403 | | Etotal =-19328.254 grad(E)=25.741 E(BOND)=1219.319 E(ANGL)=873.700 | | E(DIHE)=2024.693 E(IMPR)=202.975 E(VDW )=878.246 E(ELEC)=-24599.620 | | E(HARM)=0.000 E(CDIH)=2.338 E(NOE )=9.174 E(SANI)=60.922 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16787.277 E(kin)=2609.943 temperature=151.670 | | Etotal =-19397.219 grad(E)=25.378 E(BOND)=1163.326 E(ANGL)=887.881 | | E(DIHE)=2023.651 E(IMPR)=203.424 E(VDW )=887.704 E(ELEC)=-24637.559 | | E(HARM)=0.000 E(CDIH)=2.959 E(NOE )=8.190 E(SANI)=63.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 1.01113 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.00606 -0.02183 -0.02904 ang. mom. [amu A/ps] : 66904.22102 -12570.91749 -65855.66315 kin. ener. [Kcal/mol] : 0.93566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-17250.559 E(kin)=2136.447 temperature=124.154 | | Etotal =-19387.006 grad(E)=25.381 E(BOND)=1163.326 E(ANGL)=887.881 | | E(DIHE)=2023.651 E(IMPR)=203.424 E(VDW )=887.704 E(ELEC)=-24637.559 | | E(HARM)=0.000 E(CDIH)=2.959 E(NOE )=8.190 E(SANI)=73.419 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17350.909 E(kin)=2223.823 temperature=129.231 | | Etotal =-19574.732 grad(E)=23.896 E(BOND)=1133.134 E(ANGL)=766.297 | | E(DIHE)=2019.585 E(IMPR)=194.896 E(VDW )=867.965 E(ELEC)=-24637.523 | | E(HARM)=0.000 E(CDIH)=3.039 E(NOE )=8.047 E(SANI)=69.827 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17446.369 E(kin)=2215.562 temperature=128.751 | | Etotal =-19661.931 grad(E)=23.439 E(BOND)=1091.370 E(ANGL)=765.508 | | E(DIHE)=2015.328 E(IMPR)=195.903 E(VDW )=847.312 E(ELEC)=-24652.181 | | E(HARM)=0.000 E(CDIH)=2.842 E(NOE )=7.562 E(SANI)=64.425 | ------------------------------------------------------------------------------- NBONDS: found 777272 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17514.016 E(kin)=2235.699 temperature=129.921 | | Etotal =-19749.715 grad(E)=23.128 E(BOND)=1048.324 E(ANGL)=774.756 | | E(DIHE)=2002.995 E(IMPR)=180.299 E(VDW )=835.901 E(ELEC)=-24667.006 | | E(HARM)=0.000 E(CDIH)=3.047 E(NOE )=8.137 E(SANI)=63.831 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17574.896 E(kin)=2188.691 temperature=127.190 | | Etotal =-19763.586 grad(E)=23.407 E(BOND)=1084.099 E(ANGL)=792.270 | | E(DIHE)=2006.237 E(IMPR)=174.465 E(VDW )=793.730 E(ELEC)=-24689.192 | | E(HARM)=0.000 E(CDIH)=4.595 E(NOE )=6.029 E(SANI)=64.181 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17625.057 E(kin)=2199.030 temperature=127.791 | | Etotal =-19824.087 grad(E)=22.723 E(BOND)=1075.489 E(ANGL)=722.251 | | E(DIHE)=2005.182 E(IMPR)=175.995 E(VDW )=781.531 E(ELEC)=-24658.941 | | E(HARM)=0.000 E(CDIH)=2.979 E(NOE )=5.798 E(SANI)=65.629 | ------------------------------------------------------------------------------- NBONDS: found 777401 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17644.315 E(kin)=2189.416 temperature=127.232 | | Etotal =-19833.731 grad(E)=22.583 E(BOND)=1060.526 E(ANGL)=742.173 | | E(DIHE)=2006.672 E(IMPR)=182.251 E(VDW )=809.595 E(ELEC)=-24709.655 | | E(HARM)=0.000 E(CDIH)=2.367 E(NOE )=5.744 E(SANI)=66.594 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17666.948 E(kin)=2143.097 temperature=124.540 | | Etotal =-19810.045 grad(E)=23.026 E(BOND)=1040.530 E(ANGL)=776.591 | | E(DIHE)=2008.685 E(IMPR)=172.774 E(VDW )=873.059 E(ELEC)=-24755.375 | | E(HARM)=0.000 E(CDIH)=3.950 E(NOE )=5.915 E(SANI)=63.826 | ------------------------------------------------------------------------------- NBONDS: found 778317 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17691.782 E(kin)=2122.532 temperature=123.345 | | Etotal =-19814.314 grad(E)=23.553 E(BOND)=1117.840 E(ANGL)=786.290 | | E(DIHE)=2007.783 E(IMPR)=187.068 E(VDW )=896.091 E(ELEC)=-24879.466 | | E(HARM)=0.000 E(CDIH)=2.625 E(NOE )=4.800 E(SANI)=62.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.986761 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.00152 -0.00563 -0.00999 ang. mom. [amu A/ps] : 49634.68543 -86820.54351 64707.84234 kin. ener. [Kcal/mol] : 0.09232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-18097.368 E(kin)=1706.823 temperature=99.187 | | Etotal =-19804.190 grad(E)=23.556 E(BOND)=1117.840 E(ANGL)=786.290 | | E(DIHE)=2007.783 E(IMPR)=187.068 E(VDW )=896.091 E(ELEC)=-24879.466 | | E(HARM)=0.000 E(CDIH)=2.625 E(NOE )=4.800 E(SANI)=72.778 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18217.997 E(kin)=1811.625 temperature=105.278 | | Etotal =-20029.622 grad(E)=21.897 E(BOND)=975.806 E(ANGL)=692.292 | | E(DIHE)=2011.642 E(IMPR)=165.393 E(VDW )=851.928 E(ELEC)=-24812.074 | | E(HARM)=0.000 E(CDIH)=3.709 E(NOE )=5.830 E(SANI)=75.851 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18331.615 E(kin)=1797.197 temperature=104.439 | | Etotal =-20128.812 grad(E)=21.396 E(BOND)=1019.372 E(ANGL)=670.659 | | E(DIHE)=2006.662 E(IMPR)=169.133 E(VDW )=809.456 E(ELEC)=-24886.399 | | E(HARM)=0.000 E(CDIH)=2.704 E(NOE )=5.559 E(SANI)=74.042 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18418.380 E(kin)=1824.209 temperature=106.009 | | Etotal =-20242.589 grad(E)=20.893 E(BOND)=992.969 E(ANGL)=626.578 | | E(DIHE)=2002.446 E(IMPR)=161.044 E(VDW )=811.204 E(ELEC)=-24912.427 | | E(HARM)=0.000 E(CDIH)=2.947 E(NOE )=3.485 E(SANI)=69.165 | ------------------------------------------------------------------------------- NBONDS: found 779001 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18499.444 E(kin)=1789.122 temperature=103.970 | | Etotal =-20288.565 grad(E)=20.990 E(BOND)=982.836 E(ANGL)=662.677 | | E(DIHE)=2001.081 E(IMPR)=158.720 E(VDW )=830.965 E(ELEC)=-25001.440 | | E(HARM)=0.000 E(CDIH)=3.691 E(NOE )=4.037 E(SANI)=68.868 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18559.727 E(kin)=1776.196 temperature=103.219 | | Etotal =-20335.922 grad(E)=20.560 E(BOND)=940.558 E(ANGL)=628.938 | | E(DIHE)=1992.916 E(IMPR)=164.263 E(VDW )=877.348 E(ELEC)=-25016.798 | | E(HARM)=0.000 E(CDIH)=3.416 E(NOE )=5.461 E(SANI)=67.975 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18589.492 E(kin)=1764.164 temperature=102.520 | | Etotal =-20353.656 grad(E)=20.269 E(BOND)=958.462 E(ANGL)=623.811 | | E(DIHE)=1996.957 E(IMPR)=163.267 E(VDW )=907.069 E(ELEC)=-25078.244 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=4.669 E(SANI)=67.206 | ------------------------------------------------------------------------------- NBONDS: found 780310 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18616.199 E(kin)=1748.003 temperature=101.580 | | Etotal =-20364.202 grad(E)=20.308 E(BOND)=988.652 E(ANGL)=626.478 | | E(DIHE)=2003.193 E(IMPR)=160.834 E(VDW )=946.598 E(ELEC)=-25169.388 | | E(HARM)=0.000 E(CDIH)=2.659 E(NOE )=4.938 E(SANI)=71.834 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18636.374 E(kin)=1691.287 temperature=98.284 | | Etotal =-20327.661 grad(E)=21.160 E(BOND)=995.646 E(ANGL)=663.081 | | E(DIHE)=2007.403 E(IMPR)=164.077 E(VDW )=994.640 E(ELEC)=-25233.360 | | E(HARM)=0.000 E(CDIH)=3.590 E(NOE )=6.642 E(SANI)=70.620 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.982845 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : 0.00056 0.01885 0.00657 ang. mom. [amu A/ps] :-137164.81681 6640.32058 21295.81413 kin. ener. [Kcal/mol] : 0.27507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-19031.805 E(kin)=1284.445 temperature=74.642 | | Etotal =-20316.250 grad(E)=21.162 E(BOND)=995.646 E(ANGL)=663.081 | | E(DIHE)=2007.403 E(IMPR)=164.077 E(VDW )=994.640 E(ELEC)=-25233.360 | | E(HARM)=0.000 E(CDIH)=3.590 E(NOE )=6.642 E(SANI)=82.031 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19147.508 E(kin)=1422.706 temperature=82.677 | | Etotal =-20570.215 grad(E)=18.606 E(BOND)=901.064 E(ANGL)=558.223 | | E(DIHE)=2001.784 E(IMPR)=157.814 E(VDW )=987.738 E(ELEC)=-25265.174 | | E(HARM)=0.000 E(CDIH)=3.692 E(NOE )=4.752 E(SANI)=79.892 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19255.508 E(kin)=1363.383 temperature=79.229 | | Etotal =-20618.892 grad(E)=18.986 E(BOND)=912.130 E(ANGL)=562.708 | | E(DIHE)=1995.420 E(IMPR)=157.028 E(VDW )=973.293 E(ELEC)=-25299.686 | | E(HARM)=0.000 E(CDIH)=3.320 E(NOE )=4.062 E(SANI)=72.834 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19347.250 E(kin)=1380.669 temperature=80.234 | | Etotal =-20727.919 grad(E)=18.300 E(BOND)=875.649 E(ANGL)=533.458 | | E(DIHE)=1993.605 E(IMPR)=152.886 E(VDW )=977.476 E(ELEC)=-25342.524 | | E(HARM)=0.000 E(CDIH)=3.218 E(NOE )=4.003 E(SANI)=74.310 | ------------------------------------------------------------------------------- NBONDS: found 782034 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19412.699 E(kin)=1344.821 temperature=78.151 | | Etotal =-20757.520 grad(E)=18.126 E(BOND)=869.247 E(ANGL)=526.231 | | E(DIHE)=1993.627 E(IMPR)=147.301 E(VDW )=976.491 E(ELEC)=-25349.227 | | E(HARM)=0.000 E(CDIH)=2.489 E(NOE )=4.349 E(SANI)=71.972 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19459.459 E(kin)=1328.535 temperature=77.204 | | Etotal =-20787.994 grad(E)=17.953 E(BOND)=869.659 E(ANGL)=526.136 | | E(DIHE)=1992.350 E(IMPR)=144.936 E(VDW )=978.873 E(ELEC)=-25381.259 | | E(HARM)=0.000 E(CDIH)=2.764 E(NOE )=4.749 E(SANI)=73.798 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19490.007 E(kin)=1312.238 temperature=76.257 | | Etotal =-20802.245 grad(E)=17.873 E(BOND)=873.982 E(ANGL)=524.640 | | E(DIHE)=1992.333 E(IMPR)=144.559 E(VDW )=984.930 E(ELEC)=-25405.336 | | E(HARM)=0.000 E(CDIH)=3.323 E(NOE )=5.177 E(SANI)=74.148 | ------------------------------------------------------------------------------- NBONDS: found 783381 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19512.230 E(kin)=1314.852 temperature=76.409 | | Etotal =-20827.082 grad(E)=17.808 E(BOND)=867.028 E(ANGL)=529.603 | | E(DIHE)=1993.632 E(IMPR)=140.019 E(VDW )=1002.052 E(ELEC)=-25441.791 | | E(HARM)=0.000 E(CDIH)=4.676 E(NOE )=5.506 E(SANI)=72.192 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19535.733 E(kin)=1264.413 temperature=73.478 | | Etotal =-20800.146 grad(E)=18.508 E(BOND)=880.871 E(ANGL)=563.268 | | E(DIHE)=1991.866 E(IMPR)=146.887 E(VDW )=1033.519 E(ELEC)=-25496.483 | | E(HARM)=0.000 E(CDIH)=3.825 E(NOE )=3.894 E(SANI)=72.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.979705 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.01144 0.00060 0.00856 ang. mom. [amu A/ps] : 129554.63442 -14210.48776 -5187.25482 kin. ener. [Kcal/mol] : 0.14111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-19910.489 E(kin)=877.990 temperature=51.022 | | Etotal =-20788.479 grad(E)=18.512 E(BOND)=880.871 E(ANGL)=563.268 | | E(DIHE)=1991.866 E(IMPR)=146.887 E(VDW )=1033.519 E(ELEC)=-25496.483 | | E(HARM)=0.000 E(CDIH)=3.825 E(NOE )=3.894 E(SANI)=83.874 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20044.782 E(kin)=983.537 temperature=57.156 | | Etotal =-21028.318 grad(E)=15.981 E(BOND)=784.931 E(ANGL)=479.174 | | E(DIHE)=1989.471 E(IMPR)=130.497 E(VDW )=1006.526 E(ELEC)=-25508.909 | | E(HARM)=0.000 E(CDIH)=5.158 E(NOE )=5.014 E(SANI)=79.819 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20160.203 E(kin)=951.682 temperature=55.304 | | Etotal =-21111.886 grad(E)=15.490 E(BOND)=807.604 E(ANGL)=446.868 | | E(DIHE)=1988.308 E(IMPR)=134.846 E(VDW )=986.209 E(ELEC)=-25562.193 | | E(HARM)=0.000 E(CDIH)=3.408 E(NOE )=4.434 E(SANI)=78.629 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20253.632 E(kin)=944.795 temperature=54.904 | | Etotal =-21198.427 grad(E)=15.235 E(BOND)=768.087 E(ANGL)=430.814 | | E(DIHE)=1985.893 E(IMPR)=133.701 E(VDW )=993.852 E(ELEC)=-25596.436 | | E(HARM)=0.000 E(CDIH)=3.382 E(NOE )=4.504 E(SANI)=77.775 | ------------------------------------------------------------------------------- NBONDS: found 784239 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20328.268 E(kin)=919.516 temperature=53.435 | | Etotal =-21247.784 grad(E)=14.912 E(BOND)=770.766 E(ANGL)=419.978 | | E(DIHE)=1984.987 E(IMPR)=135.728 E(VDW )=1010.075 E(ELEC)=-25652.399 | | E(HARM)=0.000 E(CDIH)=2.897 E(NOE )=3.730 E(SANI)=76.454 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20375.926 E(kin)=906.325 temperature=52.669 | | Etotal =-21282.251 grad(E)=14.664 E(BOND)=740.294 E(ANGL)=428.847 | | E(DIHE)=1988.506 E(IMPR)=128.548 E(VDW )=1035.538 E(ELEC)=-25686.365 | | E(HARM)=0.000 E(CDIH)=1.979 E(NOE )=3.414 E(SANI)=76.989 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20405.928 E(kin)=877.645 temperature=51.002 | | Etotal =-21283.573 grad(E)=14.666 E(BOND)=775.863 E(ANGL)=413.911 | | E(DIHE)=1989.352 E(IMPR)=125.887 E(VDW )=1051.397 E(ELEC)=-25722.783 | | E(HARM)=0.000 E(CDIH)=2.279 E(NOE )=3.964 E(SANI)=76.557 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20429.247 E(kin)=894.523 temperature=51.983 | | Etotal =-21323.770 grad(E)=14.109 E(BOND)=743.926 E(ANGL)=404.734 | | E(DIHE)=1990.954 E(IMPR)=131.540 E(VDW )=1065.700 E(ELEC)=-25746.267 | | E(HARM)=0.000 E(CDIH)=2.242 E(NOE )=3.956 E(SANI)=79.444 | ------------------------------------------------------------------------------- NBONDS: found 785629 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20442.412 E(kin)=828.349 temperature=48.137 | | Etotal =-21270.762 grad(E)=15.352 E(BOND)=781.938 E(ANGL)=440.405 | | E(DIHE)=1992.972 E(IMPR)=128.759 E(VDW )=1079.278 E(ELEC)=-25781.528 | | E(HARM)=0.000 E(CDIH)=2.535 E(NOE )=4.234 E(SANI)=80.645 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.962745 (real) CNSsolve> if ($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 5773 SELRPN: 2282 atoms have been selected out of 5773 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5773 SELRPN: 0 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 SELRPN: 134 atoms have been selected out of 5773 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 velocity [A/ps] : -0.00226 -0.00019 0.00079 ang. mom. [amu A/ps] : -68391.64208 -33805.50696 -7097.19082 kin. ener. [Kcal/mol] : 0.00397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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)=-20823.733 E(kin)=433.997 temperature=25.221 | | Etotal =-21257.731 grad(E)=15.360 E(BOND)=781.938 E(ANGL)=440.405 | | E(DIHE)=1992.972 E(IMPR)=128.759 E(VDW )=1079.278 E(ELEC)=-25781.528 | | E(HARM)=0.000 E(CDIH)=2.535 E(NOE )=4.234 E(SANI)=93.676 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20947.812 E(kin)=560.110 temperature=32.549 | | Etotal =-21507.922 grad(E)=11.784 E(BOND)=684.791 E(ANGL)=349.656 | | E(DIHE)=1989.957 E(IMPR)=118.739 E(VDW )=1071.373 E(ELEC)=-25816.728 | | E(HARM)=0.000 E(CDIH)=2.452 E(NOE )=3.938 E(SANI)=87.899 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21060.934 E(kin)=508.752 temperature=29.565 | | Etotal =-21569.686 grad(E)=11.889 E(BOND)=709.307 E(ANGL)=343.989 | | E(DIHE)=1987.850 E(IMPR)=115.840 E(VDW )=1070.020 E(ELEC)=-25885.931 | | E(HARM)=0.000 E(CDIH)=2.441 E(NOE )=4.133 E(SANI)=82.666 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21154.656 E(kin)=513.530 temperature=29.842 | | Etotal =-21668.186 grad(E)=11.256 E(BOND)=660.925 E(ANGL)=330.137 | | E(DIHE)=1982.949 E(IMPR)=111.360 E(VDW )=1084.020 E(ELEC)=-25924.758 | | E(HARM)=0.000 E(CDIH)=2.382 E(NOE )=4.468 E(SANI)=80.331 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21224.920 E(kin)=484.988 temperature=28.184 | | Etotal =-21709.908 grad(E)=10.784 E(BOND)=681.944 E(ANGL)=318.092 | | E(DIHE)=1978.835 E(IMPR)=109.282 E(VDW )=1089.341 E(ELEC)=-25975.601 | | E(HARM)=0.000 E(CDIH)=3.311 E(NOE )=3.777 E(SANI)=81.112 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21271.568 E(kin)=472.183 temperature=27.440 | | Etotal =-21743.751 grad(E)=10.618 E(BOND)=651.598 E(ANGL)=315.377 | | E(DIHE)=1978.565 E(IMPR)=109.326 E(VDW )=1087.871 E(ELEC)=-25975.054 | | E(HARM)=0.000 E(CDIH)=3.223 E(NOE )=4.419 E(SANI)=80.923 | ------------------------------------------------------------------------------- NBONDS: found 786819 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21301.612 E(kin)=446.790 temperature=25.964 | | Etotal =-21748.402 grad(E)=10.442 E(BOND)=671.825 E(ANGL)=315.214 | | E(DIHE)=1980.012 E(IMPR)=109.781 E(VDW )=1095.476 E(ELEC)=-26007.565 | | E(HARM)=0.000 E(CDIH)=2.789 E(NOE )=3.643 E(SANI)=80.423 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21321.185 E(kin)=454.977 temperature=26.440 | | Etotal =-21776.162 grad(E)=10.056 E(BOND)=640.402 E(ANGL)=307.038 | | E(DIHE)=1980.476 E(IMPR)=108.814 E(VDW )=1113.325 E(ELEC)=-26016.436 | | E(HARM)=0.000 E(CDIH)=3.292 E(NOE )=3.939 E(SANI)=82.988 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21334.245 E(kin)=414.481 temperature=24.086 | | Etotal =-21748.726 grad(E)=11.113 E(BOND)=669.501 E(ANGL)=332.782 | | E(DIHE)=1978.859 E(IMPR)=111.647 E(VDW )=1141.128 E(ELEC)=-26072.197 | | E(HARM)=0.000 E(CDIH)=2.667 E(NOE )=3.366 E(SANI)=83.521 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.76653 -2.78223 -0.43829 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 $CRITICAL set to 0.963457 (real) CNSsolve> if ($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 5773 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17295 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.726 grad(E)=11.113 E(BOND)=669.501 E(ANGL)=332.782 | | E(DIHE)=1978.859 E(IMPR)=111.647 E(VDW )=1141.128 E(ELEC)=-26072.197 | | E(HARM)=0.000 E(CDIH)=2.667 E(NOE )=3.366 E(SANI)=83.521 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.610 grad(E)=10.661 E(BOND)=665.484 E(ANGL)=327.102 | | E(DIHE)=1978.896 E(IMPR)=110.716 E(VDW )=1141.016 E(ELEC)=-26072.357 | | E(HARM)=0.000 E(CDIH)=2.669 E(NOE )=3.365 E(SANI)=83.499 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-21836.813 grad(E)=7.754 E(BOND)=635.743 E(ANGL)=286.359 | | E(DIHE)=1979.277 E(IMPR)=106.161 E(VDW )=1140.075 E(ELEC)=-26073.802 | | E(HARM)=0.000 E(CDIH)=2.702 E(NOE )=3.353 E(SANI)=83.319 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.674 grad(E)=10.152 E(BOND)=612.359 E(ANGL)=260.095 | | E(DIHE)=1980.045 E(IMPR)=112.837 E(VDW )=1138.840 E(ELEC)=-26076.072 | | E(HARM)=0.000 E(CDIH)=2.780 E(NOE )=3.337 E(SANI)=83.104 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21566.463 grad(E)=49.939 E(BOND)=600.745 E(ANGL)=273.010 | | E(DIHE)=1979.388 E(IMPR)=435.118 E(VDW )=1136.624 E(ELEC)=-26079.980 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=3.311 E(SANI)=82.376 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21905.615 grad(E)=6.726 E(BOND)=605.220 E(ANGL)=255.877 | | E(DIHE)=1979.887 E(IMPR)=102.898 E(VDW )=1138.298 E(ELEC)=-26076.874 | | E(HARM)=0.000 E(CDIH)=2.810 E(NOE )=3.330 E(SANI)=82.940 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-21923.090 grad(E)=5.225 E(BOND)=597.674 E(ANGL)=250.424 | | E(DIHE)=1979.828 E(IMPR)=99.728 E(VDW )=1137.812 E(ELEC)=-26077.468 | | E(HARM)=0.000 E(CDIH)=2.819 E(NOE )=3.327 E(SANI)=82.767 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.131 grad(E)=6.146 E(BOND)=582.550 E(ANGL)=242.230 | | E(DIHE)=1979.686 E(IMPR)=105.532 E(VDW )=1136.559 E(ELEC)=-26079.154 | | E(HARM)=0.000 E(CDIH)=2.851 E(NOE )=3.320 E(SANI)=82.296 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21971.663 grad(E)=4.492 E(BOND)=570.012 E(ANGL)=238.724 | | E(DIHE)=1979.319 E(IMPR)=98.076 E(VDW )=1134.680 E(ELEC)=-26080.428 | | E(HARM)=0.000 E(CDIH)=2.824 E(NOE )=3.331 E(SANI)=81.800 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21972.225 grad(E)=3.866 E(BOND)=570.602 E(ANGL)=238.246 | | E(DIHE)=1979.361 E(IMPR)=96.927 E(VDW )=1134.894 E(ELEC)=-26080.270 | | E(HARM)=0.000 E(CDIH)=2.827 E(NOE )=3.329 E(SANI)=81.859 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21988.662 grad(E)=2.974 E(BOND)=563.562 E(ANGL)=230.667 | | E(DIHE)=1979.263 E(IMPR)=95.864 E(VDW )=1133.972 E(ELEC)=-26079.994 | | E(HARM)=0.000 E(CDIH)=2.748 E(NOE )=3.353 E(SANI)=81.903 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21993.799 grad(E)=4.462 E(BOND)=560.488 E(ANGL)=227.324 | | E(DIHE)=1979.196 E(IMPR)=97.749 E(VDW )=1133.171 E(ELEC)=-26079.735 | | E(HARM)=0.000 E(CDIH)=2.676 E(NOE )=3.379 E(SANI)=81.954 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21947.471 grad(E)=19.855 E(BOND)=560.396 E(ANGL)=225.653 | | E(DIHE)=1979.148 E(IMPR)=147.295 E(VDW )=1130.927 E(ELEC)=-26078.956 | | E(HARM)=0.000 E(CDIH)=2.571 E(NOE )=3.458 E(SANI)=82.036 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21999.000 grad(E)=3.435 E(BOND)=559.173 E(ANGL)=225.546 | | E(DIHE)=1979.179 E(IMPR)=96.041 E(VDW )=1132.592 E(ELEC)=-26079.546 | | E(HARM)=0.000 E(CDIH)=2.650 E(NOE )=3.397 E(SANI)=81.970 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22003.844 grad(E)=2.357 E(BOND)=557.722 E(ANGL)=223.685 | | E(DIHE)=1979.172 E(IMPR)=94.897 E(VDW )=1132.072 E(ELEC)=-26079.399 | | E(HARM)=0.000 E(CDIH)=2.642 E(NOE )=3.410 E(SANI)=81.954 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22006.310 grad(E)=2.926 E(BOND)=556.350 E(ANGL)=222.027 | | E(DIHE)=1979.171 E(IMPR)=95.969 E(VDW )=1131.375 E(ELEC)=-26079.196 | | E(HARM)=0.000 E(CDIH)=2.631 E(NOE )=3.430 E(SANI)=81.934 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22012.522 grad(E)=2.193 E(BOND)=554.410 E(ANGL)=220.821 | | E(DIHE)=1979.236 E(IMPR)=94.230 E(VDW )=1130.236 E(ELEC)=-26079.377 | | E(HARM)=0.000 E(CDIH)=2.619 E(NOE )=3.458 E(SANI)=81.845 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22012.726 grad(E)=2.578 E(BOND)=554.204 E(ANGL)=220.885 | | E(DIHE)=1979.252 E(IMPR)=94.445 E(VDW )=1129.997 E(ELEC)=-26079.417 | | E(HARM)=0.000 E(CDIH)=2.617 E(NOE )=3.464 E(SANI)=81.827 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22013.711 grad(E)=5.953 E(BOND)=553.037 E(ANGL)=220.221 | | E(DIHE)=1979.164 E(IMPR)=98.073 E(VDW )=1128.584 E(ELEC)=-26080.590 | | E(HARM)=0.000 E(CDIH)=2.592 E(NOE )=3.493 E(SANI)=81.715 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22015.478 grad(E)=3.122 E(BOND)=553.385 E(ANGL)=220.296 | | E(DIHE)=1979.201 E(IMPR)=94.658 E(VDW )=1129.204 E(ELEC)=-26080.068 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=3.480 E(SANI)=81.764 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.233 grad(E)=2.377 E(BOND)=552.214 E(ANGL)=219.454 | | E(DIHE)=1979.168 E(IMPR)=93.775 E(VDW )=1128.337 E(ELEC)=-26080.954 | | E(HARM)=0.000 E(CDIH)=2.574 E(NOE )=3.495 E(SANI)=81.703 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22025.584 grad(E)=2.416 E(BOND)=551.378 E(ANGL)=219.589 | | E(DIHE)=1979.106 E(IMPR)=93.908 E(VDW )=1126.151 E(ELEC)=-26083.308 | | E(HARM)=0.000 E(CDIH)=2.502 E(NOE )=3.539 E(SANI)=81.553 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22033.756 grad(E)=2.203 E(BOND)=550.872 E(ANGL)=217.947 | | E(DIHE)=1978.915 E(IMPR)=93.235 E(VDW )=1124.280 E(ELEC)=-26086.470 | | E(HARM)=0.000 E(CDIH)=2.463 E(NOE )=3.571 E(SANI)=81.431 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22035.002 grad(E)=3.149 E(BOND)=551.538 E(ANGL)=218.112 | | E(DIHE)=1978.825 E(IMPR)=94.110 E(VDW )=1123.283 E(ELEC)=-26088.269 | | E(HARM)=0.000 E(CDIH)=2.442 E(NOE )=3.591 E(SANI)=81.368 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22016.842 grad(E)=13.062 E(BOND)=554.737 E(ANGL)=219.903 | | E(DIHE)=1978.826 E(IMPR)=116.415 E(VDW )=1120.497 E(ELEC)=-26094.364 | | E(HARM)=0.000 E(CDIH)=2.395 E(NOE )=3.633 E(SANI)=81.115 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22037.397 grad(E)=2.407 E(BOND)=551.952 E(ANGL)=218.095 | | E(DIHE)=1978.821 E(IMPR)=93.694 E(VDW )=1122.534 E(ELEC)=-26089.825 | | E(HARM)=0.000 E(CDIH)=2.429 E(NOE )=3.601 E(SANI)=81.301 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22039.930 grad(E)=2.053 E(BOND)=551.840 E(ANGL)=217.643 | | E(DIHE)=1978.870 E(IMPR)=93.237 E(VDW )=1122.052 E(ELEC)=-26090.837 | | E(HARM)=0.000 E(CDIH)=2.424 E(NOE )=3.603 E(SANI)=81.238 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-22045.499 grad(E)=2.581 E(BOND)=552.962 E(ANGL)=217.701 | | E(DIHE)=1979.133 E(IMPR)=93.600 E(VDW )=1119.868 E(ELEC)=-26095.723 | | E(HARM)=0.000 E(CDIH)=2.399 E(NOE )=3.615 E(SANI)=80.947 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22052.879 grad(E)=3.724 E(BOND)=553.761 E(ANGL)=216.985 | | E(DIHE)=1978.972 E(IMPR)=95.186 E(VDW )=1117.493 E(ELEC)=-26101.928 | | E(HARM)=0.000 E(CDIH)=2.356 E(NOE )=3.619 E(SANI)=80.678 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22052.937 grad(E)=3.418 E(BOND)=553.606 E(ANGL)=216.928 | | E(DIHE)=1978.984 E(IMPR)=94.623 E(VDW )=1117.670 E(ELEC)=-26101.425 | | E(HARM)=0.000 E(CDIH)=2.359 E(NOE )=3.619 E(SANI)=80.699 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22059.728 grad(E)=4.686 E(BOND)=554.290 E(ANGL)=216.508 | | E(DIHE)=1978.783 E(IMPR)=95.579 E(VDW )=1115.814 E(ELEC)=-26107.162 | | E(HARM)=0.000 E(CDIH)=2.307 E(NOE )=3.622 E(SANI)=80.532 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22059.780 grad(E)=4.305 E(BOND)=554.156 E(ANGL)=216.425 | | E(DIHE)=1978.798 E(IMPR)=95.121 E(VDW )=1115.949 E(ELEC)=-26106.705 | | E(HARM)=0.000 E(CDIH)=2.311 E(NOE )=3.622 E(SANI)=80.545 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22066.875 grad(E)=2.573 E(BOND)=555.409 E(ANGL)=217.101 | | E(DIHE)=1978.580 E(IMPR)=93.530 E(VDW )=1114.409 E(ELEC)=-26112.231 | | E(HARM)=0.000 E(CDIH)=2.280 E(NOE )=3.629 E(SANI)=80.417 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22066.885 grad(E)=2.664 E(BOND)=555.492 E(ANGL)=217.170 | | E(DIHE)=1978.572 E(IMPR)=93.643 E(VDW )=1114.357 E(ELEC)=-26112.440 | | E(HARM)=0.000 E(CDIH)=2.279 E(NOE )=3.629 E(SANI)=80.412 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22071.487 grad(E)=2.187 E(BOND)=555.118 E(ANGL)=216.347 | | E(DIHE)=1978.615 E(IMPR)=93.044 E(VDW )=1113.710 E(ELEC)=-26114.590 | | E(HARM)=0.000 E(CDIH)=2.272 E(NOE )=3.632 E(SANI)=80.364 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22076.196 grad(E)=3.692 E(BOND)=555.902 E(ANGL)=216.122 | | E(DIHE)=1978.731 E(IMPR)=94.399 E(VDW )=1112.347 E(ELEC)=-26119.852 | | E(HARM)=0.000 E(CDIH)=2.260 E(NOE )=3.640 E(SANI)=80.255 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22070.927 grad(E)=8.969 E(BOND)=559.365 E(ANGL)=217.785 | | E(DIHE)=1978.896 E(IMPR)=103.126 E(VDW )=1110.896 E(ELEC)=-26126.971 | | E(HARM)=0.000 E(CDIH)=2.235 E(NOE )=3.653 E(SANI)=80.089 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22079.822 grad(E)=2.706 E(BOND)=556.706 E(ANGL)=216.248 | | E(DIHE)=1978.792 E(IMPR)=93.283 E(VDW )=1111.703 E(ELEC)=-26122.635 | | E(HARM)=0.000 E(CDIH)=2.249 E(NOE )=3.644 E(SANI)=80.187 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.955 grad(E)=1.937 E(BOND)=556.818 E(ANGL)=215.603 | | E(DIHE)=1978.746 E(IMPR)=92.574 E(VDW )=1111.394 E(ELEC)=-26124.109 | | E(HARM)=0.000 E(CDIH)=2.240 E(NOE )=3.645 E(SANI)=80.135 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22084.985 grad(E)=2.391 E(BOND)=557.540 E(ANGL)=215.064 | | E(DIHE)=1978.673 E(IMPR)=93.457 E(VDW )=1110.941 E(ELEC)=-26126.581 | | E(HARM)=0.000 E(CDIH)=2.225 E(NOE )=3.647 E(SANI)=80.049 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22089.885 grad(E)=1.510 E(BOND)=557.944 E(ANGL)=214.073 | | E(DIHE)=1978.475 E(IMPR)=92.536 E(VDW )=1110.473 E(ELEC)=-26129.146 | | E(HARM)=0.000 E(CDIH)=2.195 E(NOE )=3.645 E(SANI)=79.920 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.136 grad(E)=1.793 E(BOND)=558.298 E(ANGL)=214.107 | | E(DIHE)=1978.421 E(IMPR)=92.825 E(VDW )=1110.366 E(ELEC)=-26129.868 | | E(HARM)=0.000 E(CDIH)=2.187 E(NOE )=3.645 E(SANI)=79.885 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22093.423 grad(E)=2.720 E(BOND)=557.815 E(ANGL)=212.976 | | E(DIHE)=1978.291 E(IMPR)=93.246 E(VDW )=1110.115 E(ELEC)=-26131.488 | | E(HARM)=0.000 E(CDIH)=2.186 E(NOE )=3.640 E(SANI)=79.796 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.514 grad(E)=3.224 E(BOND)=557.801 E(ANGL)=212.861 | | E(DIHE)=1978.267 E(IMPR)=93.684 E(VDW )=1110.074 E(ELEC)=-26131.805 | | E(HARM)=0.000 E(CDIH)=2.186 E(NOE )=3.640 E(SANI)=79.779 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22096.622 grad(E)=2.127 E(BOND)=557.719 E(ANGL)=212.497 | | E(DIHE)=1978.171 E(IMPR)=93.421 E(VDW )=1109.890 E(ELEC)=-26133.823 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=3.635 E(SANI)=79.675 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22096.642 grad(E)=1.961 E(BOND)=557.693 E(ANGL)=212.482 | | E(DIHE)=1978.177 E(IMPR)=93.270 E(VDW )=1109.900 E(ELEC)=-26133.674 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=3.635 E(SANI)=79.683 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-22098.690 grad(E)=1.674 E(BOND)=557.191 E(ANGL)=212.049 | | E(DIHE)=1978.143 E(IMPR)=92.958 E(VDW )=1109.849 E(ELEC)=-26134.361 | | E(HARM)=0.000 E(CDIH)=2.200 E(NOE )=3.633 E(SANI)=79.647 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-22102.794 grad(E)=2.378 E(BOND)=556.165 E(ANGL)=211.525 | | E(DIHE)=1978.006 E(IMPR)=93.773 E(VDW )=1109.784 E(ELEC)=-26137.408 | | E(HARM)=0.000 E(CDIH)=2.238 E(NOE )=3.628 E(SANI)=79.496 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-22104.590 grad(E)=4.764 E(BOND)=555.172 E(ANGL)=211.891 | | E(DIHE)=1977.640 E(IMPR)=96.436 E(VDW )=1110.004 E(ELEC)=-26141.034 | | E(HARM)=0.000 E(CDIH)=2.292 E(NOE )=3.629 E(SANI)=79.379 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22106.395 grad(E)=2.635 E(BOND)=555.275 E(ANGL)=211.381 | | E(DIHE)=1977.789 E(IMPR)=93.510 E(VDW )=1109.863 E(ELEC)=-26139.534 | | E(HARM)=0.000 E(CDIH)=2.269 E(NOE )=3.628 E(SANI)=79.425 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-22108.255 grad(E)=3.609 E(BOND)=554.235 E(ANGL)=211.506 | | E(DIHE)=1977.625 E(IMPR)=94.396 E(VDW )=1110.097 E(ELEC)=-26141.438 | | E(HARM)=0.000 E(CDIH)=2.293 E(NOE )=3.627 E(SANI)=79.403 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22108.822 grad(E)=2.292 E(BOND)=554.439 E(ANGL)=211.285 | | E(DIHE)=1977.677 E(IMPR)=93.269 E(VDW )=1110.005 E(ELEC)=-26140.818 | | E(HARM)=0.000 E(CDIH)=2.285 E(NOE )=3.627 E(SANI)=79.409 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-22111.628 grad(E)=1.520 E(BOND)=553.846 E(ANGL)=210.927 | | E(DIHE)=1977.575 E(IMPR)=92.429 E(VDW )=1110.144 E(ELEC)=-26141.901 | | E(HARM)=0.000 E(CDIH)=2.304 E(NOE )=3.628 E(SANI)=79.421 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22112.913 grad(E)=1.709 E(BOND)=553.601 E(ANGL)=211.130 | | E(DIHE)=1977.451 E(IMPR)=92.408 E(VDW )=1110.376 E(ELEC)=-26143.278 | | E(HARM)=0.000 E(CDIH)=2.329 E(NOE )=3.630 E(SANI)=79.440 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-22114.764 grad(E)=3.136 E(BOND)=553.042 E(ANGL)=210.241 | | E(DIHE)=1977.342 E(IMPR)=93.112 E(VDW )=1110.684 E(ELEC)=-26144.638 | | E(HARM)=0.000 E(CDIH)=2.355 E(NOE )=3.632 E(SANI)=79.467 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.819 grad(E)=2.677 E(BOND)=553.089 E(ANGL)=210.330 | | E(DIHE)=1977.357 E(IMPR)=92.764 E(VDW )=1110.635 E(ELEC)=-26144.440 | | E(HARM)=0.000 E(CDIH)=2.351 E(NOE )=3.632 E(SANI)=79.463 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.504 grad(E)=1.561 E(BOND)=552.681 E(ANGL)=209.639 | | E(DIHE)=1977.284 E(IMPR)=92.130 E(VDW )=1110.930 E(ELEC)=-26145.655 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=3.633 E(SANI)=79.486 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22118.039 grad(E)=1.839 E(BOND)=552.675 E(ANGL)=209.484 | | E(DIHE)=1977.238 E(IMPR)=92.377 E(VDW )=1111.158 E(ELEC)=-26146.490 | | E(HARM)=0.000 E(CDIH)=2.382 E(NOE )=3.634 E(SANI)=79.503 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-22120.161 grad(E)=1.322 E(BOND)=552.343 E(ANGL)=209.142 | | E(DIHE)=1977.171 E(IMPR)=91.851 E(VDW )=1111.469 E(ELEC)=-26147.660 | | E(HARM)=0.000 E(CDIH)=2.388 E(NOE )=3.634 E(SANI)=79.501 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.678 grad(E)=1.798 E(BOND)=552.220 E(ANGL)=209.036 | | E(DIHE)=1977.119 E(IMPR)=92.272 E(VDW )=1111.736 E(ELEC)=-26148.588 | | E(HARM)=0.000 E(CDIH)=2.392 E(NOE )=3.635 E(SANI)=79.500 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22124.393 grad(E)=1.277 E(BOND)=551.472 E(ANGL)=208.657 | | E(DIHE)=1977.012 E(IMPR)=91.695 E(VDW )=1112.330 E(ELEC)=-26151.048 | | E(HARM)=0.000 E(CDIH)=2.392 E(NOE )=3.634 E(SANI)=79.463 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22125.465 grad(E)=1.730 E(BOND)=551.466 E(ANGL)=209.171 | | E(DIHE)=1976.923 E(IMPR)=91.830 E(VDW )=1112.934 E(ELEC)=-26153.252 | | E(HARM)=0.000 E(CDIH)=2.394 E(NOE )=3.636 E(SANI)=79.434 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22123.866 grad(E)=6.937 E(BOND)=551.742 E(ANGL)=208.829 | | E(DIHE)=1976.649 E(IMPR)=97.569 E(VDW )=1114.334 E(ELEC)=-26158.420 | | E(HARM)=0.000 E(CDIH)=2.451 E(NOE )=3.637 E(SANI)=79.342 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22127.331 grad(E)=2.796 E(BOND)=551.333 E(ANGL)=208.744 | | E(DIHE)=1976.804 E(IMPR)=92.289 E(VDW )=1113.494 E(ELEC)=-26155.442 | | E(HARM)=0.000 E(CDIH)=2.417 E(NOE )=3.635 E(SANI)=79.394 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.218 grad(E)=1.693 E(BOND)=551.400 E(ANGL)=208.365 | | E(DIHE)=1976.710 E(IMPR)=91.488 E(VDW )=1114.093 E(ELEC)=-26157.701 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=3.635 E(SANI)=79.350 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22131.445 grad(E)=1.529 E(BOND)=552.049 E(ANGL)=208.604 | | E(DIHE)=1976.604 E(IMPR)=91.422 E(VDW )=1114.879 E(ELEC)=-26160.415 | | E(HARM)=0.000 E(CDIH)=2.476 E(NOE )=3.636 E(SANI)=79.300 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22133.205 grad(E)=1.543 E(BOND)=552.191 E(ANGL)=208.138 | | E(DIHE)=1976.566 E(IMPR)=91.375 E(VDW )=1115.296 E(ELEC)=-26162.137 | | E(HARM)=0.000 E(CDIH)=2.480 E(NOE )=3.636 E(SANI)=79.251 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22133.792 grad(E)=2.626 E(BOND)=552.513 E(ANGL)=207.906 | | E(DIHE)=1976.532 E(IMPR)=92.058 E(VDW )=1115.733 E(ELEC)=-26163.857 | | E(HARM)=0.000 E(CDIH)=2.485 E(NOE )=3.636 E(SANI)=79.202 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.054 grad(E)=1.768 E(BOND)=553.613 E(ANGL)=207.688 | | E(DIHE)=1976.426 E(IMPR)=91.906 E(VDW )=1116.642 E(ELEC)=-26167.573 | | E(HARM)=0.000 E(CDIH)=2.499 E(NOE )=3.640 E(SANI)=79.104 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.057 grad(E)=1.709 E(BOND)=553.562 E(ANGL)=207.680 | | E(DIHE)=1976.430 E(IMPR)=91.862 E(VDW )=1116.610 E(ELEC)=-26167.446 | | E(HARM)=0.000 E(CDIH)=2.499 E(NOE )=3.640 E(SANI)=79.107 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.623 grad(E)=1.323 E(BOND)=553.712 E(ANGL)=207.442 | | E(DIHE)=1976.380 E(IMPR)=91.581 E(VDW )=1116.961 E(ELEC)=-26168.939 | | E(HARM)=0.000 E(CDIH)=2.505 E(NOE )=3.641 E(SANI)=79.095 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22138.791 grad(E)=1.926 E(BOND)=554.239 E(ANGL)=207.263 | | E(DIHE)=1976.291 E(IMPR)=92.276 E(VDW )=1117.660 E(ELEC)=-26171.753 | | E(HARM)=0.000 E(CDIH)=2.517 E(NOE )=3.644 E(SANI)=79.073 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.390 grad(E)=1.413 E(BOND)=554.755 E(ANGL)=206.982 | | E(DIHE)=1976.097 E(IMPR)=91.830 E(VDW )=1118.884 E(ELEC)=-26176.240 | | E(HARM)=0.000 E(CDIH)=2.549 E(NOE )=3.649 E(SANI)=79.104 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22142.790 grad(E)=1.829 E(BOND)=555.285 E(ANGL)=207.179 | | E(DIHE)=1976.012 E(IMPR)=92.216 E(VDW )=1119.492 E(ELEC)=-26178.312 | | E(HARM)=0.000 E(CDIH)=2.565 E(NOE )=3.652 E(SANI)=79.121 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-22140.418 grad(E)=6.566 E(BOND)=556.296 E(ANGL)=207.233 | | E(DIHE)=1975.714 E(IMPR)=97.647 E(VDW )=1121.306 E(ELEC)=-26184.058 | | E(HARM)=0.000 E(CDIH)=2.602 E(NOE )=3.663 E(SANI)=79.179 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22144.143 grad(E)=2.230 E(BOND)=555.499 E(ANGL)=207.018 | | E(DIHE)=1975.897 E(IMPR)=92.392 E(VDW )=1120.149 E(ELEC)=-26180.475 | | E(HARM)=0.000 E(CDIH)=2.579 E(NOE )=3.656 E(SANI)=79.142 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.237 grad(E)=1.414 E(BOND)=555.651 E(ANGL)=206.829 | | E(DIHE)=1975.800 E(IMPR)=91.887 E(VDW )=1120.826 E(ELEC)=-26182.631 | | E(HARM)=0.000 E(CDIH)=2.587 E(NOE )=3.660 E(SANI)=79.155 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.128 grad(E)=1.478 E(BOND)=556.205 E(ANGL)=207.040 | | E(DIHE)=1975.688 E(IMPR)=92.043 E(VDW )=1121.683 E(ELEC)=-26185.226 | | E(HARM)=0.000 E(CDIH)=2.598 E(NOE )=3.666 E(SANI)=79.174 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-22148.812 grad(E)=1.148 E(BOND)=556.355 E(ANGL)=206.933 | | E(DIHE)=1975.621 E(IMPR)=91.753 E(VDW )=1122.302 E(ELEC)=-26187.156 | | E(HARM)=0.000 E(CDIH)=2.582 E(NOE )=3.672 E(SANI)=79.127 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22149.030 grad(E)=1.513 E(BOND)=556.524 E(ANGL)=206.987 | | E(DIHE)=1975.588 E(IMPR)=92.032 E(VDW )=1122.630 E(ELEC)=-26188.143 | | E(HARM)=0.000 E(CDIH)=2.574 E(NOE )=3.675 E(SANI)=79.104 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-22151.504 grad(E)=1.270 E(BOND)=556.582 E(ANGL)=206.882 | | E(DIHE)=1975.467 E(IMPR)=91.651 E(VDW )=1123.475 E(ELEC)=-26190.763 | | E(HARM)=0.000 E(CDIH)=2.534 E(NOE )=3.685 E(SANI)=78.984 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22151.751 grad(E)=1.664 E(BOND)=556.788 E(ANGL)=207.073 | | E(DIHE)=1975.419 E(IMPR)=91.861 E(VDW )=1123.860 E(ELEC)=-26191.890 | | E(HARM)=0.000 E(CDIH)=2.516 E(NOE )=3.689 E(SANI)=78.933 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22149.587 grad(E)=5.895 E(BOND)=556.887 E(ANGL)=207.285 | | E(DIHE)=1975.296 E(IMPR)=96.011 E(VDW )=1125.144 E(ELEC)=-26195.243 | | E(HARM)=0.000 E(CDIH)=2.496 E(NOE )=3.699 E(SANI)=78.838 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22152.724 grad(E)=1.857 E(BOND)=556.714 E(ANGL)=206.993 | | E(DIHE)=1975.373 E(IMPR)=91.885 E(VDW )=1124.303 E(ELEC)=-26193.091 | | E(HARM)=0.000 E(CDIH)=2.509 E(NOE )=3.692 E(SANI)=78.898 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-22154.375 grad(E)=1.389 E(BOND)=556.531 E(ANGL)=206.743 | | E(DIHE)=1975.308 E(IMPR)=91.587 E(VDW )=1124.744 E(ELEC)=-26194.383 | | E(HARM)=0.000 E(CDIH)=2.518 E(NOE )=3.694 E(SANI)=78.884 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22155.922 grad(E)=1.429 E(BOND)=556.702 E(ANGL)=206.969 | | E(DIHE)=1975.171 E(IMPR)=91.649 E(VDW )=1125.822 E(ELEC)=-26197.327 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=3.699 E(SANI)=78.854 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-22156.635 grad(E)=3.363 E(BOND)=556.602 E(ANGL)=206.941 | | E(DIHE)=1974.968 E(IMPR)=92.811 E(VDW )=1126.658 E(ELEC)=-26199.731 | | E(HARM)=0.000 E(CDIH)=2.569 E(NOE )=3.692 E(SANI)=78.855 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22157.063 grad(E)=2.043 E(BOND)=556.568 E(ANGL)=206.867 | | E(DIHE)=1975.044 E(IMPR)=91.838 E(VDW )=1126.332 E(ELEC)=-26198.819 | | E(HARM)=0.000 E(CDIH)=2.557 E(NOE )=3.695 E(SANI)=78.854 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-22158.729 grad(E)=1.271 E(BOND)=556.265 E(ANGL)=206.761 | | E(DIHE)=1974.950 E(IMPR)=91.590 E(VDW )=1126.824 E(ELEC)=-26200.233 | | E(HARM)=0.000 E(CDIH)=2.570 E(NOE )=3.687 E(SANI)=78.858 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22159.179 grad(E)=1.538 E(BOND)=556.188 E(ANGL)=206.891 | | E(DIHE)=1974.871 E(IMPR)=91.924 E(VDW )=1127.265 E(ELEC)=-26201.441 | | E(HARM)=0.000 E(CDIH)=2.581 E(NOE )=3.680 E(SANI)=78.861 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-22160.768 grad(E)=1.069 E(BOND)=555.846 E(ANGL)=206.946 | | E(DIHE)=1974.832 E(IMPR)=91.518 E(VDW )=1127.783 E(ELEC)=-26202.785 | | E(HARM)=0.000 E(CDIH)=2.588 E(NOE )=3.671 E(SANI)=78.833 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22161.039 grad(E)=1.383 E(BOND)=555.744 E(ANGL)=207.105 | | E(DIHE)=1974.810 E(IMPR)=91.727 E(VDW )=1128.117 E(ELEC)=-26203.615 | | E(HARM)=0.000 E(CDIH)=2.592 E(NOE )=3.665 E(SANI)=78.817 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-22162.924 grad(E)=1.330 E(BOND)=555.134 E(ANGL)=206.968 | | E(DIHE)=1974.855 E(IMPR)=91.653 E(VDW )=1128.818 E(ELEC)=-26205.340 | | E(HARM)=0.000 E(CDIH)=2.595 E(NOE )=3.655 E(SANI)=78.739 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22163.075 grad(E)=1.722 E(BOND)=555.013 E(ANGL)=207.051 | | E(DIHE)=1974.873 E(IMPR)=91.922 E(VDW )=1129.093 E(ELEC)=-26205.986 | | E(HARM)=0.000 E(CDIH)=2.596 E(NOE )=3.651 E(SANI)=78.711 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-22161.767 grad(E)=4.501 E(BOND)=554.848 E(ANGL)=207.375 | | E(DIHE)=1974.853 E(IMPR)=94.431 E(VDW )=1130.099 E(ELEC)=-26208.221 | | E(HARM)=0.000 E(CDIH)=2.595 E(NOE )=3.642 E(SANI)=78.611 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22163.846 grad(E)=1.396 E(BOND)=554.858 E(ANGL)=207.063 | | E(DIHE)=1974.864 E(IMPR)=91.823 E(VDW )=1129.463 E(ELEC)=-26206.832 | | E(HARM)=0.000 E(CDIH)=2.595 E(NOE )=3.648 E(SANI)=78.672 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.707 grad(E)=1.107 E(BOND)=554.708 E(ANGL)=206.933 | | E(DIHE)=1974.822 E(IMPR)=91.607 E(VDW )=1129.659 E(ELEC)=-26207.326 | | E(HARM)=0.000 E(CDIH)=2.591 E(NOE )=3.646 E(SANI)=78.654 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22165.702 grad(E)=1.339 E(BOND)=554.585 E(ANGL)=206.912 | | E(DIHE)=1974.711 E(IMPR)=91.714 E(VDW )=1130.225 E(ELEC)=-26208.674 | | E(HARM)=0.000 E(CDIH)=2.581 E(NOE )=3.641 E(SANI)=78.604 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-22166.650 grad(E)=2.347 E(BOND)=554.481 E(ANGL)=206.893 | | E(DIHE)=1974.568 E(IMPR)=92.225 E(VDW )=1130.892 E(ELEC)=-26210.440 | | E(HARM)=0.000 E(CDIH)=2.550 E(NOE )=3.635 E(SANI)=78.546 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.881 grad(E)=1.600 E(BOND)=554.448 E(ANGL)=206.819 | | E(DIHE)=1974.611 E(IMPR)=91.702 E(VDW )=1130.680 E(ELEC)=-26209.899 | | E(HARM)=0.000 E(CDIH)=2.559 E(NOE )=3.637 E(SANI)=78.563 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22167.790 grad(E)=1.934 E(BOND)=554.532 E(ANGL)=206.763 | | E(DIHE)=1974.482 E(IMPR)=91.970 E(VDW )=1131.116 E(ELEC)=-26211.338 | | E(HARM)=0.000 E(CDIH)=2.541 E(NOE )=3.634 E(SANI)=78.511 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22167.841 grad(E)=1.567 E(BOND)=554.491 E(ANGL)=206.742 | | E(DIHE)=1974.506 E(IMPR)=91.760 E(VDW )=1131.032 E(ELEC)=-26211.070 | | E(HARM)=0.000 E(CDIH)=2.544 E(NOE )=3.634 E(SANI)=78.520 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.237 grad(E)=0.980 E(BOND)=554.464 E(ANGL)=206.704 | | E(DIHE)=1974.447 E(IMPR)=91.373 E(VDW )=1131.357 E(ELEC)=-26212.219 | | E(HARM)=0.000 E(CDIH)=2.530 E(NOE )=3.631 E(SANI)=78.476 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.649 grad(E)=1.117 E(BOND)=554.599 E(ANGL)=206.893 | | E(DIHE)=1974.396 E(IMPR)=91.477 E(VDW )=1131.673 E(ELEC)=-26213.269 | | E(HARM)=0.000 E(CDIH)=2.518 E(NOE )=3.629 E(SANI)=78.437 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-22170.901 grad(E)=1.206 E(BOND)=554.464 E(ANGL)=206.747 | | E(DIHE)=1974.375 E(IMPR)=91.489 E(VDW )=1131.995 E(ELEC)=-26214.523 | | E(HARM)=0.000 E(CDIH)=2.524 E(NOE )=3.624 E(SANI)=78.405 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22171.256 grad(E)=1.983 E(BOND)=554.508 E(ANGL)=206.830 | | E(DIHE)=1974.359 E(IMPR)=91.857 E(VDW )=1132.297 E(ELEC)=-26215.634 | | E(HARM)=0.000 E(CDIH)=2.530 E(NOE )=3.621 E(SANI)=78.379 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-22171.713 grad(E)=2.270 E(BOND)=555.011 E(ANGL)=207.313 | | E(DIHE)=1974.293 E(IMPR)=92.278 E(VDW )=1132.974 E(ELEC)=-26218.091 | | E(HARM)=0.000 E(CDIH)=2.546 E(NOE )=3.612 E(SANI)=78.351 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22172.192 grad(E)=1.094 E(BOND)=554.724 E(ANGL)=207.016 | | E(DIHE)=1974.319 E(IMPR)=91.616 E(VDW )=1132.683 E(ELEC)=-26217.067 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=3.615 E(SANI)=78.362 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-22172.677 grad(E)=0.978 E(BOND)=554.734 E(ANGL)=206.893 | | E(DIHE)=1974.296 E(IMPR)=91.574 E(VDW )=1132.781 E(ELEC)=-26217.485 | | E(HARM)=0.000 E(CDIH)=2.541 E(NOE )=3.612 E(SANI)=78.377 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.122 grad(E)=1.180 E(BOND)=555.285 E(ANGL)=206.721 | | E(DIHE)=1974.150 E(IMPR)=91.806 E(VDW )=1133.458 E(ELEC)=-26220.164 | | E(HARM)=0.000 E(CDIH)=2.552 E(NOE )=3.591 E(SANI)=78.477 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.658 grad(E)=2.438 E(BOND)=556.021 E(ANGL)=206.812 | | E(DIHE)=1973.963 E(IMPR)=92.867 E(VDW )=1134.148 E(ELEC)=-26223.132 | | E(HARM)=0.000 E(CDIH)=2.568 E(NOE )=3.563 E(SANI)=78.532 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-22175.242 grad(E)=1.375 E(BOND)=555.606 E(ANGL)=206.648 | | E(DIHE)=1974.040 E(IMPR)=91.864 E(VDW )=1133.845 E(ELEC)=-26221.888 | | E(HARM)=0.000 E(CDIH)=2.561 E(NOE )=3.575 E(SANI)=78.508 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-22176.046 grad(E)=2.157 E(BOND)=555.872 E(ANGL)=206.669 | | E(DIHE)=1973.986 E(IMPR)=92.192 E(VDW )=1134.178 E(ELEC)=-26223.565 | | E(HARM)=0.000 E(CDIH)=2.567 E(NOE )=3.556 E(SANI)=78.500 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22176.116 grad(E)=1.673 E(BOND)=555.784 E(ANGL)=206.629 | | E(DIHE)=1973.997 E(IMPR)=91.942 E(VDW )=1134.101 E(ELEC)=-26223.195 | | E(HARM)=0.000 E(CDIH)=2.565 E(NOE )=3.560 E(SANI)=78.501 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.202 grad(E)=0.956 E(BOND)=556.064 E(ANGL)=206.719 | | E(DIHE)=1973.958 E(IMPR)=91.585 E(VDW )=1134.338 E(ELEC)=-26224.459 | | E(HARM)=0.000 E(CDIH)=2.568 E(NOE )=3.546 E(SANI)=78.480 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.270 grad(E)=1.098 E(BOND)=556.198 E(ANGL)=206.801 | | E(DIHE)=1973.947 E(IMPR)=91.647 E(VDW )=1134.419 E(ELEC)=-26224.865 | | E(HARM)=0.000 E(CDIH)=2.569 E(NOE )=3.541 E(SANI)=78.474 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-22178.060 grad(E)=0.919 E(BOND)=556.304 E(ANGL)=206.612 | | E(DIHE)=1973.926 E(IMPR)=91.589 E(VDW )=1134.522 E(ELEC)=-26225.573 | | E(HARM)=0.000 E(CDIH)=2.563 E(NOE )=3.533 E(SANI)=78.464 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22178.887 grad(E)=1.440 E(BOND)=556.853 E(ANGL)=206.475 | | E(DIHE)=1973.879 E(IMPR)=91.937 E(VDW )=1134.812 E(ELEC)=-26227.347 | | E(HARM)=0.000 E(CDIH)=2.550 E(NOE )=3.512 E(SANI)=78.442 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.737 grad(E)=3.929 E(BOND)=557.819 E(ANGL)=206.665 | | E(DIHE)=1973.864 E(IMPR)=93.877 E(VDW )=1135.281 E(ELEC)=-26229.701 | | E(HARM)=0.000 E(CDIH)=2.521 E(NOE )=3.481 E(SANI)=78.457 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22179.483 grad(E)=1.193 E(BOND)=557.121 E(ANGL)=206.431 | | E(DIHE)=1973.872 E(IMPR)=91.849 E(VDW )=1134.974 E(ELEC)=-26228.216 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=3.500 E(SANI)=78.447 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.085 grad(E)=0.900 E(BOND)=557.248 E(ANGL)=206.337 | | E(DIHE)=1973.848 E(IMPR)=91.763 E(VDW )=1135.081 E(ELEC)=-26228.849 | | E(HARM)=0.000 E(CDIH)=2.535 E(NOE )=3.493 E(SANI)=78.461 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.386 grad(E)=1.189 E(BOND)=557.500 E(ANGL)=206.298 | | E(DIHE)=1973.816 E(IMPR)=91.987 E(VDW )=1135.234 E(ELEC)=-26229.714 | | E(HARM)=0.000 E(CDIH)=2.530 E(NOE )=3.482 E(SANI)=78.480 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-22181.647 grad(E)=0.860 E(BOND)=557.670 E(ANGL)=206.220 | | E(DIHE)=1973.784 E(IMPR)=91.740 E(VDW )=1135.487 E(ELEC)=-26231.053 | | E(HARM)=0.000 E(CDIH)=2.525 E(NOE )=3.462 E(SANI)=78.518 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22181.883 grad(E)=1.118 E(BOND)=557.921 E(ANGL)=206.328 | | E(DIHE)=1973.765 E(IMPR)=91.852 E(VDW )=1135.670 E(ELEC)=-26231.934 | | E(HARM)=0.000 E(CDIH)=2.522 E(NOE )=3.449 E(SANI)=78.544 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-22181.779 grad(E)=3.481 E(BOND)=558.036 E(ANGL)=206.207 | | E(DIHE)=1973.736 E(IMPR)=93.443 E(VDW )=1136.073 E(ELEC)=-26233.782 | | E(HARM)=0.000 E(CDIH)=2.529 E(NOE )=3.421 E(SANI)=78.556 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22182.506 grad(E)=1.616 E(BOND)=557.916 E(ANGL)=206.202 | | E(DIHE)=1973.750 E(IMPR)=92.083 E(VDW )=1135.856 E(ELEC)=-26232.823 | | E(HARM)=0.000 E(CDIH)=2.525 E(NOE )=3.436 E(SANI)=78.549 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-22183.465 grad(E)=1.024 E(BOND)=557.911 E(ANGL)=206.093 | | E(DIHE)=1973.736 E(IMPR)=91.894 E(VDW )=1136.066 E(ELEC)=-26233.667 | | E(HARM)=0.000 E(CDIH)=2.531 E(NOE )=3.423 E(SANI)=78.549 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22183.862 grad(E)=0.995 E(BOND)=558.075 E(ANGL)=206.171 | | E(DIHE)=1973.721 E(IMPR)=92.003 E(VDW )=1136.333 E(ELEC)=-26234.660 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=3.408 E(SANI)=78.549 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-22184.645 grad(E)=0.842 E(BOND)=557.885 E(ANGL)=206.033 | | E(DIHE)=1973.735 E(IMPR)=91.890 E(VDW )=1136.529 E(ELEC)=-26235.217 | | E(HARM)=0.000 E(CDIH)=2.533 E(NOE )=3.398 E(SANI)=78.568 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22185.287 grad(E)=1.357 E(BOND)=557.724 E(ANGL)=206.021 | | E(DIHE)=1973.770 E(IMPR)=92.084 E(VDW )=1136.957 E(ELEC)=-26236.352 | | E(HARM)=0.000 E(CDIH)=2.523 E(NOE )=3.380 E(SANI)=78.607 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-22185.266 grad(E)=3.003 E(BOND)=557.359 E(ANGL)=206.352 | | E(DIHE)=1973.811 E(IMPR)=92.810 E(VDW )=1137.694 E(ELEC)=-26237.818 | | E(HARM)=0.000 E(CDIH)=2.493 E(NOE )=3.352 E(SANI)=78.681 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22185.994 grad(E)=1.368 E(BOND)=557.456 E(ANGL)=206.082 | | E(DIHE)=1973.789 E(IMPR)=91.930 E(VDW )=1137.312 E(ELEC)=-26237.080 | | E(HARM)=0.000 E(CDIH)=2.508 E(NOE )=3.366 E(SANI)=78.643 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-22186.776 grad(E)=1.003 E(BOND)=557.190 E(ANGL)=206.153 | | E(DIHE)=1973.758 E(IMPR)=91.762 E(VDW )=1137.698 E(ELEC)=-26237.860 | | E(HARM)=0.000 E(CDIH)=2.497 E(NOE )=3.354 E(SANI)=78.672 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22186.788 grad(E)=1.107 E(BOND)=557.163 E(ANGL)=206.175 | | E(DIHE)=1973.754 E(IMPR)=91.813 E(VDW )=1137.755 E(ELEC)=-26237.972 | | E(HARM)=0.000 E(CDIH)=2.495 E(NOE )=3.352 E(SANI)=78.676 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-22187.626 grad(E)=0.870 E(BOND)=556.868 E(ANGL)=206.115 | | E(DIHE)=1973.747 E(IMPR)=91.654 E(VDW )=1138.046 E(ELEC)=-26238.571 | | E(HARM)=0.000 E(CDIH)=2.489 E(NOE )=3.345 E(SANI)=78.682 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22188.238 grad(E)=1.192 E(BOND)=556.572 E(ANGL)=206.289 | | E(DIHE)=1973.737 E(IMPR)=91.729 E(VDW )=1138.614 E(ELEC)=-26239.681 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=3.331 E(SANI)=78.696 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-22186.057 grad(E)=4.907 E(BOND)=556.329 E(ANGL)=206.377 | | E(DIHE)=1973.836 E(IMPR)=94.765 E(VDW )=1139.595 E(ELEC)=-26241.409 | | E(HARM)=0.000 E(CDIH)=2.449 E(NOE )=3.313 E(SANI)=78.688 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22188.651 grad(E)=1.193 E(BOND)=556.438 E(ANGL)=206.242 | | E(DIHE)=1973.764 E(IMPR)=91.707 E(VDW )=1138.885 E(ELEC)=-26240.174 | | E(HARM)=0.000 E(CDIH)=2.469 E(NOE )=3.326 E(SANI)=78.693 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-22189.313 grad(E)=0.881 E(BOND)=556.332 E(ANGL)=206.044 | | E(DIHE)=1973.793 E(IMPR)=91.649 E(VDW )=1139.169 E(ELEC)=-26240.765 | | E(HARM)=0.000 E(CDIH)=2.461 E(NOE )=3.321 E(SANI)=78.684 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22189.743 grad(E)=1.012 E(BOND)=556.308 E(ANGL)=205.905 | | E(DIHE)=1973.845 E(IMPR)=91.864 E(VDW )=1139.665 E(ELEC)=-26241.760 | | E(HARM)=0.000 E(CDIH)=2.448 E(NOE )=3.314 E(SANI)=78.668 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-22190.526 grad(E)=1.152 E(BOND)=556.276 E(ANGL)=205.753 | | E(DIHE)=1973.838 E(IMPR)=91.983 E(VDW )=1140.237 E(ELEC)=-26243.030 | | E(HARM)=0.000 E(CDIH)=2.434 E(NOE )=3.307 E(SANI)=78.677 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22190.527 grad(E)=1.188 E(BOND)=556.278 E(ANGL)=205.752 | | E(DIHE)=1973.838 E(IMPR)=92.007 E(VDW )=1140.259 E(ELEC)=-26243.076 | | E(HARM)=0.000 E(CDIH)=2.434 E(NOE )=3.307 E(SANI)=78.677 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-22191.271 grad(E)=1.614 E(BOND)=556.171 E(ANGL)=205.689 | | E(DIHE)=1973.815 E(IMPR)=92.191 E(VDW )=1140.862 E(ELEC)=-26244.432 | | E(HARM)=0.000 E(CDIH)=2.420 E(NOE )=3.300 E(SANI)=78.714 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22191.273 grad(E)=1.539 E(BOND)=556.171 E(ANGL)=205.686 | | E(DIHE)=1973.816 E(IMPR)=92.156 E(VDW )=1140.832 E(ELEC)=-26244.367 | | E(HARM)=0.000 E(CDIH)=2.421 E(NOE )=3.301 E(SANI)=78.712 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-22192.193 grad(E)=0.848 E(BOND)=556.266 E(ANGL)=205.735 | | E(DIHE)=1973.761 E(IMPR)=91.955 E(VDW )=1141.442 E(ELEC)=-26245.819 | | E(HARM)=0.000 E(CDIH)=2.416 E(NOE )=3.298 E(SANI)=78.754 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22192.246 grad(E)=0.944 E(BOND)=556.334 E(ANGL)=205.797 | | E(DIHE)=1973.745 E(IMPR)=92.028 E(VDW )=1141.633 E(ELEC)=-26246.261 | | E(HARM)=0.000 E(CDIH)=2.415 E(NOE )=3.297 E(SANI)=78.767 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-22192.810 grad(E)=0.785 E(BOND)=556.333 E(ANGL)=205.728 | | E(DIHE)=1973.745 E(IMPR)=91.917 E(VDW )=1141.911 E(ELEC)=-26246.945 | | E(HARM)=0.000 E(CDIH)=2.417 E(NOE )=3.298 E(SANI)=78.786 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22193.305 grad(E)=1.177 E(BOND)=556.485 E(ANGL)=205.782 | | E(DIHE)=1973.746 E(IMPR)=92.023 E(VDW )=1142.531 E(ELEC)=-26248.423 | | E(HARM)=0.000 E(CDIH)=2.423 E(NOE )=3.300 E(SANI)=78.829 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-22192.408 grad(E)=3.539 E(BOND)=556.834 E(ANGL)=206.002 | | E(DIHE)=1973.804 E(IMPR)=93.477 E(VDW )=1143.476 E(ELEC)=-26250.609 | | E(HARM)=0.000 E(CDIH)=2.421 E(NOE )=3.306 E(SANI)=78.881 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22193.677 grad(E)=1.065 E(BOND)=556.561 E(ANGL)=205.799 | | E(DIHE)=1973.766 E(IMPR)=91.960 E(VDW )=1142.857 E(ELEC)=-26249.191 | | E(HARM)=0.000 E(CDIH)=2.422 E(NOE )=3.302 E(SANI)=78.847 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-22194.157 grad(E)=0.830 E(BOND)=556.638 E(ANGL)=205.744 | | E(DIHE)=1973.774 E(IMPR)=91.816 E(VDW )=1143.118 E(ELEC)=-26249.824 | | E(HARM)=0.000 E(CDIH)=2.420 E(NOE )=3.304 E(SANI)=78.853 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22194.532 grad(E)=1.023 E(BOND)=556.891 E(ANGL)=205.763 | | E(DIHE)=1973.791 E(IMPR)=91.858 E(VDW )=1143.642 E(ELEC)=-26251.068 | | E(HARM)=0.000 E(CDIH)=2.415 E(NOE )=3.310 E(SANI)=78.866 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22195.231 grad(E)=1.216 E(BOND)=557.326 E(ANGL)=205.759 | | E(DIHE)=1973.772 E(IMPR)=91.797 E(VDW )=1144.414 E(ELEC)=-26252.871 | | E(HARM)=0.000 E(CDIH)=2.397 E(NOE )=3.317 E(SANI)=78.858 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22195.240 grad(E)=1.098 E(BOND)=557.269 E(ANGL)=205.746 | | E(DIHE)=1973.774 E(IMPR)=91.748 E(VDW )=1144.332 E(ELEC)=-26252.683 | | E(HARM)=0.000 E(CDIH)=2.399 E(NOE )=3.316 E(SANI)=78.859 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22195.283 grad(E)=2.170 E(BOND)=557.620 E(ANGL)=205.796 | | E(DIHE)=1973.814 E(IMPR)=92.199 E(VDW )=1145.046 E(ELEC)=-26254.296 | | E(HARM)=0.000 E(CDIH)=2.375 E(NOE )=3.320 E(SANI)=78.844 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22195.605 grad(E)=1.043 E(BOND)=557.418 E(ANGL)=205.731 | | E(DIHE)=1973.794 E(IMPR)=91.713 E(VDW )=1144.697 E(ELEC)=-26253.515 | | E(HARM)=0.000 E(CDIH)=2.387 E(NOE )=3.318 E(SANI)=78.851 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-22196.128 grad(E)=0.818 E(BOND)=557.599 E(ANGL)=205.682 | | E(DIHE)=1973.811 E(IMPR)=91.567 E(VDW )=1145.028 E(ELEC)=-26254.353 | | E(HARM)=0.000 E(CDIH)=2.379 E(NOE )=3.320 E(SANI)=78.839 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22196.604 grad(E)=0.888 E(BOND)=558.174 E(ANGL)=205.781 | | E(DIHE)=1973.850 E(IMPR)=91.530 E(VDW )=1145.783 E(ELEC)=-26256.222 | | E(HARM)=0.000 E(CDIH)=2.363 E(NOE )=3.323 E(SANI)=78.813 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.357 grad(E)=1.369 E(BOND)=558.487 E(ANGL)=205.792 | | E(DIHE)=1973.847 E(IMPR)=91.548 E(VDW )=1146.553 E(ELEC)=-26258.102 | | E(HARM)=0.000 E(CDIH)=2.365 E(NOE )=3.326 E(SANI)=78.827 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22197.364 grad(E)=1.492 E(BOND)=558.528 E(ANGL)=205.807 | | E(DIHE)=1973.847 E(IMPR)=91.593 E(VDW )=1146.630 E(ELEC)=-26258.287 | | E(HARM)=0.000 E(CDIH)=2.366 E(NOE )=3.326 E(SANI)=78.828 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-22198.029 grad(E)=1.219 E(BOND)=558.839 E(ANGL)=206.026 | | E(DIHE)=1973.856 E(IMPR)=91.407 E(VDW )=1147.487 E(ELEC)=-26260.204 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=3.328 E(SANI)=78.863 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22198.039 grad(E)=1.084 E(BOND)=558.793 E(ANGL)=205.987 | | E(DIHE)=1973.855 E(IMPR)=91.371 E(VDW )=1147.391 E(ELEC)=-26259.992 | | E(HARM)=0.000 E(CDIH)=2.368 E(NOE )=3.328 E(SANI)=78.859 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-22198.555 grad(E)=0.812 E(BOND)=558.852 E(ANGL)=206.019 | | E(DIHE)=1973.855 E(IMPR)=91.167 E(VDW )=1147.776 E(ELEC)=-26260.813 | | E(HARM)=0.000 E(CDIH)=2.372 E(NOE )=3.330 E(SANI)=78.889 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22198.814 grad(E)=1.034 E(BOND)=558.990 E(ANGL)=206.132 | | E(DIHE)=1973.857 E(IMPR)=91.199 E(VDW )=1148.313 E(ELEC)=-26261.943 | | E(HARM)=0.000 E(CDIH)=2.377 E(NOE )=3.332 E(SANI)=78.929 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-22199.547 grad(E)=1.258 E(BOND)=559.058 E(ANGL)=206.122 | | E(DIHE)=1973.847 E(IMPR)=91.145 E(VDW )=1149.177 E(ELEC)=-26263.623 | | E(HARM)=0.000 E(CDIH)=2.386 E(NOE )=3.338 E(SANI)=79.004 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22199.549 grad(E)=1.325 E(BOND)=559.069 E(ANGL)=206.131 | | E(DIHE)=1973.846 E(IMPR)=91.166 E(VDW )=1149.229 E(ELEC)=-26263.724 | | E(HARM)=0.000 E(CDIH)=2.386 E(NOE )=3.338 E(SANI)=79.009 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22199.922 grad(E)=1.449 E(BOND)=559.058 E(ANGL)=206.244 | | E(DIHE)=1973.876 E(IMPR)=91.255 E(VDW )=1150.158 E(ELEC)=-26265.329 | | E(HARM)=0.000 E(CDIH)=2.386 E(NOE )=3.344 E(SANI)=79.085 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22200.041 grad(E)=0.910 E(BOND)=559.036 E(ANGL)=206.173 | | E(DIHE)=1973.866 E(IMPR)=91.046 E(VDW )=1149.849 E(ELEC)=-26264.799 | | E(HARM)=0.000 E(CDIH)=2.386 E(NOE )=3.342 E(SANI)=79.060 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-22200.398 grad(E)=0.777 E(BOND)=558.947 E(ANGL)=206.130 | | E(DIHE)=1973.871 E(IMPR)=90.960 E(VDW )=1150.120 E(ELEC)=-26265.227 | | E(HARM)=0.000 E(CDIH)=2.385 E(NOE )=3.344 E(SANI)=79.072 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22200.973 grad(E)=0.915 E(BOND)=558.797 E(ANGL)=206.187 | | E(DIHE)=1973.890 E(IMPR)=90.969 E(VDW )=1151.129 E(ELEC)=-26266.794 | | E(HARM)=0.000 E(CDIH)=2.379 E(NOE )=3.352 E(SANI)=79.117 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22201.435 grad(E)=1.588 E(BOND)=558.518 E(ANGL)=206.315 | | E(DIHE)=1973.924 E(IMPR)=91.328 E(VDW )=1152.413 E(ELEC)=-26268.811 | | E(HARM)=0.000 E(CDIH)=2.370 E(NOE )=3.363 E(SANI)=79.146 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22201.593 grad(E)=1.059 E(BOND)=558.568 E(ANGL)=206.223 | | E(DIHE)=1973.912 E(IMPR)=90.993 E(VDW )=1151.977 E(ELEC)=-26268.134 | | E(HARM)=0.000 E(CDIH)=2.373 E(NOE )=3.360 E(SANI)=79.136 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-22201.995 grad(E)=1.726 E(BOND)=558.326 E(ANGL)=206.259 | | E(DIHE)=1973.931 E(IMPR)=91.266 E(VDW )=1152.835 E(ELEC)=-26269.488 | | E(HARM)=0.000 E(CDIH)=2.366 E(NOE )=3.366 E(SANI)=79.145 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22202.051 grad(E)=1.277 E(BOND)=558.371 E(ANGL)=206.229 | | E(DIHE)=1973.926 E(IMPR)=91.075 E(VDW )=1152.610 E(ELEC)=-26269.137 | | E(HARM)=0.000 E(CDIH)=2.368 E(NOE )=3.364 E(SANI)=79.142 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-22202.712 grad(E)=0.810 E(BOND)=558.261 E(ANGL)=206.241 | | E(DIHE)=1973.911 E(IMPR)=90.949 E(VDW )=1153.259 E(ELEC)=-26270.204 | | E(HARM)=0.000 E(CDIH)=2.366 E(NOE )=3.369 E(SANI)=79.138 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22202.871 grad(E)=0.900 E(BOND)=558.244 E(ANGL)=206.327 | | E(DIHE)=1973.900 E(IMPR)=91.055 E(VDW )=1153.777 E(ELEC)=-26271.047 | | E(HARM)=0.000 E(CDIH)=2.365 E(NOE )=3.373 E(SANI)=79.136 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-22203.436 grad(E)=0.904 E(BOND)=558.175 E(ANGL)=206.282 | | E(DIHE)=1973.895 E(IMPR)=91.025 E(VDW )=1154.291 E(ELEC)=-26271.953 | | E(HARM)=0.000 E(CDIH)=2.367 E(NOE )=3.375 E(SANI)=79.108 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22203.665 grad(E)=1.536 E(BOND)=558.175 E(ANGL)=206.336 | | E(DIHE)=1973.891 E(IMPR)=91.222 E(VDW )=1154.894 E(ELEC)=-26273.004 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=3.377 E(SANI)=79.075 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.338 grad(E)=1.083 E(BOND)=558.190 E(ANGL)=206.574 | | E(DIHE)=1973.920 E(IMPR)=91.055 E(VDW )=1156.024 E(ELEC)=-26274.863 | | E(HARM)=0.000 E(CDIH)=2.372 E(NOE )=3.379 E(SANI)=79.011 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.354 grad(E)=0.934 E(BOND)=558.172 E(ANGL)=206.521 | | E(DIHE)=1973.916 E(IMPR)=91.012 E(VDW )=1155.874 E(ELEC)=-26274.618 | | E(HARM)=0.000 E(CDIH)=2.371 E(NOE )=3.379 E(SANI)=79.019 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.751 grad(E)=0.835 E(BOND)=558.132 E(ANGL)=206.467 | | E(DIHE)=1973.923 E(IMPR)=90.950 E(VDW )=1156.220 E(ELEC)=-26275.195 | | E(HARM)=0.000 E(CDIH)=2.376 E(NOE )=3.379 E(SANI)=78.996 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-22205.716 grad(E)=1.164 E(BOND)=558.249 E(ANGL)=206.556 | | E(DIHE)=1973.965 E(IMPR)=91.026 E(VDW )=1158.096 E(ELEC)=-26278.263 | | E(HARM)=0.000 E(CDIH)=2.403 E(NOE )=3.377 E(SANI)=78.873 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22206.400 grad(E)=2.202 E(BOND)=558.540 E(ANGL)=206.610 | | E(DIHE)=1974.026 E(IMPR)=91.418 E(VDW )=1160.303 E(ELEC)=-26281.908 | | E(HARM)=0.000 E(CDIH)=2.434 E(NOE )=3.373 E(SANI)=78.804 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22206.626 grad(E)=1.454 E(BOND)=558.386 E(ANGL)=206.532 | | E(DIHE)=1974.005 E(IMPR)=90.962 E(VDW )=1159.561 E(ELEC)=-26280.696 | | E(HARM)=0.000 E(CDIH)=2.423 E(NOE )=3.374 E(SANI)=78.827 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22207.255 grad(E)=1.829 E(BOND)=558.564 E(ANGL)=206.429 | | E(DIHE)=1974.043 E(IMPR)=91.274 E(VDW )=1161.020 E(ELEC)=-26283.207 | | E(HARM)=0.000 E(CDIH)=2.437 E(NOE )=3.372 E(SANI)=78.813 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22207.321 grad(E)=1.383 E(BOND)=558.502 E(ANGL)=206.429 | | E(DIHE)=1974.034 E(IMPR)=91.034 E(VDW )=1160.673 E(ELEC)=-26282.615 | | E(HARM)=0.000 E(CDIH)=2.434 E(NOE )=3.372 E(SANI)=78.816 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-22208.312 grad(E)=0.985 E(BOND)=558.651 E(ANGL)=206.256 | | E(DIHE)=1974.044 E(IMPR)=90.822 E(VDW )=1161.681 E(ELEC)=-26284.397 | | E(HARM)=0.000 E(CDIH)=2.438 E(NOE )=3.371 E(SANI)=78.822 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22208.902 grad(E)=1.064 E(BOND)=559.131 E(ANGL)=206.297 | | E(DIHE)=1974.063 E(IMPR)=90.865 E(VDW )=1163.294 E(ELEC)=-26287.198 | | E(HARM)=0.000 E(CDIH)=2.444 E(NOE )=3.370 E(SANI)=78.832 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22210.012 grad(E)=1.273 E(BOND)=559.461 E(ANGL)=206.017 | | E(DIHE)=1974.052 E(IMPR)=90.960 E(VDW )=1164.744 E(ELEC)=-26289.837 | | E(HARM)=0.000 E(CDIH)=2.423 E(NOE )=3.370 E(SANI)=78.799 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.097 grad(E)=1.654 E(BOND)=559.640 E(ANGL)=205.985 | | E(DIHE)=1974.048 E(IMPR)=91.175 E(VDW )=1165.278 E(ELEC)=-26290.797 | | E(HARM)=0.000 E(CDIH)=2.415 E(NOE )=3.370 E(SANI)=78.788 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-22210.941 grad(E)=1.810 E(BOND)=560.241 E(ANGL)=205.966 | | E(DIHE)=1974.089 E(IMPR)=91.280 E(VDW )=1167.296 E(ELEC)=-26294.294 | | E(HARM)=0.000 E(CDIH)=2.380 E(NOE )=3.368 E(SANI)=78.733 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22211.021 grad(E)=1.370 E(BOND)=560.064 E(ANGL)=205.920 | | E(DIHE)=1974.079 E(IMPR)=91.083 E(VDW )=1166.834 E(ELEC)=-26293.502 | | E(HARM)=0.000 E(CDIH)=2.388 E(NOE )=3.368 E(SANI)=78.745 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-22211.876 grad(E)=0.949 E(BOND)=560.385 E(ANGL)=205.833 | | E(DIHE)=1974.092 E(IMPR)=90.857 E(VDW )=1167.906 E(ELEC)=-26295.404 | | E(HARM)=0.000 E(CDIH)=2.383 E(NOE )=3.367 E(SANI)=78.704 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.082 grad(E)=1.183 E(BOND)=560.701 E(ANGL)=205.833 | | E(DIHE)=1974.104 E(IMPR)=91.007 E(VDW )=1168.761 E(ELEC)=-26296.906 | | E(HARM)=0.000 E(CDIH)=2.378 E(NOE )=3.367 E(SANI)=78.672 | ------------------------------------------------------------------------------- NBONDS: found 789181 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-22213.283 grad(E)=0.915 E(BOND)=560.956 E(ANGL)=205.585 | | E(DIHE)=1974.133 E(IMPR)=90.948 E(VDW )=1170.138 E(ELEC)=-26299.420 | | E(HARM)=0.000 E(CDIH)=2.396 E(NOE )=3.366 E(SANI)=78.615 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22213.789 grad(E)=1.271 E(BOND)=561.523 E(ANGL)=205.606 | | E(DIHE)=1974.173 E(IMPR)=91.199 E(VDW )=1171.812 E(ELEC)=-26302.432 | | E(HARM)=0.000 E(CDIH)=2.417 E(NOE )=3.364 E(SANI)=78.548 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-22211.258 grad(E)=5.386 E(BOND)=562.407 E(ANGL)=205.841 | | E(DIHE)=1974.315 E(IMPR)=94.808 E(VDW )=1174.936 E(ELEC)=-26307.798 | | E(HARM)=0.000 E(CDIH)=2.453 E(NOE )=3.366 E(SANI)=78.415 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22214.279 grad(E)=1.351 E(BOND)=561.697 E(ANGL)=205.591 | | E(DIHE)=1974.212 E(IMPR)=91.191 E(VDW )=1172.700 E(ELEC)=-26303.971 | | E(HARM)=0.000 E(CDIH)=2.427 E(NOE )=3.365 E(SANI)=78.509 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-22215.086 grad(E)=0.998 E(BOND)=561.785 E(ANGL)=205.501 | | E(DIHE)=1974.248 E(IMPR)=91.064 E(VDW )=1173.592 E(ELEC)=-26305.542 | | E(HARM)=0.000 E(CDIH)=2.436 E(NOE )=3.366 E(SANI)=78.465 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22215.660 grad(E)=1.075 E(BOND)=562.176 E(ANGL)=205.600 | | E(DIHE)=1974.316 E(IMPR)=91.210 E(VDW )=1175.233 E(ELEC)=-26308.401 | | E(HARM)=0.000 E(CDIH)=2.452 E(NOE )=3.369 E(SANI)=78.385 | ------------------------------------------------------------------------------- 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: 5773 atoms have been selected out of 5773 SELRPN: 5773 atoms have been selected out of 5773 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17295 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10543 exclusions and 5857 interactions(1-4) NBONDS: found 789293 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16856.624 grad(E)=15.433 E(BOND)=562.176 E(ANGL)=205.600 | | E(DIHE)=2632.422 E(IMPR)=91.210 E(VDW )=5876.164 E(ELEC)=-26308.401 | | E(HARM)=0.000 E(CDIH)=2.452 E(NOE )=3.369 E(SANI)=78.385 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16871.987 grad(E)=15.285 E(BOND)=562.560 E(ANGL)=206.302 | | E(DIHE)=2632.350 E(IMPR)=91.234 E(VDW )=5856.972 E(ELEC)=-26305.604 | | E(HARM)=0.000 E(CDIH)=2.446 E(NOE )=3.372 E(SANI)=78.381 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.528 grad(E)=14.059 E(BOND)=568.730 E(ANGL)=214.990 | | E(DIHE)=2631.723 E(IMPR)=91.831 E(VDW )=5685.457 E(ELEC)=-26280.406 | | E(HARM)=0.000 E(CDIH)=2.400 E(NOE )=3.396 E(SANI)=78.352 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17658.531 grad(E)=18.266 E(BOND)=899.316 E(ANGL)=536.439 | | E(DIHE)=2626.873 E(IMPR)=135.915 E(VDW )=4084.787 E(ELEC)=-26026.013 | | E(HARM)=0.000 E(CDIH)=2.253 E(NOE )=3.664 E(SANI)=78.236 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-18019.034 grad(E)=41.497 E(BOND)=1387.524 E(ANGL)=525.345 | | E(DIHE)=2634.122 E(IMPR)=493.717 E(VDW )=2526.969 E(ELEC)=-25673.167 | | E(HARM)=0.000 E(CDIH)=2.567 E(NOE )=4.206 E(SANI)=79.683 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-18160.214 grad(E)=26.367 E(BOND)=1156.243 E(ANGL)=466.155 | | E(DIHE)=2631.250 E(IMPR)=258.223 E(VDW )=3038.935 E(ELEC)=-25796.446 | | E(HARM)=0.000 E(CDIH)=2.290 E(NOE )=4.004 E(SANI)=79.132 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-18122.935 grad(E)=57.692 E(BOND)=1487.052 E(ANGL)=539.741 | | E(DIHE)=2634.909 E(IMPR)=582.104 E(VDW )=2106.526 E(ELEC)=-25560.733 | | E(HARM)=0.000 E(CDIH)=2.846 E(NOE )=4.445 E(SANI)=80.175 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18401.002 grad(E)=24.757 E(BOND)=1290.904 E(ANGL)=469.290 | | E(DIHE)=2632.803 E(IMPR)=221.714 E(VDW )=2582.393 E(ELEC)=-25684.423 | | E(HARM)=0.000 E(CDIH)=2.505 E(NOE )=4.206 E(SANI)=79.604 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-18682.648 grad(E)=16.418 E(BOND)=1344.842 E(ANGL)=468.263 | | E(DIHE)=2633.952 E(IMPR)=167.337 E(VDW )=2205.561 E(ELEC)=-25589.550 | | E(HARM)=0.000 E(CDIH)=2.633 E(NOE )=4.408 E(SANI)=79.905 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18716.584 grad(E)=21.220 E(BOND)=1377.127 E(ANGL)=481.225 | | E(DIHE)=2634.578 E(IMPR)=218.614 E(VDW )=2028.040 E(ELEC)=-25543.448 | | E(HARM)=0.000 E(CDIH)=2.707 E(NOE )=4.511 E(SANI)=80.063 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19101.287 grad(E)=15.679 E(BOND)=1318.775 E(ANGL)=489.200 | | E(DIHE)=2633.202 E(IMPR)=176.876 E(VDW )=1630.364 E(ELEC)=-25437.258 | | E(HARM)=0.000 E(CDIH)=2.680 E(NOE )=4.763 E(SANI)=80.111 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19415.795 grad(E)=19.840 E(BOND)=1299.372 E(ANGL)=726.497 | | E(DIHE)=2631.228 E(IMPR)=190.507 E(VDW )=871.203 E(ELEC)=-25223.462 | | E(HARM)=0.000 E(CDIH)=3.150 E(NOE )=5.340 E(SANI)=80.369 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19826.765 grad(E)=43.627 E(BOND)=1087.060 E(ANGL)=797.345 | | E(DIHE)=2627.794 E(IMPR)=480.227 E(VDW )=-60.129 E(ELEC)=-24848.054 | | E(HARM)=0.000 E(CDIH)=2.233 E(NOE )=6.218 E(SANI)=80.540 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19874.064 grad(E)=33.200 E(BOND)=1116.907 E(ANGL)=760.990 | | E(DIHE)=2628.402 E(IMPR)=312.212 E(VDW )=157.177 E(ELEC)=-24938.633 | | E(HARM)=0.000 E(CDIH)=2.419 E(NOE )=5.986 E(SANI)=80.476 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20244.887 grad(E)=35.552 E(BOND)=1020.747 E(ANGL)=793.560 | | E(DIHE)=2626.796 E(IMPR)=366.228 E(VDW )=-508.841 E(ELEC)=-24632.721 | | E(HARM)=0.000 E(CDIH)=1.928 E(NOE )=6.724 E(SANI)=80.692 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20259.942 grad(E)=29.394 E(BOND)=1025.515 E(ANGL)=779.727 | | E(DIHE)=2626.972 E(IMPR)=304.849 E(VDW )=-403.759 E(ELEC)=-24682.471 | | E(HARM)=0.000 E(CDIH)=1.984 E(NOE )=6.595 E(SANI)=80.646 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-20667.326 grad(E)=16.233 E(BOND)=971.169 E(ANGL)=747.397 | | E(DIHE)=2627.496 E(IMPR)=167.529 E(VDW )=-796.117 E(ELEC)=-24474.615 | | E(HARM)=0.000 E(CDIH)=1.928 E(NOE )=7.074 E(SANI)=80.814 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20726.363 grad(E)=19.063 E(BOND)=971.484 E(ANGL)=749.430 | | E(DIHE)=2627.884 E(IMPR)=197.638 E(VDW )=-1001.625 E(ELEC)=-24361.401 | | E(HARM)=0.000 E(CDIH)=1.931 E(NOE )=7.361 E(SANI)=80.936 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21018.406 grad(E)=11.993 E(BOND)=910.234 E(ANGL)=663.788 | | E(DIHE)=2629.416 E(IMPR)=150.465 E(VDW )=-1239.270 E(ELEC)=-24223.691 | | E(HARM)=0.000 E(CDIH)=2.130 E(NOE )=7.601 E(SANI)=80.922 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21117.082 grad(E)=14.069 E(BOND)=899.454 E(ANGL)=647.259 | | E(DIHE)=2631.605 E(IMPR)=167.267 E(VDW )=-1467.778 E(ELEC)=-24086.196 | | E(HARM)=0.000 E(CDIH)=2.455 E(NOE )=7.865 E(SANI)=80.989 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-20967.750 grad(E)=51.931 E(BOND)=851.294 E(ANGL)=643.481 | | E(DIHE)=2631.099 E(IMPR)=499.947 E(VDW )=-1727.835 E(ELEC)=-23956.878 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=7.921 E(SANI)=80.618 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21192.661 grad(E)=17.517 E(BOND)=875.420 E(ANGL)=636.448 | | E(DIHE)=2631.358 E(IMPR)=175.769 E(VDW )=-1563.797 E(ELEC)=-24039.074 | | E(HARM)=0.000 E(CDIH)=2.503 E(NOE )=7.882 E(SANI)=80.831 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21318.001 grad(E)=12.723 E(BOND)=842.947 E(ANGL)=623.989 | | E(DIHE)=2630.337 E(IMPR)=150.954 E(VDW )=-1659.979 E(ELEC)=-23997.169 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=7.845 E(SANI)=80.599 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21416.731 grad(E)=13.292 E(BOND)=810.748 E(ANGL)=642.751 | | E(DIHE)=2628.788 E(IMPR)=169.077 E(VDW )=-1843.800 E(ELEC)=-23914.804 | | E(HARM)=0.000 E(CDIH)=2.459 E(NOE )=7.789 E(SANI)=80.259 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.161 grad(E)=12.923 E(BOND)=774.676 E(ANGL)=602.469 | | E(DIHE)=2628.986 E(IMPR)=157.699 E(VDW )=-1991.339 E(ELEC)=-23866.750 | | E(HARM)=0.000 E(CDIH)=2.349 E(NOE )=7.641 E(SANI)=80.109 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.959 grad(E)=22.096 E(BOND)=762.827 E(ANGL)=591.489 | | E(DIHE)=2629.412 E(IMPR)=211.361 E(VDW )=-2148.935 E(ELEC)=-23812.952 | | E(HARM)=0.000 E(CDIH)=2.284 E(NOE )=7.500 E(SANI)=80.056 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.707 grad(E)=39.491 E(BOND)=795.541 E(ANGL)=605.889 | | E(DIHE)=2629.688 E(IMPR)=373.356 E(VDW )=-2442.197 E(ELEC)=-23722.784 | | E(HARM)=0.000 E(CDIH)=2.238 E(NOE )=7.260 E(SANI)=80.303 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21805.392 grad(E)=16.452 E(BOND)=767.638 E(ANGL)=586.005 | | E(DIHE)=2629.459 E(IMPR)=187.277 E(VDW )=-2296.943 E(ELEC)=-23768.585 | | E(HARM)=0.000 E(CDIH)=2.252 E(NOE )=7.372 E(SANI)=80.135 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21914.360 grad(E)=11.753 E(BOND)=766.162 E(ANGL)=565.985 | | E(DIHE)=2629.667 E(IMPR)=163.829 E(VDW )=-2378.749 E(ELEC)=-23750.991 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=7.289 E(SANI)=80.228 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21974.220 grad(E)=14.479 E(BOND)=778.033 E(ANGL)=552.796 | | E(DIHE)=2630.111 E(IMPR)=195.063 E(VDW )=-2494.869 E(ELEC)=-23725.121 | | E(HARM)=0.000 E(CDIH)=2.185 E(NOE )=7.180 E(SANI)=80.402 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22132.773 grad(E)=10.605 E(BOND)=788.099 E(ANGL)=524.280 | | E(DIHE)=2630.020 E(IMPR)=159.926 E(VDW )=-2615.940 E(ELEC)=-23708.998 | | E(HARM)=0.000 E(CDIH)=2.150 E(NOE )=7.023 E(SANI)=80.667 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.896 grad(E)=12.954 E(BOND)=803.283 E(ANGL)=526.188 | | E(DIHE)=2630.119 E(IMPR)=168.825 E(VDW )=-2663.991 E(ELEC)=-23702.255 | | E(HARM)=0.000 E(CDIH)=2.167 E(NOE )=6.965 E(SANI)=80.802 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22105.677 grad(E)=37.494 E(BOND)=797.925 E(ANGL)=499.059 | | E(DIHE)=2628.094 E(IMPR)=338.053 E(VDW )=-2767.517 E(ELEC)=-23691.230 | | E(HARM)=0.000 E(CDIH)=2.017 E(NOE )=6.833 E(SANI)=81.089 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22206.509 grad(E)=15.556 E(BOND)=796.675 E(ANGL)=509.273 | | E(DIHE)=2629.194 E(IMPR)=175.747 E(VDW )=-2709.759 E(ELEC)=-23697.550 | | E(HARM)=0.000 E(CDIH)=2.097 E(NOE )=6.905 E(SANI)=80.909 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22302.429 grad(E)=11.194 E(BOND)=781.265 E(ANGL)=491.550 | | E(DIHE)=2628.605 E(IMPR)=155.888 E(VDW )=-2757.607 E(ELEC)=-23691.989 | | E(HARM)=0.000 E(CDIH)=1.992 E(NOE )=6.857 E(SANI)=81.010 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22369.477 grad(E)=12.138 E(BOND)=776.279 E(ANGL)=492.905 | | E(DIHE)=2627.855 E(IMPR)=162.860 E(VDW )=-2837.274 E(ELEC)=-23681.981 | | E(HARM)=0.000 E(CDIH)=1.828 E(NOE )=6.783 E(SANI)=81.268 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22486.184 grad(E)=11.023 E(BOND)=753.571 E(ANGL)=495.433 | | E(DIHE)=2626.903 E(IMPR)=148.896 E(VDW )=-2941.367 E(ELEC)=-23659.850 | | E(HARM)=0.000 E(CDIH)=1.877 E(NOE )=6.752 E(SANI)=81.601 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.146 grad(E)=13.237 E(BOND)=750.247 E(ANGL)=499.668 | | E(DIHE)=2626.689 E(IMPR)=162.776 E(VDW )=-2966.617 E(ELEC)=-23654.242 | | E(HARM)=0.000 E(CDIH)=1.890 E(NOE )=6.747 E(SANI)=81.695 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-22602.631 grad(E)=20.723 E(BOND)=714.195 E(ANGL)=486.862 | | E(DIHE)=2626.401 E(IMPR)=190.183 E(VDW )=-3085.455 E(ELEC)=-23626.022 | | E(HARM)=0.000 E(CDIH)=2.198 E(NOE )=6.722 E(SANI)=82.285 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22603.349 grad(E)=19.284 E(BOND)=715.620 E(ANGL)=486.260 | | E(DIHE)=2626.411 E(IMPR)=182.476 E(VDW )=-3077.124 E(ELEC)=-23628.125 | | E(HARM)=0.000 E(CDIH)=2.173 E(NOE )=6.722 E(SANI)=82.238 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-22726.279 grad(E)=10.874 E(BOND)=702.657 E(ANGL)=491.516 | | E(DIHE)=2626.203 E(IMPR)=147.867 E(VDW )=-3185.757 E(ELEC)=-23600.809 | | E(HARM)=0.000 E(CDIH)=2.498 E(NOE )=6.723 E(SANI)=82.823 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22727.338 grad(E)=11.685 E(BOND)=702.945 E(ANGL)=493.899 | | E(DIHE)=2626.195 E(IMPR)=151.667 E(VDW )=-3196.180 E(ELEC)=-23598.011 | | E(HARM)=0.000 E(CDIH)=2.536 E(NOE )=6.725 E(SANI)=82.886 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-22806.497 grad(E)=9.996 E(BOND)=691.513 E(ANGL)=479.179 | | E(DIHE)=2626.210 E(IMPR)=142.877 E(VDW )=-3251.427 E(ELEC)=-23587.124 | | E(HARM)=0.000 E(CDIH)=2.510 E(NOE )=6.708 E(SANI)=83.057 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-22972.658 grad(E)=11.719 E(BOND)=692.464 E(ANGL)=479.338 | | E(DIHE)=2627.148 E(IMPR)=156.224 E(VDW )=-3485.313 E(ELEC)=-23535.765 | | E(HARM)=0.000 E(CDIH)=2.507 E(NOE )=6.695 E(SANI)=84.043 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22817.878 grad(E)=48.649 E(BOND)=708.969 E(ANGL)=527.149 | | E(DIHE)=2625.970 E(IMPR)=494.918 E(VDW )=-3793.192 E(ELEC)=-23476.235 | | E(HARM)=0.000 E(CDIH)=2.500 E(NOE )=6.638 E(SANI)=85.406 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-23064.739 grad(E)=17.741 E(BOND)=684.427 E(ANGL)=475.323 | | E(DIHE)=2626.288 E(IMPR)=176.552 E(VDW )=-3607.290 E(ELEC)=-23513.665 | | E(HARM)=0.000 E(CDIH)=2.473 E(NOE )=6.659 E(SANI)=84.495 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-23170.734 grad(E)=9.624 E(BOND)=683.505 E(ANGL)=488.776 | | E(DIHE)=2625.370 E(IMPR)=153.525 E(VDW )=-3721.537 E(ELEC)=-23494.469 | | E(HARM)=0.000 E(CDIH)=2.478 E(NOE )=6.609 E(SANI)=85.010 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-23173.269 grad(E)=10.598 E(BOND)=685.629 E(ANGL)=494.823 | | E(DIHE)=2625.287 E(IMPR)=159.042 E(VDW )=-3741.281 E(ELEC)=-23490.966 | | E(HARM)=0.000 E(CDIH)=2.482 E(NOE )=6.602 E(SANI)=85.112 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-23228.394 grad(E)=8.140 E(BOND)=678.032 E(ANGL)=491.082 | | E(DIHE)=2625.234 E(IMPR)=148.529 E(VDW )=-3778.174 E(ELEC)=-23487.477 | | E(HARM)=0.000 E(CDIH)=2.520 E(NOE )=6.569 E(SANI)=85.292 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-23256.501 grad(E)=10.753 E(BOND)=673.206 E(ANGL)=493.053 | | E(DIHE)=2625.205 E(IMPR)=167.386 E(VDW )=-3827.515 E(ELEC)=-23482.507 | | E(HARM)=0.000 E(CDIH)=2.580 E(NOE )=6.528 E(SANI)=85.561 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-23354.747 grad(E)=12.193 E(BOND)=663.888 E(ANGL)=491.442 | | E(DIHE)=2625.062 E(IMPR)=165.114 E(VDW )=-3924.840 E(ELEC)=-23470.468 | | E(HARM)=0.000 E(CDIH)=2.687 E(NOE )=6.497 E(SANI)=85.871 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-23358.047 grad(E)=14.530 E(BOND)=665.433 E(ANGL)=495.378 | | E(DIHE)=2625.075 E(IMPR)=174.126 E(VDW )=-3945.454 E(ELEC)=-23467.768 | | E(HARM)=0.000 E(CDIH)=2.721 E(NOE )=6.494 E(SANI)=85.949 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-23356.286 grad(E)=23.295 E(BOND)=676.404 E(ANGL)=517.384 | | E(DIHE)=2625.952 E(IMPR)=230.473 E(VDW )=-4050.448 E(ELEC)=-23451.638 | | E(HARM)=0.000 E(CDIH)=2.798 E(NOE )=6.528 E(SANI)=86.261 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-23408.435 grad(E)=9.901 E(BOND)=666.547 E(ANGL)=501.938 | | E(DIHE)=2625.468 E(IMPR)=160.716 E(VDW )=-3998.580 E(ELEC)=-23459.872 | | E(HARM)=0.000 E(CDIH)=2.751 E(NOE )=6.505 E(SANI)=86.091 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-23447.683 grad(E)=8.635 E(BOND)=659.002 E(ANGL)=493.044 | | E(DIHE)=2625.675 E(IMPR)=153.812 E(VDW )=-4019.225 E(ELEC)=-23455.238 | | E(HARM)=0.000 E(CDIH)=2.670 E(NOE )=6.531 E(SANI)=86.046 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-23534.030 grad(E)=9.692 E(BOND)=653.876 E(ANGL)=483.789 | | E(DIHE)=2627.032 E(IMPR)=152.417 E(VDW )=-4113.790 E(ELEC)=-23432.284 | | E(HARM)=0.000 E(CDIH)=2.321 E(NOE )=6.685 E(SANI)=85.925 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-23502.565 grad(E)=28.281 E(BOND)=668.614 E(ANGL)=479.490 | | E(DIHE)=2627.538 E(IMPR)=277.586 E(VDW )=-4251.176 E(ELEC)=-23399.529 | | E(HARM)=0.000 E(CDIH)=2.437 E(NOE )=7.002 E(SANI)=85.473 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-23589.694 grad(E)=11.960 E(BOND)=654.883 E(ANGL)=475.029 | | E(DIHE)=2627.192 E(IMPR)=152.360 E(VDW )=-4176.135 E(ELEC)=-23417.903 | | E(HARM)=0.000 E(CDIH)=2.367 E(NOE )=6.818 E(SANI)=85.695 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-23637.322 grad(E)=13.248 E(BOND)=658.136 E(ANGL)=467.918 | | E(DIHE)=2627.536 E(IMPR)=162.929 E(VDW )=-4244.495 E(ELEC)=-23404.279 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=6.973 E(SANI)=85.423 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-23638.312 grad(E)=11.631 E(BOND)=657.151 E(ANGL)=467.992 | | E(DIHE)=2627.483 E(IMPR)=156.244 E(VDW )=-4236.112 E(ELEC)=-23405.992 | | E(HARM)=0.000 E(CDIH)=2.516 E(NOE )=6.953 E(SANI)=85.454 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0000 ----------------------- | Etotal =-23708.277 grad(E)=7.609 E(BOND)=663.855 E(ANGL)=465.860 | | E(DIHE)=2627.437 E(IMPR)=137.868 E(VDW )=-4303.319 E(ELEC)=-23395.001 | | E(HARM)=0.000 E(CDIH)=2.703 E(NOE )=7.089 E(SANI)=85.230 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-23731.293 grad(E)=8.810 E(BOND)=678.876 E(ANGL)=475.059 | | E(DIHE)=2627.509 E(IMPR)=143.892 E(VDW )=-4367.823 E(ELEC)=-23383.998 | | E(HARM)=0.000 E(CDIH)=2.911 E(NOE )=7.231 E(SANI)=85.050 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-23813.686 grad(E)=7.714 E(BOND)=690.102 E(ANGL)=468.169 | | E(DIHE)=2627.746 E(IMPR)=138.131 E(VDW )=-4460.244 E(ELEC)=-23372.672 | | E(HARM)=0.000 E(CDIH)=2.789 E(NOE )=7.358 E(SANI)=84.937 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-23866.540 grad(E)=13.416 E(BOND)=731.338 E(ANGL)=480.460 | | E(DIHE)=2628.444 E(IMPR)=160.646 E(VDW )=-4609.028 E(ELEC)=-23353.485 | | E(HARM)=0.000 E(CDIH)=2.640 E(NOE )=7.595 E(SANI)=84.851 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-23724.155 grad(E)=41.937 E(BOND)=818.318 E(ANGL)=523.029 | | E(DIHE)=2630.444 E(IMPR)=378.338 E(VDW )=-4851.171 E(ELEC)=-23318.614 | | E(HARM)=0.000 E(CDIH)=2.587 E(NOE )=7.978 E(SANI)=84.937 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-23910.690 grad(E)=11.249 E(BOND)=754.071 E(ANGL)=488.980 | | E(DIHE)=2629.046 E(IMPR)=153.767 E(VDW )=-4689.444 E(ELEC)=-23342.280 | | E(HARM)=0.000 E(CDIH)=2.611 E(NOE )=7.711 E(SANI)=84.849 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0000 ----------------------- | Etotal =-23964.465 grad(E)=9.321 E(BOND)=761.183 E(ANGL)=487.215 | | E(DIHE)=2629.246 E(IMPR)=144.031 E(VDW )=-4748.482 E(ELEC)=-23332.925 | | E(HARM)=0.000 E(CDIH)=2.645 E(NOE )=7.775 E(SANI)=84.846 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-24050.574 grad(E)=10.840 E(BOND)=809.827 E(ANGL)=507.922 | | E(DIHE)=2630.314 E(IMPR)=159.898 E(VDW )=-4955.732 E(ELEC)=-23298.609 | | E(HARM)=0.000 E(CDIH)=2.800 E(NOE )=8.046 E(SANI)=84.960 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-24114.913 grad(E)=17.016 E(BOND)=842.672 E(ANGL)=534.043 | | E(DIHE)=2631.295 E(IMPR)=198.887 E(VDW )=-5173.301 E(ELEC)=-23245.143 | | E(HARM)=0.000 E(CDIH)=3.158 E(NOE )=8.343 E(SANI)=85.133 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-24132.921 grad(E)=11.589 E(BOND)=827.392 E(ANGL)=520.340 | | E(DIHE)=2630.944 E(IMPR)=159.779 E(VDW )=-5105.413 E(ELEC)=-23262.284 | | E(HARM)=0.000 E(CDIH)=3.033 E(NOE )=8.240 E(SANI)=85.048 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-24178.578 grad(E)=20.894 E(BOND)=830.985 E(ANGL)=527.445 | | E(DIHE)=2631.314 E(IMPR)=197.228 E(VDW )=-5247.636 E(ELEC)=-23214.638 | | E(HARM)=0.000 E(CDIH)=3.197 E(NOE )=8.408 E(SANI)=85.120 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-24189.937 grad(E)=14.342 E(BOND)=827.491 E(ANGL)=522.635 | | E(DIHE)=2631.159 E(IMPR)=166.003 E(VDW )=-5204.423 E(ELEC)=-23229.381 | | E(HARM)=0.000 E(CDIH)=3.142 E(NOE )=8.352 E(SANI)=85.086 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-24266.051 grad(E)=8.339 E(BOND)=826.108 E(ANGL)=525.590 | | E(DIHE)=2631.677 E(IMPR)=147.692 E(VDW )=-5302.468 E(ELEC)=-23191.422 | | E(HARM)=0.000 E(CDIH)=3.194 E(NOE )=8.456 E(SANI)=85.121 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-24275.543 grad(E)=9.506 E(BOND)=829.663 E(ANGL)=531.569 | | E(DIHE)=2632.019 E(IMPR)=157.005 E(VDW )=-5350.282 E(ELEC)=-23172.422 | | E(HARM)=0.000 E(CDIH)=3.228 E(NOE )=8.519 E(SANI)=85.157 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-24334.978 grad(E)=8.065 E(BOND)=817.732 E(ANGL)=521.175 | | E(DIHE)=2632.251 E(IMPR)=149.685 E(VDW )=-5409.491 E(ELEC)=-23143.180 | | E(HARM)=0.000 E(CDIH)=3.154 E(NOE )=8.554 E(SANI)=85.140 | ------------------------------------------------------------------------------- NBONDS: found 781957 intra-atom interactions --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-24414.940 grad(E)=11.356 E(BOND)=807.654 E(ANGL)=520.995 | | E(DIHE)=2633.254 E(IMPR)=165.110 E(VDW )=-5587.057 E(ELEC)=-23051.795 | | E(HARM)=0.000 E(CDIH)=2.980 E(NOE )=8.723 E(SANI)=85.198 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-24347.696 grad(E)=37.705 E(BOND)=785.852 E(ANGL)=522.834 | | E(DIHE)=2633.108 E(IMPR)=352.850 E(VDW )=-5810.897 E(ELEC)=-22929.047 | | E(HARM)=0.000 E(CDIH)=3.269 E(NOE )=9.031 E(SANI)=85.302 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-24470.799 grad(E)=14.404 E(BOND)=792.706 E(ANGL)=516.017 | | E(DIHE)=2633.121 E(IMPR)=171.765 E(VDW )=-5678.850 E(ELEC)=-23002.689 | | E(HARM)=0.000 E(CDIH)=3.091 E(NOE )=8.829 E(SANI)=85.210 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-24547.461 grad(E)=9.677 E(BOND)=774.673 E(ANGL)=510.021 | | E(DIHE)=2633.378 E(IMPR)=161.418 E(VDW )=-5769.893 E(ELEC)=-22954.527 | | E(HARM)=0.000 E(CDIH)=3.309 E(NOE )=8.953 E(SANI)=85.207 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-24559.957 grad(E)=12.050 E(BOND)=769.022 E(ANGL)=511.478 | | E(DIHE)=2633.585 E(IMPR)=176.898 E(VDW )=-5822.958 E(ELEC)=-22925.692 | | E(HARM)=0.000 E(CDIH)=3.448 E(NOE )=9.037 E(SANI)=85.226 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-24646.579 grad(E)=7.932 E(BOND)=755.730 E(ANGL)=513.039 | | E(DIHE)=2633.595 E(IMPR)=151.098 E(VDW )=-5922.418 E(ELEC)=-22875.754 | | E(HARM)=0.000 E(CDIH)=3.732 E(NOE )=9.205 E(SANI)=85.193 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-24666.436 grad(E)=9.335 E(BOND)=754.722 E(ANGL)=523.373 | | E(DIHE)=2633.683 E(IMPR)=156.798 E(VDW )=-5995.780 E(ELEC)=-22837.756 | | E(HARM)=0.000 E(CDIH)=3.967 E(NOE )=9.351 E(SANI)=85.207 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-24766.947 grad(E)=11.340 E(BOND)=741.707 E(ANGL)=528.218 | | E(DIHE)=2633.315 E(IMPR)=160.021 E(VDW )=-6150.017 E(ELEC)=-22778.718 | | E(HARM)=0.000 E(CDIH)=3.871 E(NOE )=9.557 E(SANI)=85.099 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-24787.807 grad(E)=18.194 E(BOND)=742.865 E(ANGL)=543.392 | | E(DIHE)=2633.158 E(IMPR)=187.608 E(VDW )=-6256.503 E(ELEC)=-22736.932 | | E(HARM)=0.000 E(CDIH)=3.820 E(NOE )=9.720 E(SANI)=85.064 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-24864.566 grad(E)=15.325 E(BOND)=773.651 E(ANGL)=608.719 | | E(DIHE)=2633.840 E(IMPR)=176.683 E(VDW )=-6533.504 E(ELEC)=-22623.083 | | E(HARM)=0.000 E(CDIH)=3.764 E(NOE )=10.185 E(SANI)=85.180 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-24876.491 grad(E)=10.104 E(BOND)=760.741 E(ANGL)=586.444 | | E(DIHE)=2633.620 E(IMPR)=158.049 E(VDW )=-6460.670 E(ELEC)=-22653.622 | | E(HARM)=0.000 E(CDIH)=3.769 E(NOE )=10.049 E(SANI)=85.128 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-24926.248 grad(E)=8.579 E(BOND)=758.333 E(ANGL)=582.674 | | E(DIHE)=2633.796 E(IMPR)=152.570 E(VDW )=-6528.993 E(ELEC)=-22623.744 | | E(HARM)=0.000 E(CDIH)=3.782 E(NOE )=10.108 E(SANI)=85.227 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-25031.222 grad(E)=11.670 E(BOND)=779.546 E(ANGL)=593.926 | | E(DIHE)=2635.300 E(IMPR)=179.914 E(VDW )=-6835.126 E(ELEC)=-22484.900 | | E(HARM)=0.000 E(CDIH)=3.848 E(NOE )=10.454 E(SANI)=85.816 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-25107.228 grad(E)=17.396 E(BOND)=816.284 E(ANGL)=613.702 | | E(DIHE)=2637.474 E(IMPR)=218.212 E(VDW )=-7184.967 E(ELEC)=-22309.442 | | E(HARM)=0.000 E(CDIH)=4.022 E(NOE )=10.702 E(SANI)=86.787 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25133.373 grad(E)=10.925 E(BOND)=795.830 E(ANGL)=600.529 | | E(DIHE)=2636.695 E(IMPR)=171.246 E(VDW )=-7070.250 E(ELEC)=-22368.407 | | E(HARM)=0.000 E(CDIH)=3.953 E(NOE )=10.604 E(SANI)=86.426 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25199.162 grad(E)=19.986 E(BOND)=790.099 E(ANGL)=597.078 | | E(DIHE)=2636.815 E(IMPR)=208.237 E(VDW )=-7266.498 E(ELEC)=-22266.350 | | E(HARM)=0.000 E(CDIH)=4.030 E(NOE )=10.589 E(SANI)=86.836 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25204.011 grad(E)=15.709 E(BOND)=789.197 E(ANGL)=595.636 | | E(DIHE)=2636.742 E(IMPR)=187.068 E(VDW )=-7226.489 E(ELEC)=-22287.505 | | E(HARM)=0.000 E(CDIH)=4.008 E(NOE )=10.589 E(SANI)=86.743 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-25298.598 grad(E)=7.957 E(BOND)=784.764 E(ANGL)=601.811 | | E(DIHE)=2637.116 E(IMPR)=163.342 E(VDW )=-7385.537 E(ELEC)=-22201.813 | | E(HARM)=0.000 E(CDIH)=4.113 E(NOE )=10.588 E(SANI)=87.016 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25310.524 grad(E)=9.047 E(BOND)=788.644 E(ANGL)=612.300 | | E(DIHE)=2637.457 E(IMPR)=171.253 E(VDW )=-7463.317 E(ELEC)=-22158.829 | | E(HARM)=0.000 E(CDIH)=4.196 E(NOE )=10.596 E(SANI)=87.177 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-25372.708 grad(E)=7.366 E(BOND)=776.393 E(ANGL)=609.435 | | E(DIHE)=2637.104 E(IMPR)=162.285 E(VDW )=-7550.447 E(ELEC)=-22109.412 | | E(HARM)=0.000 E(CDIH)=4.178 E(NOE )=10.631 E(SANI)=87.125 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-25458.845 grad(E)=11.114 E(BOND)=763.736 E(ANGL)=631.401 | | E(DIHE)=2636.687 E(IMPR)=177.183 E(VDW )=-7817.348 E(ELEC)=-21952.490 | | E(HARM)=0.000 E(CDIH)=4.167 E(NOE )=10.786 E(SANI)=87.031 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-25449.176 grad(E)=33.855 E(BOND)=761.257 E(ANGL)=625.981 | | E(DIHE)=2637.958 E(IMPR)=322.474 E(VDW )=-8133.419 E(ELEC)=-21765.373 | | E(HARM)=0.000 E(CDIH)=4.076 E(NOE )=10.930 E(SANI)=86.940 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-25530.358 grad(E)=15.479 E(BOND)=755.078 E(ANGL)=622.304 | | E(DIHE)=2637.241 E(IMPR)=188.125 E(VDW )=-7973.031 E(ELEC)=-21861.990 | | E(HARM)=0.000 E(CDIH)=4.108 E(NOE )=10.842 E(SANI)=86.965 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-25625.762 grad(E)=9.708 E(BOND)=750.648 E(ANGL)=608.019 | | E(DIHE)=2638.968 E(IMPR)=173.114 E(VDW )=-8123.152 E(ELEC)=-21775.337 | | E(HARM)=0.000 E(CDIH)=4.098 E(NOE )=10.897 E(SANI)=86.983 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25637.843 grad(E)=12.366 E(BOND)=754.321 E(ANGL)=606.126 | | E(DIHE)=2639.903 E(IMPR)=188.195 E(VDW )=-8196.579 E(ELEC)=-21731.857 | | E(HARM)=0.000 E(CDIH)=4.101 E(NOE )=10.936 E(SANI)=87.010 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-25738.730 grad(E)=7.753 E(BOND)=751.121 E(ANGL)=595.148 | | E(DIHE)=2641.787 E(IMPR)=163.469 E(VDW )=-8346.707 E(ELEC)=-21646.132 | | E(HARM)=0.000 E(CDIH)=4.261 E(NOE )=11.048 E(SANI)=87.275 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25767.173 grad(E)=9.717 E(BOND)=760.540 E(ANGL)=596.446 | | E(DIHE)=2643.659 E(IMPR)=174.270 E(VDW )=-8474.264 E(ELEC)=-21570.966 | | E(HARM)=0.000 E(CDIH)=4.420 E(NOE )=11.170 E(SANI)=87.552 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-25850.089 grad(E)=12.892 E(BOND)=750.166 E(ANGL)=595.121 | | E(DIHE)=2644.228 E(IMPR)=179.387 E(VDW )=-8661.027 E(ELEC)=-21462.292 | | E(HARM)=0.000 E(CDIH)=4.699 E(NOE )=11.388 E(SANI)=88.241 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25850.196 grad(E)=13.367 E(BOND)=750.353 E(ANGL)=595.668 | | E(DIHE)=2644.256 E(IMPR)=181.211 E(VDW )=-8667.792 E(ELEC)=-21458.268 | | E(HARM)=0.000 E(CDIH)=4.711 E(NOE )=11.397 E(SANI)=88.269 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-25874.986 grad(E)=17.664 E(BOND)=758.727 E(ANGL)=613.967 | | E(DIHE)=2643.561 E(IMPR)=203.839 E(VDW )=-8851.981 E(ELEC)=-21348.638 | | E(HARM)=0.000 E(CDIH)=4.869 E(NOE )=11.585 E(SANI)=89.085 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25899.039 grad(E)=8.870 E(BOND)=751.531 E(ANGL)=602.370 | | E(DIHE)=2643.777 E(IMPR)=169.245 E(VDW )=-8777.303 E(ELEC)=-21393.688 | | E(HARM)=0.000 E(CDIH)=4.794 E(NOE )=11.501 E(SANI)=88.734 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-25934.906 grad(E)=6.790 E(BOND)=748.481 E(ANGL)=596.157 | | E(DIHE)=2643.531 E(IMPR)=161.326 E(VDW )=-8818.448 E(ELEC)=-21370.945 | | E(HARM)=0.000 E(CDIH)=4.653 E(NOE )=11.463 E(SANI)=88.876 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-25972.135 grad(E)=7.633 E(BOND)=751.385 E(ANGL)=594.239 | | E(DIHE)=2643.066 E(IMPR)=166.612 E(VDW )=-8917.914 E(ELEC)=-21314.543 | | E(HARM)=0.000 E(CDIH)=4.342 E(NOE )=11.391 E(SANI)=89.287 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-26039.415 grad(E)=7.011 E(BOND)=752.503 E(ANGL)=578.454 | | E(DIHE)=2643.495 E(IMPR)=163.611 E(VDW )=-9037.684 E(ELEC)=-21245.073 | | E(HARM)=0.000 E(CDIH)=4.295 E(NOE )=11.384 E(SANI)=89.600 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26042.049 grad(E)=8.513 E(BOND)=755.505 E(ANGL)=577.901 | | E(DIHE)=2643.648 E(IMPR)=169.653 E(VDW )=-9065.712 E(ELEC)=-21228.409 | | E(HARM)=0.000 E(CDIH)=4.287 E(NOE )=11.389 E(SANI)=89.688 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-26066.875 grad(E)=18.031 E(BOND)=768.773 E(ANGL)=576.423 | | E(DIHE)=2645.065 E(IMPR)=202.830 E(VDW )=-9231.006 E(ELEC)=-21135.130 | | E(HARM)=0.000 E(CDIH)=4.563 E(NOE )=11.472 E(SANI)=90.135 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26084.556 grad(E)=10.448 E(BOND)=760.226 E(ANGL)=573.274 | | E(DIHE)=2644.471 E(IMPR)=170.575 E(VDW )=-9167.258 E(ELEC)=-21171.668 | | E(HARM)=0.000 E(CDIH)=4.448 E(NOE )=11.433 E(SANI)=89.944 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-26118.656 grad(E)=9.190 E(BOND)=767.827 E(ANGL)=573.654 | | E(DIHE)=2644.665 E(IMPR)=174.442 E(VDW )=-9263.107 E(ELEC)=-21122.305 | | E(HARM)=0.000 E(CDIH)=4.565 E(NOE )=11.407 E(SANI)=90.194 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26120.056 grad(E)=7.525 E(BOND)=765.851 E(ANGL)=572.833 | | E(DIHE)=2644.627 E(IMPR)=168.484 E(VDW )=-9247.485 E(ELEC)=-21130.470 | | E(HARM)=0.000 E(CDIH)=4.544 E(NOE )=11.410 E(SANI)=90.149 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-26151.612 grad(E)=5.655 E(BOND)=765.018 E(ANGL)=571.004 | | E(DIHE)=2644.489 E(IMPR)=162.217 E(VDW )=-9287.399 E(ELEC)=-21113.089 | | E(HARM)=0.000 E(CDIH)=4.527 E(NOE )=11.379 E(SANI)=90.240 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26184.178 grad(E)=5.719 E(BOND)=775.606 E(ANGL)=580.726 | | E(DIHE)=2644.472 E(IMPR)=161.949 E(VDW )=-9383.241 E(ELEC)=-21070.042 | | E(HARM)=0.000 E(CDIH)=4.497 E(NOE )=11.323 E(SANI)=90.532 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26226.312 grad(E)=9.117 E(BOND)=773.844 E(ANGL)=574.610 | | E(DIHE)=2644.445 E(IMPR)=168.701 E(VDW )=-9465.461 E(ELEC)=-21029.083 | | E(HARM)=0.000 E(CDIH)=4.482 E(NOE )=11.482 E(SANI)=90.669 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26226.854 grad(E)=10.241 E(BOND)=774.548 E(ANGL)=575.061 | | E(DIHE)=2644.460 E(IMPR)=171.955 E(VDW )=-9475.667 E(ELEC)=-21023.890 | | E(HARM)=0.000 E(CDIH)=4.482 E(NOE )=11.503 E(SANI)=90.693 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-26242.855 grad(E)=11.098 E(BOND)=783.081 E(ANGL)=585.641 | | E(DIHE)=2644.081 E(IMPR)=177.152 E(VDW )=-9558.471 E(ELEC)=-20981.389 | | E(HARM)=0.000 E(CDIH)=4.476 E(NOE )=11.694 E(SANI)=90.879 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26253.128 grad(E)=5.721 E(BOND)=777.932 E(ANGL)=579.083 | | E(DIHE)=2644.187 E(IMPR)=163.625 E(VDW )=-9527.100 E(ELEC)=-20997.740 | | E(HARM)=0.000 E(CDIH)=4.474 E(NOE )=11.617 E(SANI)=90.793 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-26267.399 grad(E)=4.631 E(BOND)=773.627 E(ANGL)=577.813 | | E(DIHE)=2644.270 E(IMPR)=161.386 E(VDW )=-9541.639 E(ELEC)=-20989.801 | | E(HARM)=0.000 E(CDIH)=4.501 E(NOE )=11.661 E(SANI)=90.782 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26285.735 grad(E)=6.635 E(BOND)=764.245 E(ANGL)=577.751 | | E(DIHE)=2644.566 E(IMPR)=170.908 E(VDW )=-9584.344 E(ELEC)=-20966.014 | | E(HARM)=0.000 E(CDIH)=4.586 E(NOE )=11.799 E(SANI)=90.767 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-26324.389 grad(E)=5.374 E(BOND)=746.443 E(ANGL)=581.533 | | E(DIHE)=2645.121 E(IMPR)=166.253 E(VDW )=-9637.661 E(ELEC)=-20933.508 | | E(HARM)=0.000 E(CDIH)=4.657 E(NOE )=12.004 E(SANI)=90.768 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26325.744 grad(E)=6.397 E(BOND)=744.210 E(ANGL)=584.055 | | E(DIHE)=2645.272 E(IMPR)=168.741 E(VDW )=-9649.335 E(ELEC)=-20926.189 | | E(HARM)=0.000 E(CDIH)=4.675 E(NOE )=12.054 E(SANI)=90.773 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-26305.877 grad(E)=20.661 E(BOND)=723.377 E(ANGL)=586.966 | | E(DIHE)=2644.559 E(IMPR)=222.290 E(VDW )=-9699.368 E(ELEC)=-20891.407 | | E(HARM)=0.000 E(CDIH)=4.470 E(NOE )=12.265 E(SANI)=90.970 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26340.270 grad(E)=7.254 E(BOND)=734.555 E(ANGL)=584.119 | | E(DIHE)=2644.983 E(IMPR)=170.416 E(VDW )=-9669.408 E(ELEC)=-20912.506 | | E(HARM)=0.000 E(CDIH)=4.592 E(NOE )=12.133 E(SANI)=90.846 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26364.879 grad(E)=5.265 E(BOND)=722.428 E(ANGL)=582.275 | | E(DIHE)=2644.769 E(IMPR)=166.023 E(VDW )=-9691.335 E(ELEC)=-20896.725 | | E(HARM)=0.000 E(CDIH)=4.481 E(NOE )=12.226 E(SANI)=90.978 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-26387.962 grad(E)=5.147 E(BOND)=703.827 E(ANGL)=588.117 | | E(DIHE)=2644.430 E(IMPR)=167.908 E(VDW )=-9739.512 E(ELEC)=-20860.756 | | E(HARM)=0.000 E(CDIH)=4.251 E(NOE )=12.460 E(SANI)=91.312 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26414.903 grad(E)=5.494 E(BOND)=693.574 E(ANGL)=585.398 | | E(DIHE)=2644.077 E(IMPR)=167.096 E(VDW )=-9770.139 E(ELEC)=-20843.119 | | E(HARM)=0.000 E(CDIH)=4.166 E(NOE )=12.499 E(SANI)=91.545 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26415.805 grad(E)=6.571 E(BOND)=692.095 E(ANGL)=585.749 | | E(DIHE)=2644.014 E(IMPR)=169.978 E(VDW )=-9776.652 E(ELEC)=-20839.248 | | E(HARM)=0.000 E(CDIH)=4.149 E(NOE )=12.509 E(SANI)=91.601 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-26417.027 grad(E)=13.594 E(BOND)=687.435 E(ANGL)=588.221 | | E(DIHE)=2644.046 E(IMPR)=190.469 E(VDW )=-9813.686 E(ELEC)=-20822.054 | | E(HARM)=0.000 E(CDIH)=4.154 E(NOE )=12.498 E(SANI)=91.892 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26430.039 grad(E)=6.217 E(BOND)=688.604 E(ANGL)=585.637 | | E(DIHE)=2644.007 E(IMPR)=169.655 E(VDW )=-9795.872 E(ELEC)=-20830.462 | | E(HARM)=0.000 E(CDIH)=4.148 E(NOE )=12.501 E(SANI)=91.742 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26449.558 grad(E)=4.014 E(BOND)=685.533 E(ANGL)=586.312 | | E(DIHE)=2644.169 E(IMPR)=165.982 E(VDW )=-9820.191 E(ELEC)=-20819.956 | | E(HARM)=0.000 E(CDIH)=4.220 E(NOE )=12.505 E(SANI)=91.867 | ------------------------------------------------------------------------------- NBONDS: found 774679 intra-atom interactions --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26455.559 grad(E)=5.242 E(BOND)=684.622 E(ANGL)=589.223 | | E(DIHE)=2644.345 E(IMPR)=170.156 E(VDW )=-9842.644 E(ELEC)=-20810.063 | | E(HARM)=0.000 E(CDIH)=4.295 E(NOE )=12.512 E(SANI)=91.994 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-26481.649 grad(E)=3.899 E(BOND)=682.498 E(ANGL)=590.938 | | E(DIHE)=2644.386 E(IMPR)=166.576 E(VDW )=-9876.968 E(ELEC)=-20797.988 | | E(HARM)=0.000 E(CDIH)=4.293 E(NOE )=12.466 E(SANI)=92.151 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26489.785 grad(E)=5.671 E(BOND)=684.357 E(ANGL)=596.119 | | E(DIHE)=2644.486 E(IMPR)=171.380 E(VDW )=-9908.687 E(ELEC)=-20786.488 | | E(HARM)=0.000 E(CDIH)=4.299 E(NOE )=12.429 E(SANI)=92.320 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-26486.662 grad(E)=16.675 E(BOND)=689.757 E(ANGL)=599.341 | | E(DIHE)=2644.523 E(IMPR)=203.200 E(VDW )=-9954.497 E(ELEC)=-20777.772 | | E(HARM)=0.000 E(CDIH)=4.015 E(NOE )=12.162 E(SANI)=92.609 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-26506.161 grad(E)=7.509 E(BOND)=685.107 E(ANGL)=595.546 | | E(DIHE)=2644.482 E(IMPR)=173.293 E(VDW )=-9931.164 E(ELEC)=-20782.327 | | E(HARM)=0.000 E(CDIH)=4.159 E(NOE )=12.297 E(SANI)=92.445 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-26527.175 grad(E)=4.066 E(BOND)=687.104 E(ANGL)=595.284 | | E(DIHE)=2644.062 E(IMPR)=167.370 E(VDW )=-9949.555 E(ELEC)=-20780.171 | | E(HARM)=0.000 E(CDIH)=4.027 E(NOE )=12.142 E(SANI)=92.562 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26529.009 grad(E)=4.754 E(BOND)=688.900 E(ANGL)=596.523 | | E(DIHE)=2643.906 E(IMPR)=168.819 E(VDW )=-9956.521 E(ELEC)=-20779.313 | | E(HARM)=0.000 E(CDIH)=3.977 E(NOE )=12.083 E(SANI)=92.617 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-26544.782 grad(E)=3.604 E(BOND)=688.314 E(ANGL)=593.732 | | E(DIHE)=2643.709 E(IMPR)=165.836 E(VDW )=-9971.304 E(ELEC)=-20773.873 | | E(HARM)=0.000 E(CDIH)=4.095 E(NOE )=12.041 E(SANI)=92.667 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26558.254 grad(E)=5.067 E(BOND)=691.525 E(ANGL)=593.574 | | E(DIHE)=2643.348 E(IMPR)=168.058 E(VDW )=-10001.503 E(ELEC)=-20762.376 | | E(HARM)=0.000 E(CDIH)=4.365 E(NOE )=11.958 E(SANI)=92.798 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26552.721 grad(E)=15.080 E(BOND)=702.520 E(ANGL)=589.087 | | E(DIHE)=2643.535 E(IMPR)=195.851 E(VDW )=-10048.330 E(ELEC)=-20745.076 | | E(HARM)=0.000 E(CDIH)=4.676 E(NOE )=11.884 E(SANI)=93.131 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-26571.606 grad(E)=6.363 E(BOND)=695.014 E(ANGL)=589.834 | | E(DIHE)=2643.421 E(IMPR)=168.510 E(VDW )=-10023.262 E(ELEC)=-20754.487 | | E(HARM)=0.000 E(CDIH)=4.502 E(NOE )=11.921 E(SANI)=92.941 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26586.756 grad(E)=4.422 E(BOND)=700.064 E(ANGL)=583.963 | | E(DIHE)=2643.465 E(IMPR)=167.111 E(VDW )=-10040.170 E(ELEC)=-20750.678 | | E(HARM)=0.000 E(CDIH)=4.497 E(NOE )=11.858 E(SANI)=93.133 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26587.038 grad(E)=4.976 E(BOND)=701.114 E(ANGL)=583.325 | | E(DIHE)=2643.476 E(IMPR)=168.363 E(VDW )=-10042.744 E(ELEC)=-20750.082 | | E(HARM)=0.000 E(CDIH)=4.497 E(NOE )=11.849 E(SANI)=93.165 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-26602.195 grad(E)=3.405 E(BOND)=705.039 E(ANGL)=578.620 | | E(DIHE)=2643.767 E(IMPR)=164.509 E(VDW )=-10056.700 E(ELEC)=-20746.964 | | E(HARM)=0.000 E(CDIH)=4.369 E(NOE )=11.819 E(SANI)=93.345 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-26609.526 grad(E)=4.289 E(BOND)=712.806 E(ANGL)=575.125 | | E(DIHE)=2644.195 E(IMPR)=166.290 E(VDW )=-10074.725 E(ELEC)=-20742.803 | | E(HARM)=0.000 E(CDIH)=4.206 E(NOE )=11.784 E(SANI)=93.595 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-26627.711 grad(E)=7.372 E(BOND)=718.628 E(ANGL)=574.613 | | E(DIHE)=2644.493 E(IMPR)=168.571 E(VDW )=-10113.357 E(ELEC)=-20730.435 | | E(HARM)=0.000 E(CDIH)=4.085 E(NOE )=11.793 E(SANI)=93.897 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26627.798 grad(E)=7.909 E(BOND)=719.238 E(ANGL)=574.785 | | E(DIHE)=2644.518 E(IMPR)=169.565 E(VDW )=-10116.176 E(ELEC)=-20729.517 | | E(HARM)=0.000 E(CDIH)=4.077 E(NOE )=11.794 E(SANI)=93.920 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-26647.606 grad(E)=4.097 E(BOND)=728.342 E(ANGL)=579.570 | | E(DIHE)=2644.851 E(IMPR)=163.393 E(VDW )=-10156.537 E(ELEC)=-20717.240 | | E(HARM)=0.000 E(CDIH)=3.998 E(NOE )=11.795 E(SANI)=94.223 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26647.746 grad(E)=4.397 E(BOND)=729.426 E(ANGL)=580.287 | | E(DIHE)=2644.885 E(IMPR)=163.897 E(VDW )=-10160.164 E(ELEC)=-20716.117 | | E(HARM)=0.000 E(CDIH)=3.992 E(NOE )=11.796 E(SANI)=94.252 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-26658.789 grad(E)=3.739 E(BOND)=729.202 E(ANGL)=579.916 | | E(DIHE)=2644.860 E(IMPR)=162.353 E(VDW )=-10173.586 E(ELEC)=-20711.661 | | E(HARM)=0.000 E(CDIH)=4.058 E(NOE )=11.786 E(SANI)=94.283 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-26681.175 grad(E)=5.181 E(BOND)=735.784 E(ANGL)=586.135 | | E(DIHE)=2644.829 E(IMPR)=165.524 E(VDW )=-10232.498 E(ELEC)=-20691.529 | | E(HARM)=0.000 E(CDIH)=4.370 E(NOE )=11.759 E(SANI)=94.452 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-26658.170 grad(E)=19.004 E(BOND)=738.011 E(ANGL)=591.679 | | E(DIHE)=2644.307 E(IMPR)=214.361 E(VDW )=-10302.246 E(ELEC)=-20655.446 | | E(HARM)=0.000 E(CDIH)=4.623 E(NOE )=11.756 E(SANI)=94.785 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-26693.585 grad(E)=6.342 E(BOND)=735.047 E(ANGL)=586.523 | | E(DIHE)=2644.615 E(IMPR)=166.412 E(VDW )=-10258.810 E(ELEC)=-20678.153 | | E(HARM)=0.000 E(CDIH)=4.461 E(NOE )=11.753 E(SANI)=94.568 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-26709.987 grad(E)=4.128 E(BOND)=731.345 E(ANGL)=585.183 | | E(DIHE)=2644.542 E(IMPR)=165.098 E(VDW )=-10285.940 E(ELEC)=-20661.199 | | E(HARM)=0.000 E(CDIH)=4.509 E(NOE )=11.758 E(SANI)=94.717 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26711.893 grad(E)=5.274 E(BOND)=730.311 E(ANGL)=585.431 | | E(DIHE)=2644.519 E(IMPR)=168.550 E(VDW )=-10298.662 E(ELEC)=-20653.128 | | E(HARM)=0.000 E(CDIH)=4.533 E(NOE )=11.763 E(SANI)=94.791 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-26730.225 grad(E)=3.342 E(BOND)=723.741 E(ANGL)=584.367 | | E(DIHE)=2644.455 E(IMPR)=164.864 E(VDW )=-10328.322 E(ELEC)=-20630.614 | | E(HARM)=0.000 E(CDIH)=4.533 E(NOE )=11.787 E(SANI)=94.964 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26734.962 grad(E)=4.235 E(BOND)=720.118 E(ANGL)=585.679 | | E(DIHE)=2644.421 E(IMPR)=167.746 E(VDW )=-10352.396 E(ELEC)=-20611.992 | | E(HARM)=0.000 E(CDIH)=4.538 E(NOE )=11.811 E(SANI)=95.115 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-26755.003 grad(E)=4.837 E(BOND)=710.522 E(ANGL)=583.467 | | E(DIHE)=2644.571 E(IMPR)=168.028 E(VDW )=-10388.560 E(ELEC)=-20584.554 | | E(HARM)=0.000 E(CDIH)=4.513 E(NOE )=11.822 E(SANI)=95.188 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-26758.497 grad(E)=7.350 E(BOND)=706.226 E(ANGL)=583.852 | | E(DIHE)=2644.694 E(IMPR)=173.332 E(VDW )=-10410.793 E(ELEC)=-20567.384 | | E(HARM)=0.000 E(CDIH)=4.501 E(NOE )=11.832 E(SANI)=95.242 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-26766.541 grad(E)=9.207 E(BOND)=699.359 E(ANGL)=587.653 | | E(DIHE)=2645.421 E(IMPR)=183.044 E(VDW )=-10472.336 E(ELEC)=-20521.391 | | E(HARM)=0.000 E(CDIH)=4.508 E(NOE )=11.885 E(SANI)=95.315 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-26772.692 grad(E)=4.726 E(BOND)=701.141 E(ANGL)=585.240 | | E(DIHE)=2645.121 E(IMPR)=171.966 E(VDW )=-10448.171 E(ELEC)=-20539.636 | | E(HARM)=0.000 E(CDIH)=4.503 E(NOE )=11.862 E(SANI)=95.281 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-26782.960 grad(E)=3.946 E(BOND)=699.275 E(ANGL)=584.356 | | E(DIHE)=2645.197 E(IMPR)=170.071 E(VDW )=-10464.075 E(ELEC)=-20529.386 | | E(HARM)=0.000 E(CDIH)=4.489 E(NOE )=11.862 E(SANI)=95.251 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-26801.124 grad(E)=5.195 E(BOND)=696.580 E(ANGL)=586.411 | | E(DIHE)=2645.619 E(IMPR)=173.494 E(VDW )=-10526.083 E(ELEC)=-20488.622 | | E(HARM)=0.000 E(CDIH)=4.445 E(NOE )=11.874 E(SANI)=95.158 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-26818.632 grad(E)=8.018 E(BOND)=700.288 E(ANGL)=589.492 | | E(DIHE)=2645.586 E(IMPR)=178.024 E(VDW )=-10585.976 E(ELEC)=-20456.988 | | E(HARM)=0.000 E(CDIH)=4.081 E(NOE )=11.687 E(SANI)=95.174 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26821.668 grad(E)=5.694 E(BOND)=698.142 E(ANGL)=587.273 | | E(DIHE)=2645.577 E(IMPR)=171.690 E(VDW )=-10569.661 E(ELEC)=-20465.762 | | E(HARM)=0.000 E(CDIH)=4.178 E(NOE )=11.735 E(SANI)=95.161 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-26824.450 grad(E)=11.553 E(BOND)=701.119 E(ANGL)=590.299 | | E(DIHE)=2645.717 E(IMPR)=185.255 E(VDW )=-10609.593 E(ELEC)=-20448.060 | | E(HARM)=0.000 E(CDIH)=3.979 E(NOE )=11.560 E(SANI)=95.274 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26832.681 grad(E)=5.672 E(BOND)=699.041 E(ANGL)=588.075 | | E(DIHE)=2645.644 E(IMPR)=171.163 E(VDW )=-10591.255 E(ELEC)=-20456.272 | | E(HARM)=0.000 E(CDIH)=4.069 E(NOE )=11.638 E(SANI)=95.216 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-26848.573 grad(E)=3.528 E(BOND)=699.762 E(ANGL)=589.093 | | E(DIHE)=2645.470 E(IMPR)=166.263 E(VDW )=-10609.642 E(ELEC)=-20450.331 | | E(HARM)=0.000 E(CDIH)=4.009 E(NOE )=11.507 E(SANI)=95.296 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-26853.162 grad(E)=4.104 E(BOND)=702.309 E(ANGL)=592.216 | | E(DIHE)=2645.350 E(IMPR)=166.986 E(VDW )=-10625.764 E(ELEC)=-20444.994 | | E(HARM)=0.000 E(CDIH)=3.959 E(NOE )=11.397 E(SANI)=95.381 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-26868.902 grad(E)=3.179 E(BOND)=701.249 E(ANGL)=594.690 | | E(DIHE)=2645.313 E(IMPR)=164.430 E(VDW )=-10651.453 E(ELEC)=-20434.002 | | E(HARM)=0.000 E(CDIH)=4.187 E(NOE )=11.326 E(SANI)=95.359 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-26871.845 grad(E)=4.563 E(BOND)=702.119 E(ANGL)=598.285 | | E(DIHE)=2645.304 E(IMPR)=166.336 E(VDW )=-10668.097 E(ELEC)=-20426.772 | | E(HARM)=0.000 E(CDIH)=4.343 E(NOE )=11.282 E(SANI)=95.355 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-26860.397 grad(E)=14.434 E(BOND)=705.415 E(ANGL)=604.145 | | E(DIHE)=2645.295 E(IMPR)=191.328 E(VDW )=-10707.355 E(ELEC)=-20410.179 | | E(HARM)=0.000 E(CDIH)=4.625 E(NOE )=11.167 E(SANI)=95.162 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-26878.993 grad(E)=4.878 E(BOND)=702.544 E(ANGL)=599.540 | | E(DIHE)=2645.289 E(IMPR)=166.370 E(VDW )=-10683.268 E(ELEC)=-20420.428 | | E(HARM)=0.000 E(CDIH)=4.448 E(NOE )=11.236 E(SANI)=95.276 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-26889.860 grad(E)=3.264 E(BOND)=702.989 E(ANGL)=597.772 | | E(DIHE)=2645.214 E(IMPR)=164.396 E(VDW )=-10694.087 E(ELEC)=-20416.906 | | E(HARM)=0.000 E(CDIH)=4.443 E(NOE )=11.172 E(SANI)=95.146 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26893.922 grad(E)=3.885 E(BOND)=704.989 E(ANGL)=597.706 | | E(DIHE)=2645.149 E(IMPR)=166.357 E(VDW )=-10705.621 E(ELEC)=-20413.064 | | E(HARM)=0.000 E(CDIH)=4.440 E(NOE )=11.107 E(SANI)=95.015 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-26907.612 grad(E)=3.272 E(BOND)=704.811 E(ANGL)=592.800 | | E(DIHE)=2645.100 E(IMPR)=165.010 E(VDW )=-10721.154 E(ELEC)=-20404.496 | | E(HARM)=0.000 E(CDIH)=4.331 E(NOE )=11.081 E(SANI)=94.905 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26909.842 grad(E)=4.660 E(BOND)=705.553 E(ANGL)=590.937 | | E(DIHE)=2645.088 E(IMPR)=168.037 E(VDW )=-10730.265 E(ELEC)=-20399.374 | | E(HARM)=0.000 E(CDIH)=4.268 E(NOE )=11.068 E(SANI)=94.845 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-26921.786 grad(E)=8.232 E(BOND)=704.709 E(ANGL)=585.288 | | E(DIHE)=2644.837 E(IMPR)=173.031 E(VDW )=-10760.313 E(ELEC)=-20379.449 | | E(HARM)=0.000 E(CDIH)=4.176 E(NOE )=11.121 E(SANI)=94.814 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26922.580 grad(E)=6.517 E(BOND)=704.510 E(ANGL)=585.988 | | E(DIHE)=2644.881 E(IMPR)=169.740 E(VDW )=-10754.392 E(ELEC)=-20383.428 | | E(HARM)=0.000 E(CDIH)=4.194 E(NOE )=11.110 E(SANI)=94.818 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-26938.155 grad(E)=3.345 E(BOND)=704.517 E(ANGL)=583.136 | | E(DIHE)=2644.766 E(IMPR)=165.271 E(VDW )=-10778.712 E(ELEC)=-20367.302 | | E(HARM)=0.000 E(CDIH)=4.152 E(NOE )=11.174 E(SANI)=94.844 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26938.965 grad(E)=3.848 E(BOND)=705.067 E(ANGL)=582.927 | | E(DIHE)=2644.739 E(IMPR)=166.345 E(VDW )=-10785.540 E(ELEC)=-20362.692 | | E(HARM)=0.000 E(CDIH)=4.140 E(NOE )=11.194 E(SANI)=94.855 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-26948.416 grad(E)=3.107 E(BOND)=703.641 E(ANGL)=581.502 | | E(DIHE)=2644.625 E(IMPR)=164.482 E(VDW )=-10794.473 E(ELEC)=-20358.451 | | E(HARM)=0.000 E(CDIH)=4.150 E(NOE )=11.222 E(SANI)=94.884 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-26960.341 grad(E)=4.019 E(BOND)=703.473 E(ANGL)=582.366 | | E(DIHE)=2644.389 E(IMPR)=164.936 E(VDW )=-10820.058 E(ELEC)=-20345.937 | | E(HARM)=0.000 E(CDIH)=4.183 E(NOE )=11.312 E(SANI)=94.994 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26928.410 grad(E)=19.365 E(BOND)=704.868 E(ANGL)=588.186 | | E(DIHE)=2643.817 E(IMPR)=211.656 E(VDW )=-10851.402 E(ELEC)=-20336.237 | | E(HARM)=0.000 E(CDIH)=4.247 E(NOE )=11.402 E(SANI)=95.052 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-26966.450 grad(E)=4.892 E(BOND)=703.029 E(ANGL)=583.053 | | E(DIHE)=2644.215 E(IMPR)=165.084 E(VDW )=-10829.204 E(ELEC)=-20343.168 | | E(HARM)=0.000 E(CDIH)=4.200 E(NOE )=11.335 E(SANI)=95.005 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-26976.310 grad(E)=3.455 E(BOND)=702.247 E(ANGL)=583.487 | | E(DIHE)=2644.149 E(IMPR)=162.823 E(VDW )=-10838.174 E(ELEC)=-20341.406 | | E(HARM)=0.000 E(CDIH)=4.219 E(NOE )=11.352 E(SANI)=94.993 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-26982.299 grad(E)=4.083 E(BOND)=702.810 E(ANGL)=586.441 | | E(DIHE)=2644.071 E(IMPR)=164.506 E(VDW )=-10852.154 E(ELEC)=-20338.592 | | E(HARM)=0.000 E(CDIH)=4.254 E(NOE )=11.383 E(SANI)=94.982 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-26994.687 grad(E)=3.450 E(BOND)=703.022 E(ANGL)=586.580 | | E(DIHE)=2643.933 E(IMPR)=162.786 E(VDW )=-10865.368 E(ELEC)=-20336.247 | | E(HARM)=0.000 E(CDIH)=4.284 E(NOE )=11.401 E(SANI)=94.922 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26994.985 grad(E)=3.958 E(BOND)=703.303 E(ANGL)=586.885 | | E(DIHE)=2643.911 E(IMPR)=163.839 E(VDW )=-10867.709 E(ELEC)=-20335.821 | | E(HARM)=0.000 E(CDIH)=4.290 E(NOE )=11.405 E(SANI)=94.912 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-27006.281 grad(E)=6.313 E(BOND)=702.272 E(ANGL)=582.201 | | E(DIHE)=2643.603 E(IMPR)=166.462 E(VDW )=-10876.432 E(ELEC)=-20334.837 | | E(HARM)=0.000 E(CDIH)=4.257 E(NOE )=11.394 E(SANI)=94.801 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-27006.292 grad(E)=6.124 E(BOND)=702.256 E(ANGL)=582.289 | | E(DIHE)=2643.611 E(IMPR)=166.136 E(VDW )=-10876.173 E(ELEC)=-20334.868 | | E(HARM)=0.000 E(CDIH)=4.258 E(NOE )=11.394 E(SANI)=94.804 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-27018.197 grad(E)=3.304 E(BOND)=702.020 E(ANGL)=579.220 | | E(DIHE)=2643.554 E(IMPR)=163.738 E(VDW )=-10884.128 E(ELEC)=-20332.900 | | E(HARM)=0.000 E(CDIH)=4.215 E(NOE )=11.392 E(SANI)=94.692 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-27018.231 grad(E)=3.461 E(BOND)=702.093 E(ANGL)=579.150 | | E(DIHE)=2643.553 E(IMPR)=164.027 E(VDW )=-10884.556 E(ELEC)=-20332.789 | | E(HARM)=0.000 E(CDIH)=4.212 E(NOE )=11.392 E(SANI)=94.687 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-27024.870 grad(E)=2.902 E(BOND)=699.673 E(ANGL)=577.021 | | E(DIHE)=2643.459 E(IMPR)=162.906 E(VDW )=-10887.153 E(ELEC)=-20330.982 | | E(HARM)=0.000 E(CDIH)=4.176 E(NOE )=11.388 E(SANI)=94.641 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-27036.741 grad(E)=3.727 E(BOND)=693.565 E(ANGL)=573.150 | | E(DIHE)=2643.140 E(IMPR)=164.081 E(VDW )=-10896.894 E(ELEC)=-20323.689 | | E(HARM)=0.000 E(CDIH)=4.040 E(NOE )=11.384 E(SANI)=94.482 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-27024.292 grad(E)=13.415 E(BOND)=685.013 E(ANGL)=568.111 | | E(DIHE)=2642.424 E(IMPR)=187.253 E(VDW )=-10890.095 E(ELEC)=-20326.557 | | E(HARM)=0.000 E(CDIH)=3.794 E(NOE )=11.286 E(SANI)=94.478 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-27043.662 grad(E)=4.663 E(BOND)=689.267 E(ANGL)=569.934 | | E(DIHE)=2642.850 E(IMPR)=163.917 E(VDW )=-10894.611 E(ELEC)=-20324.782 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=11.344 E(SANI)=94.473 | ------------------------------------------------------------------------------- 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 5773 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5773 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 $FILENAME set to "refinedPDB/resa_04.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_04_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_04.vio" (string) CNSsolve> else CNSsolve> evaluate ($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=$viofile end ASSFIL: file resa_04.vio opened. CNSsolve> set print_file=$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 =-5229.812 grad(E)=7.694 E(BOND)=410.488 E(ANGL)=540.866 | | E(DIHE)=660.713 E(IMPR)=163.917 E(VDW )=-1104.466 E(ELEC)=-6011.092 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=11.344 E(SANI)=94.473 | ------------------------------------------------------------------------------- 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 =-5229.812 grad(E)=7.694 E(BOND)=410.488 E(ANGL)=540.866 | | E(DIHE)=660.713 E(IMPR)=163.917 E(VDW )=-1104.466 E(ELEC)=-6011.092 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=11.344 E(SANI)=94.473 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.755330E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 0.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.575 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.574761 (real) CNSsolve>evaluate ($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 $RMS_BONDS set to 0.133594E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 1 RMS deviation= 0.921 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.920610 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 43 RMS deviation= 1.893 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.89323 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1178 RMS deviation= 40.961 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 40.9610 (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 $RMS_SANI set to 1.59611 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 13.0000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5773 atoms have been selected out of 5773 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5773 ASSFIL: file resa_04.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_04_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: 23437520 bytes Maximum dynamic memory overhead: 3856 bytes Program started at: 14:40:23 on 29-Apr-2011 Program stopped at: 14:46:53 on 29-Apr-2011 CPU time used: 389.4438 seconds ============================================================